Mercurial > repos > deepakjadmin > mayatool3_test3

annotate mayachemtools/data/Sample.sdf @ 5:9a001a14a022 draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
Deleted selected files
author deepakjadmin
date Thu, 15 Dec 2016 14:04:29 -0500
parents 73ae111cf86f
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1 Elinogrel
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4 34 37 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5 5.1112 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6 5.1112 1.5200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7 4.3967 1.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8 3.6822 1.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9 2.9678 1.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10 2.2533 1.5200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11 1.5388 1.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12 0.8244 1.5200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
13 1.5388 0.2825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
14 0.8244 -0.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
15 0.1099 0.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
16 -0.6046 -0.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
17 -0.6046 -0.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
18 -1.3191 -1.3675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
19 -2.0335 -0.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
20 -2.0335 -0.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
21 -2.7480 -1.3675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
22 -3.4625 -0.9550 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
23 -3.8750 -1.6695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
24 -3.0500 -0.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
25 -4.1769 -0.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
26 -4.2632 0.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
27 -5.0701 0.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
28 -5.4826 -0.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
29 -6.3031 -0.3512 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
30 -4.9306 -0.8781 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
31 0.1099 -1.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
32 0.8244 -0.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
33 2.2533 -0.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
34 2.2533 -0.9550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
35 2.9678 0.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
36 3.6822 -0.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
37 4.3967 0.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
38 5.1112 -0.1300 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
39 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
40 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
41 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
42 4 5 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
43 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
44 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
45 7 8 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
46 7 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
47 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
48 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
49 11 12 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
50 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
51 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
52 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
53 15 16 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
54 15 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
55 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
56 18 19 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
57 18 20 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
58 18 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
59 21 22 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
60 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
61 23 24 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
62 24 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
63 24 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
64 21 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
65 13 27 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
66 27 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
67 10 28 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
68 9 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
69 29 30 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
70 29 31 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
71 5 31 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
72 31 32 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
73 32 33 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
74 3 33 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
75 33 34 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
76 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
77 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
78 Elinogrel
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
79
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
80 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
81 C20H15ClFN5O5S2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
82
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
83 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
84 523.95
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
85
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
86 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
87 523.0187
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
88
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
89 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
90 34
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
91
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
92 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
93 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
94
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
95 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
96 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
97
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
98 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
99 389.73
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
100
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
101 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
102 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
103
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
104 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
105 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
106
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
107 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
108 10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
109
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
110 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
111 5.81
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
112
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
113 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
114 128.53
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
115
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
116 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
117 142.16
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
118
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
119 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
120 0.05
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
121
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
122 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
123 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
124
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
125 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
126 86
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
127
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
128 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
129 Rolapitant
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
130 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
131
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
132 35 38 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
133 -2.9758 -4.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
134 -3.6903 -4.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
135 -4.4028 -4.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
136 -4.4019 -5.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
137 -3.6827 -6.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
138 -2.9731 -5.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
139 -3.0958 -2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
140 -3.0958 -3.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
141 -2.3838 -4.2292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
142 -1.6718 -3.8208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
143 -1.6718 -2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
144 -1.7528 -4.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
145 -3.0593 -2.0920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
146 -2.3832 -2.5724 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
147 -1.7174 -2.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
148 -1.9820 -1.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
149 -2.8112 -1.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
150 -3.3032 -0.6383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
151 -1.0359 -4.3482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
152 -0.3239 -4.7649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
153 0.3930 -4.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
154 -0.3288 -5.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
155 1.1031 -4.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
156 1.8195 -4.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
157 1.8249 -3.5439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
158 1.1078 -3.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
159 0.3943 -3.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
160 1.1098 -2.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
161 1.1042 -1.4750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
162 1.9333 -2.3000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
163 0.2833 -2.3000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
164 2.5313 -4.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
165 3.2417 -5.1958 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
166 2.1125 -5.4958 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
167 2.9375 -4.0667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
168 16 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
169 17 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
170 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
171 17 18 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
172 12 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
173 3 4 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
174 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
175 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
176 7 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
177 20 22 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
178 8 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
179 21 23 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
180 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
181 23 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
182 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
183 24 25 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
184 11 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
185 25 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
186 9 1 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
187 26 27 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
188 27 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
189 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
190 26 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
191 9 12 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
192 28 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
193 14 13 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
194 28 30 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
195 1 2 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
196 28 31 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
197 5 6 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
198 24 32 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
199 6 1 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
200 32 33 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
201 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
202 32 34 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
203 32 35 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
204 14 15 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
205 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
206 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
207 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
208 Rolapitant
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
209
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
210 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
211 C25H26F6N2O2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
212
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
213 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
214 500.48
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
215
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
216 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
217 500.1898
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
218
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
219 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
220 35
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
221
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
222 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
223 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
224
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
225 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
226 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
227
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
228 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
229 427.34
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
230
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
231 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
232 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
233
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
234 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
235 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
236
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
237 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
238 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
239
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
240 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
241 6.59
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
242
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
243 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
244 117.77
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
245
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
246 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
247 50.36
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
248
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
249 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
250 0.48
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
251
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
252 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
253 12
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
254
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
255 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
256 67
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
257
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
258 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
259 Tozasertib
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
260 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
261
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
262 33 37 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
263 6.8090 1.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
264 6.1321 1.6080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
265 6.2020 2.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
266 5.5251 2.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
267 4.7782 2.5512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
268 4.7083 1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
269 5.3852 1.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
270 4.1013 3.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
271 4.1713 3.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
272 3.4943 4.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
273 3.5643 5.1384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
274 4.3112 5.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
275 5.0337 5.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
276 5.6357 5.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
277 6.4459 5.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
278 5.2853 6.4016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
279 4.4667 6.2991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
280 2.7475 3.9660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
281 2.6775 3.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
282 1.9306 2.7935 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
283 1.2537 3.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
284 1.3237 4.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
285 0.6467 4.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
286 -0.1001 4.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
287 -0.7771 4.6799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
288 -0.7071 5.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
289 0.0398 5.8524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
290 -1.3840 5.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
291 -1.7344 6.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
292 -2.2060 6.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
293 -0.1701 3.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
294 0.5068 2.9147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
295 3.3544 2.6724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
296 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
297 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
298 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
299 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
300 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
301 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
302 2 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
303 5 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
304 8 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
305 9 10 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
306 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
307 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
308 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
309 13 14 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
310 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
311 14 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
312 16 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
313 12 17 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
314 10 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
315 18 19 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
316 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
317 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
318 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
319 22 23 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
320 23 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
321 24 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
322 25 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
323 26 27 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
324 26 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
325 28 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
326 29 30 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
327 28 30 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
328 24 31 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
329 31 32 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
330 21 32 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
331 19 33 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
332 8 33 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
333 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
334 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
335 Tozasertib
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
336
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
337 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
338 C23H28N8OS
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
339
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
340 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
341 464.59
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
342
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
343 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
344 464.2107
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
345
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
346 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
347 33
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
348
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
349 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
350 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
351
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
352 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
353 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
354
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
355 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
356 403.50
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
357
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
358 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
359 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
360
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
361 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
362 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
363
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
364 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
365 9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
366
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
367 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
368 4.49
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
369
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
370 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
371 132.16
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
372
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
373 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
374 102.07
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
375
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
376 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
377 0.39
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
378
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
379 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
380 9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
381
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
382 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
383 79
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
384
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
385 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
386 Coleneuramide
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
387 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
388
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
389 54 58 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
390 -1.5583 -2.8292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
391 -1.9750 -2.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
392 -2.7994 -2.1150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
393 -3.2134 -2.8325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
394 -2.7967 -3.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
395 -1.9661 -3.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
396 0.5875 -1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
397 0.5875 -2.4167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
398 1.2995 -2.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
399 1.2995 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
400 2.0115 -1.5917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
401 2.0080 -2.4167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
402 2.7168 -2.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
403 3.4336 -2.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
404 2.7238 -1.1799 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
405 3.4332 -1.6002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
406 3.4501 0.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
407 2.7291 -0.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
408 4.1595 -0.3743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
409 4.1506 -1.1959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
410 4.9292 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
411 5.4194 -0.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
412 4.9436 -0.1290 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
413 4.1458 -2.0208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
414 3.4250 -0.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
415 4.1542 0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
416 2.0042 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
417 2.0000 -3.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
418 -0.1264 -2.8302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
419 -0.8414 -2.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
420 -0.8426 -1.5937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
421 -1.1334 -3.5363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
422 -1.5333 -4.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
423 -3.2078 -4.2645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
424 -4.0391 -2.8354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
425 -4.7502 -3.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
426 -5.4680 -2.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
427 -4.7436 -4.0786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
428 -3.2131 -1.4012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
429 -2.8018 -0.6861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
430 -3.2154 0.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
431 -2.8041 0.7429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
432 -1.9768 -0.6847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
433 -4.0381 -1.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
434 5.2071 0.6528 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
435 6.0159 0.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
436 4.6617 1.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
437 6.5612 0.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
438 7.3700 0.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
439 7.9153 -0.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
440 8.7241 -0.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
441 7.6519 -1.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
442 2.7167 -2.0042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
443 5.7667 -0.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
444 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
445 19 26 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
446 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
447 11 27 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
448 11 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
449 12 28 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
450 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
451 8 29 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
452 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
453 29 30 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
454 1 30 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
455 14 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
456 30 31 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
457 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
458 1 32 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
459 32 33 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
460 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
461 5 34 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
462 1 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
463 4 35 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
464 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
465 35 36 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
466 15 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
467 36 37 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
468 16 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
469 36 38 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
470 19 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
471 3 39 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
472 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
473 39 40 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
474 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
475 40 41 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
476 7 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
477 41 42 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
478 8 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
479 40 43 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
480 9 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
481 39 44 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
482 11 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
483 23 45 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
484 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
485 45 46 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
486 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
487 45 47 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
488 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
489 46 48 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
490 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
491 48 49 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
492 23 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
493 49 50 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
494 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
495 50 51 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
496 20 24 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
497 50 52 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
498 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
499 15 53 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
500 16 25 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
501 23 54 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
502 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
503 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
504 Coleneuramide
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
505
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
506 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
507 C39H68N2O8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
508
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
509 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
510 692.97
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
511
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
512 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
513 692.4976
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
514
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
515 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
516 49
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
517
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
518 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
519 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
520
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
521 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
522 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
523
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
524 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
525 708.50
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
526
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
527 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
528 12
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
529
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
530 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
531 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
532
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
533 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
534 10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
535
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
536 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
537 6.59
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
538
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
539 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
540 191.02
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
541
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
542 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
543 159.65
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
544
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
545 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
546 0.95
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
547
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
548 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
549 37
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
550
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
551 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
552 66
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
553
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
554 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
555 Esomeprazole
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
556 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
557
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
558 24 26 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
559 3.4990 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
560 2.7845 0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
561 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
562 1.3556 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
563 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
564 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
565 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
566 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
567 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
568 -1.4534 1.5229 0.0000 S 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
569 -1.8659 2.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
570 -1.8659 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
571 -2.6909 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
572 -3.1034 0.0940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
573 -3.9284 0.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
574 -4.3409 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
575 -5.1659 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
576 -3.9284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
577 -4.3409 2.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
578 -3.9284 2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
579 -3.1034 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
580 -2.6909 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
581 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
582 2.0701 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
583 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
584 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
585 3 4 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
586 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
587 5 6 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
588 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
589 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
590 8 9 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
591 5 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
592 8 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
593 10 11 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
594 10 12 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
595 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
596 13 14 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
597 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
598 15 16 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
599 16 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
600 16 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
601 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
602 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
603 18 21 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
604 13 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
605 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
606 6 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
607 23 24 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
608 3 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
609 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
610 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
611 Esomeprazole
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
612
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
613 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
614 C17H19N3O3S
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
615
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
616 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
617 345.42
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
618
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
619 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
620 345.1147
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
621
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
622 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
623 24
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
624
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
625 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
626 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
627
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
628 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
629 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
630
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
631 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
632 292.28
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
633
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
634 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
635 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
636
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
637 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
638 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
639
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
640 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
641 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
642
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
643 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
644 3.61
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
645
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
646 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
647 93.09
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
648
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
649 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
650 77.10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
651
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
652 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
653 0.29
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
654
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
655 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
656 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
657
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
658 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
659 74
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
660
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
661 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
662 Ertapenem
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
663 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
664
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
665 35 38 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
666 -0.3301 -0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
667 -0.3301 0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
668 -1.0463 0.8708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
669 -1.7542 -0.3708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
670 -1.7588 0.4587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
671 -2.5883 0.4541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
672 -2.5837 -0.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
673 -3.1749 1.0342 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
674 -2.9658 1.8323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
675 -3.9706 0.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
676 -3.4042 0.1542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
677 -3.1638 -0.9620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
678 0.2532 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
679 0.0397 -1.7511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
680 1.0501 -0.7407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
681 -1.0453 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
682 0.3850 0.8655 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
683 1.0988 0.4518 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
684 1.1814 -0.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
685 1.9881 -0.5386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
686 2.4018 0.1752 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
687 1.8507 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
688 3.2224 0.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
689 3.7063 -0.4080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
690 3.5591 1.0133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
691 4.3798 1.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
692 4.8605 0.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
693 5.6804 0.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
694 6.0179 1.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
695 5.5294 1.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
696 4.7112 1.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
697 5.8635 2.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
698 6.6838 2.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
699 5.3773 3.3578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
700 -1.9792 1.2625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
701 2 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
702 6 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
703 18 17 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
704 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
705 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
706 8 9 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
707 8 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
708 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
709 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
710 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
711 22 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
712 1 2 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
713 21 23 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
714 6 11 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
715 23 24 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
716 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
717 23 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
718 7 12 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
719 25 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
720 3 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
721 26 27 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
722 1 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
723 27 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
724 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
725 28 29 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
726 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
727 29 30 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
728 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
729 30 31 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
730 31 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
731 13 15 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
732 30 32 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
733 7 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
734 32 33 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
735 3 16 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
736 32 34 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
737 4 1 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
738 5 35 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
739 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
740 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
741 Ertapenem
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
742
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
743 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
744 C22H25N3O7S
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
745
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
746 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
747 475.51
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
748
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
749 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
750 475.1413
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
751
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
752 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
753 33
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
754
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
755 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
756 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
757
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
758 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
759 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
760
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
761 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
762 420.74
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
763
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
764 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
765 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
766
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
767 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
768 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
769
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
770 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
771 10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
772
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
773 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
774 2.37
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
775
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
776 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
777 121.99
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
778
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
779 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
780 156.27
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
781
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
782 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
783 0.45
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
784
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
785 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
786 10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
787
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
788 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
789 70
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
790
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
791 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
792 Reboxetine
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
793 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
794
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
795 23 25 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
796 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
797 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
798 -1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
799 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
800 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
801 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
802 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
803 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
804 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
805 -2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
806 -3.5724 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
807 -4.2868 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
808 -5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
809 -5.7158 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
810 -5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
811 -5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
812 -4.2868 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
813 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
814 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
815 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
816 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
817 -4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
818 -4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
819 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
820 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
821 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
822 4 5 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
823 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
824 6 7 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
825 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
826 8 9 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
827 4 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
828 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
829 11 10 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
830 12 11 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
831 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
832 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
833 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
834 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
835 16 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
836 12 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
837 11 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
838 18 19 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
839 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
840 20 21 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
841 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
842 22 23 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
843 18 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
844 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
845 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
846 Reboxetine
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
847
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
848 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
849 C19H23NO3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
850
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
851 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
852 313.39
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
853
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
854 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
855 313.1678
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
856
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
857 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
858 23
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
859
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
860 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
861 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
862
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
863 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
864 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
865
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
866 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
867 299.91
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
868
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
869 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
870 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
871
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
872 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
873 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
874
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
875 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
876 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
877
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
878 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
879 4.62
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
880
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
881 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
882 92.50
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
883
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
884 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
885 41.79
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
886
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
887 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
888 0.37
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
889
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
890 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
891 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
892
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
893 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
894 57
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
895
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
896 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
897 Vernakalant
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
898 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
899
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
900 25 27 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
901 -3.4879 2.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
902 -3.4848 1.5086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
903 -2.7689 1.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
904 -2.0559 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
905 -1.3399 1.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
906 -1.3369 0.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
907 -0.6209 -0.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
908 0.0920 0.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
909 0.8080 -0.1257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
910 1.5209 0.2894 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
911 1.5179 1.1144 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
912 2.2309 1.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
913 2.9469 1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
914 2.9499 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
915 2.2369 -0.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
916 -2.0499 -0.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
917 -2.7658 0.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
918 -3.4788 -0.1414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
919 -3.4758 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
920 0.8019 1.5243 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
921 0.0269 1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
922 -0.4816 1.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
923 -0.0208 2.5754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
924 -0.3036 3.3504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
925 0.7724 2.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
926 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
927 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
928 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
929 4 5 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
930 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
931 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
932 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
933 8 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
934 10 9 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
935 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
936 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
937 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
938 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
939 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
940 10 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
941 6 16 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
942 16 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
943 3 17 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
944 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
945 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
946 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
947 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
948 23 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
949 23 24 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
950 23 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
951 20 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
952 11 20 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
953 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
954 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
955 Vernakalant
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
956
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
957 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
958 C20H31NO4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
959
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
960 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
961 349.46
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
962
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
963 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
964 349.2253
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
965
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
966 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
967 25
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
968
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
969 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
970 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
971
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
972 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
973 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
974
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
975 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
976 344.82
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
977
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
978 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
979 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
980
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
981 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
982 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
983
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
984 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
985 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
986
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
987 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
988 4.35
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
989
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
990 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
991 100.45
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
992
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
993 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
994 51.16
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
995
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
996 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
997 0.70
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
998
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
999 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1000 14
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1001
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1002 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1003 58
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1004
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1005 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1006 Solabegron
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1007 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1008
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1009 29 31 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1010 4.1624 -1.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1011 4.8769 -0.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1012 4.8769 0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1013 4.1624 0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1014 3.4479 0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1015 3.4479 -0.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1016 5.5914 0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1017 2.7335 0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1018 2.0190 0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1019 2.7335 1.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1020 2.0190 1.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1021 1.3045 1.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1022 1.3045 0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1023 -0.1244 0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1024 -0.8389 0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1025 -2.2678 0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1026 -2.9823 0.5014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1027 -3.6968 0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1028 -5.1257 0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1029 -4.4112 0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1030 -3.6968 -0.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1031 -4.4112 -1.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1032 -5.1257 -0.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1033 6.3058 0.0889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1034 5.5914 1.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1035 -2.9823 1.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1036 -4.4112 -1.9736 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1037 0.5901 0.0889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1038 -1.5534 0.5014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1039 1 2 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1040 1 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1041 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1042 3 4 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1043 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1044 5 6 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1045 3 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1046 7 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1047 7 24 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1048 5 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1049 9 8 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1050 8 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1051 9 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1052 10 11 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1053 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1054 12 13 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1055 13 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1056 28 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1057 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1058 15 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1059 29 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1060 16 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1061 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1062 20 18 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1063 18 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1064 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1065 19 23 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1066 21 22 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1067 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1068 17 26 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1069 22 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1070 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1071 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1072 Solabegron
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1073
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1074 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1075 C23H23ClN2O3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1076
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1077 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1078 410.89
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1079
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1080 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1081 410.1397
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1082
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1083 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1084 29
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1085
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1086 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1087 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1088
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1089 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1090 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1091
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1092 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1093 373.86
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1094
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1095 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1096 9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1097
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1098 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1099 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1100
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1101 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1102 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1103
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1104 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1105 5.29
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1106
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1107 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1108 118.08
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1109
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1110 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1111 81.59
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1112
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1113 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1114 0.17
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1115
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1116 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1117 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1118
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1119 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1120 54
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1121
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1122 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1123 Rotigaptide
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1124 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1125
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1126 44 46 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1127 2.0000 -15.8920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1128 1.3326 -16.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1129 1.5875 -17.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1130 2.4125 -17.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1131 2.6674 -16.3769 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1132 2.0000 -15.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1133 3.4521 -16.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1134 2.7145 -14.6545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1135 1.2855 -14.6545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1136 0.5711 -15.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1137 1.2855 -13.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1138 -0.1434 -14.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1139 -0.8579 -15.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1140 -0.1434 -13.8295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1141 0.8217 -13.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1142 -0.4650 -12.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1143 -0.0011 -13.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1144 1.1806 -12.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1145 0.7167 -11.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1146 -0.1060 -11.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1147 -0.5699 -11.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1148 3.6236 -15.3150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1149 4.0651 -16.6740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1150 3.4932 -13.9865 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1151 3.0758 -14.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1152 4.3795 -14.9846 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1153 4.2989 -14.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1154 5.0912 -15.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1155 5.8085 -14.9944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1156 5.0855 -16.2270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1157 6.5201 -15.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1158 7.2374 -15.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1159 7.9490 -15.4215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1160 7.2430 -14.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1161 8.6663 -15.0139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1162 9.3779 -15.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1163 8.6719 -14.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1164 10.0952 -15.0237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1165 9.3723 -16.2563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1166 10.8068 -15.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1167 11.5241 -15.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1168 12.2357 -15.4509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1169 11.5297 -14.2085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1170 3.1628 -13.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1171 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1172 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1173 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1174 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1175 1 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1176 1 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1177 5 7 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1178 6 8 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1179 6 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1180 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1181 9 11 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1182 10 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1183 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1184 12 14 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1185 11 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1186 17 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1187 15 18 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1188 16 17 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1189 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1190 19 20 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1191 16 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1192 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1193 7 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1194 7 23 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1195 25 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1196 22 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1197 24 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1198 26 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1199 24 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1200 26 28 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1201 28 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1202 28 30 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1203 29 31 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1204 31 32 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1205 32 33 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1206 32 34 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1207 33 35 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1208 35 36 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1209 35 37 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1210 36 38 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1211 36 39 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1212 38 40 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1213 40 41 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1214 41 42 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1215 41 43 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1216 24 44 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1217 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1218 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1219 Rotigaptide
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1220
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1221 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1222 C28H39N7O9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1223
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1224 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1225 617.65
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1226
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1227 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1228 617.2809
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1229
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1230 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1231 44
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1232
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1233 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1234 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1235
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1236 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1237 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1238
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1239 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1240 574.69
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1241
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1242 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1243 12
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1244
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1245 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1246 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1247
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1248 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1249 16
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1250
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1251 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1252 -0.81
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1253
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1254 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1255 157.61
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1256
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1257 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1258 240.57
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1259
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1260 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1261 0.54
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1262
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1263 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1264 15
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1265
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1266 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1267 61
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1268
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1269 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1270 Methynodiol diacetate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1271 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1272
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1273 33 36 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1274 -0.4946 -1.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1275 -0.4946 -0.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1276 0.2198 -0.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1277 0.2198 -1.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1278 0.9344 -1.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1279 1.6488 -1.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1280 2.3633 -1.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1281 2.3633 -0.6508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1282 3.0777 -0.2383 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1283 3.8624 -0.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1284 4.3473 0.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1285 3.8624 0.8417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1286 4.6101 1.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1287 5.3577 1.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1288 3.0777 0.5867 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1289 3.0777 1.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1290 2.3633 0.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1291 1.6488 0.5867 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1292 1.6488 -0.2383 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1293 0.9344 -0.6508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1294 0.9344 0.1742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1295 -1.9236 -1.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1296 -2.6380 -1.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1297 -1.9236 -0.6508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1298 -1.2091 -1.8883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1299 4.2543 2.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1300 4.0566 3.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1301 5.0512 1.9948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1302 3.6628 1.6421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1303 0.9344 0.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1304 1.6488 -1.0633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1305 2.3633 0.1742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1306 3.0777 -1.0633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1307 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1308 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1309 1 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1310 4 5 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1311 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1312 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1313 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1314 8 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1315 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1316 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1317 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1318 12 13 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1319 13 14 3 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1320 12 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1321 9 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1322 15 16 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1323 15 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1324 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1325 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1326 8 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1327 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1328 3 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1329 5 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1330 20 21 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1331 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1332 22 24 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1333 22 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1334 1 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1335 26 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1336 26 28 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1337 26 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1338 12 29 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1339 18 30 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1340 19 31 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1341 8 32 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1342 9 33 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1343 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1344 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1345 Methynodiol diacetate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1346
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1347 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1348 C25H34O4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1349
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1350 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1351 398.54
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1352
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1353 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1354 398.2457
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1355
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1356 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1357 29
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1358
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1359 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1360 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1361
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1362 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1363 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1364
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1365 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1366 413.58
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1367
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1368 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1369 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1370
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1371 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1372 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1373
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1374 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1375 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1376
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1377 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1378 5.24
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1379
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1380 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1381 111.54
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1382
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1383 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1384 52.60
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1385
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1386 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1387 0.76
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1388
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1389 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1390 19
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1391
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1392 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1393 38
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1394
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1395 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1396 Phytic acid
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1397 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1398
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1399 36 36 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1400 1.1459 -2.5475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1401 0.4284 -2.1403 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1402 -0.2891 -1.7331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1403 0.0213 -2.8578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1404 0.8356 -1.4228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1405 0.4178 -0.7114 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1406 0.8250 0.0061 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1407 1.6499 0.0122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1408 2.0677 -0.6991 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1409 2.7791 -0.2813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1410 1.3563 -1.1169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1411 2.4855 -1.4105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1412 0.4072 0.7175 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1413 0.8143 1.4350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1414 1.6393 1.4412 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1415 1.6332 2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1416 1.6455 0.6162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1417 2.4643 1.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1418 -0.4178 0.7114 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1419 -0.8356 1.4228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1420 -0.4284 2.1403 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1421 -1.1459 2.5475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1422 0.2891 1.7331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1423 -0.0213 2.8578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1424 -0.8250 -0.0061 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1425 -1.6499 -0.0122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1426 -2.0677 0.6991 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1427 -2.7791 0.2813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1428 -1.3563 1.1169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1429 -2.4855 1.4105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1430 -0.4072 -0.7175 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1431 -0.8143 -1.4350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1432 -1.6393 -1.4412 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1433 -1.6332 -2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1434 -1.6455 -0.6162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1435 -2.4643 -1.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1436 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1437 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1438 2 4 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1439 2 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1440 6 5 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1441 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1442 7 8 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1443 8 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1444 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1445 9 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1446 9 12 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1447 7 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1448 13 14 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1449 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1450 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1451 15 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1452 15 18 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1453 13 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1454 19 20 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1455 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1456 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1457 21 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1458 21 24 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1459 19 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1460 25 26 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1461 26 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1462 27 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1463 27 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1464 27 30 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1465 25 31 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1466 6 31 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1467 31 32 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1468 32 33 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1469 33 34 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1470 33 35 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1471 33 36 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1472 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1473 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1474 Phytic acid
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1475
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1476 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1477 C6H18O24P6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1478
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1479 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1480 660.04
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1481
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1482 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1483 659.8614
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1484
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1485 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1486 36
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1487
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1488 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1489 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1490
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1491 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1492 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1493
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1494 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1495 429.94
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1496
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1497 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1498 12
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1499
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1500 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1501 12
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1502
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1503 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1504 24
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1505
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1506 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1507 0.63
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1508
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1509 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1510 102.93
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1511
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1512 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1513 400.56
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1514
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1515 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1516 1.00
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1517
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1518 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1519 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1520
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1521 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1522 28
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1523
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1524 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1525 Lubiprostone
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1526 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1527
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1528 29 30 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1529 -1.5546 -1.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1530 -0.9415 -1.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1531 -0.1569 -1.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1532 0.4562 -2.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1533 1.2408 -1.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1534 1.8540 -2.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1535 2.6386 -2.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1536 -2.3249 -1.6225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1537 -1.4255 -0.5120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1538 4.4711 -3.3131 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1539 4.0586 -2.5986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1540 4.4711 -1.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1541 5.2961 -1.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1542 5.7087 -2.5986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1543 5.2961 -3.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1544 3.2516 -2.7702 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1545 3.1655 -3.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1546 3.9191 -3.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1547 2.4509 -4.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1548 6.3407 -3.1290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1549 6.3407 -2.0683 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1550 5.8104 -1.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1551 6.0925 -0.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1552 5.5622 -0.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1553 5.8444 0.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1554 6.9726 -1.5380 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1555 6.8709 -2.7003 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1556 3.5737 -1.9312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1557 4.8067 -4.0668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1558 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1559 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1560 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1561 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1562 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1563 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1564 1 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1565 1 9 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1566 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1567 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1568 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1569 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1570 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1571 10 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1572 16 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1573 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1574 10 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1575 11 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1576 17 19 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1577 14 20 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1578 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1579 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1580 23 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1581 24 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1582 21 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1583 21 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1584 14 21 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1585 16 7 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1586 11 28 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1587 10 29 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1588 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1589 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1590 Lubiprostone
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1591
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1592 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1593 C20H32F2O5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1594
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1595 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1596 390.46
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1597
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1598 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1599 390.2218
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1600
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1601 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1602 27
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1603
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1604 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1605 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1606
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1607 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1608 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1609
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1610 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1611 380.65
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1612
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1613 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1614 11
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1615
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1616 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1617 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1618
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1619 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1620 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1621
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1622 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1623 5.17
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1624
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1625 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1626 97.01
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1627
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1628 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1629 85.90
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1630
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1631 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1632 0.90
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1633
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1634 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1635 18
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1636
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1637 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1638 45
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1639
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1640 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1641 Fluperolone acetate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1642 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1643
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1644 33 36 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1645 -1.9304 -3.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1646 -1.9304 -4.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1647 -1.2177 -4.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1648 -1.2177 -3.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1649 -0.5055 -3.4937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1650 -0.5045 -4.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1651 0.2072 -4.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1652 0.9219 -4.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1653 0.2051 -3.0777 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1654 0.9166 -3.4941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1655 0.9244 -1.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1656 0.2059 -2.2556 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1657 1.6362 -2.2644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1658 1.6256 -3.0847 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1659 2.4241 -2.0153 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1660 -2.6472 -4.7277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1661 2.5982 -1.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1662 1.9871 -0.6474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1663 1.1986 -0.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1664 3.3843 -0.9514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1665 -0.5129 -2.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1666 0.9087 -2.6681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1667 -0.5129 -1.8386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1668 1.6301 -1.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1669 0.2002 -3.9024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1670 1.6176 -3.9066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1671 2.1611 0.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1672 3.2103 -1.7585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1673 1.5498 0.7175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1674 0.7616 0.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1675 1.7238 1.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1676 2.4069 -3.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1677 2.9000 -2.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1678 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1679 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1680 2 16 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1681 8 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1682 15 17 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1683 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1684 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1685 3 6 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1686 18 19 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1687 5 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1688 17 20 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1689 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1690 5 21 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1691 10 22 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1692 9 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1693 12 23 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1694 10 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1695 13 24 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1696 13 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1697 9 25 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1698 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1699 14 26 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1700 18 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1701 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1702 15 28 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1703 1 4 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1704 27 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1705 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1706 29 30 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1707 5 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1708 29 31 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1709 14 32 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1710 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1711 15 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1712 32 33 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1713 15 33 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1714 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1715 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1716 Fluperolone acetate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1717
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1718 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1719 C24H31FO6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1720
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1721 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1722 434.50
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1723
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1724 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1725 434.2105
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1726
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1727 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1728 31
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1729
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1730 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1731 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1732
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1733 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1734 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1735
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1736 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1737 419.93
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1738
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1739 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1740 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1741
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1742 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1743 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1744
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1745 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1746 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1747
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1748 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1749 3.75
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1750
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1751 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1752 111.59
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1753
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1754 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1755 100.90
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1756
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1757 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1758 0.71
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1759
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1760 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1761 17
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1762
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1763 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1764 48
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1765
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1766 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1767 Oxytetracycline
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1768 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1769
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1770 33 36 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1771 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1772 2.8579 -4.9500 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1773 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1774 2.8579 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1775 3.5724 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1776 4.2868 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1777 4.2868 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1778 5.0013 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1779 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1780 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1781 5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1782 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1783 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1784 7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1785 7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1786 7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1787 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1788 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1789 5.7158 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1790 6.1031 -4.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1791 5.3285 -4.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1792 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1793 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1794 3.5724 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1795 3.5724 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1796 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1797 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1798 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1799 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1800 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1801 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1802 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1803 1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1804 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1805 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1806 4 2 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1807 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1808 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1809 6 7 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1810 6 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1811 8 9 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1812 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1813 10 11 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1814 10 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1815 12 13 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1816 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1817 13 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1818 15 16 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1819 16 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1820 17 18 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1821 12 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1822 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1823 8 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1824 19 20 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1825 19 21 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1826 9 22 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1827 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1828 22 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1829 5 24 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1830 24 25 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1831 24 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1832 26 27 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1833 26 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1834 28 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1835 29 30 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1836 29 31 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1837 28 32 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1838 4 32 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1839 32 33 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1840 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1841 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1842 Oxytetracycline
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1843
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1844 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1845 C22H24N2O9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1846
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1847 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1848 460.43
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1849
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1850 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1851 460.1482
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1852
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1853 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1854 33
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1855
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1856 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1857 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1858
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1859 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1860 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1861
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1862 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1863 408.81
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1864
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1865 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1866 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1867
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1868 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1869 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1870
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1871 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1872 11
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1873
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1874 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1875 -0.38
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1876
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1877 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1878 112.47
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1879
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1880 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1881 201.85
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1882
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1883 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1884 0.41
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1885
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1886 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1887 9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1888
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1889 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1890 60
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1891
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1892 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1893 Suloctidil
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1894 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1895
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1896 23 23 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1897 1.5731 -0.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1898 1.5982 0.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1899 2.2748 -0.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1900 0.8465 -0.7794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1901 2.3249 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1902 3.0014 -0.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1903 0.1449 -0.3454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1904 0.8214 -1.6040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1905 3.0265 0.3924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1906 -0.5818 -0.7359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1907 0.1699 0.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1908 3.7532 0.7829 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1909 -1.2834 -0.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1910 3.7783 1.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1911 -2.0101 -0.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1912 3.0767 2.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1913 4.5050 1.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1914 -2.7117 -0.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1915 -3.4384 -0.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1916 -4.1400 -0.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1917 -4.8667 -0.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1918 -5.5682 -0.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1919 -6.2949 -0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1920 1 2 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1921 1 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1922 1 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1923 2 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1924 3 6 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1925 4 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1926 4 8 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1927 5 9 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1928 7 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1929 7 11 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1930 9 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1931 10 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1932 12 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1933 13 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1934 14 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1935 14 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1936 15 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1937 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1938 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1939 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1940 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1941 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1942 6 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1943 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1944 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1945 Suloctidil
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1946
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1947 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1948 C20H35NOS
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1949
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1950 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1951 337.56
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1952
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1953 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1954 337.2439
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1955
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1956 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1957 23
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1958
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1959 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1960 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1961
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1962 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1963 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1964
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1965 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1966 361.68
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1967
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1968 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1969 12
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1970
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1971 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1972 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1973
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1974 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1975 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1976
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1977 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1978 6.42
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1979
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1980 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1981 104.75
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1982
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1983 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1984 32.26
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1985
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1986 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1987 0.70
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1988
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1989 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1990 14
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1991
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1992 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1993 50
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1994
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1995 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1996 Hetacillin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1997 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1998
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1999 28 31 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2000 -0.5375 -2.2458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2001 -0.5375 -3.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2002 -1.5034 -1.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2003 -2.3283 -1.0563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2004 -2.5810 -1.8418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2005 -1.9091 -2.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2006 -1.2466 -1.8347 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2007 -1.0958 -0.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2008 -2.7458 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2009 -2.3291 0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2010 -2.7459 1.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2011 -3.5780 1.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2012 -3.9917 0.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2013 -3.5725 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2014 -2.3292 -3.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2015 -1.5042 -3.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2016 -1.1250 -3.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2017 0.2875 -2.2458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2018 0.2875 -3.0708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2019 1.0721 -3.3257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2020 1.5570 -2.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2021 2.3173 -2.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2022 2.3338 -2.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2023 0.2833 -1.4208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2024 1.4066 -4.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2025 2.2282 -4.1527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2026 0.9213 -4.7419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2027 1.0721 -1.9909 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2028 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2029 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2030 13 14 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2031 14 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2032 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2033 6 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2034 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2035 6 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2036 7 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2037 2 17 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2038 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2039 3 8 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2040 7 1 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2041 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2042 4 9 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2043 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2044 9 10 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2045 21 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2046 18 24 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2047 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2048 20 25 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2049 2 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2050 25 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2051 11 12 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2052 25 27 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2053 18 1 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2054 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2055 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2056 28 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2057 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2058 28 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2059 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2060 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2061 Hetacillin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2062
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2063 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2064 C19H23N3O4S
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2065
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2066 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2067 389.47
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2068
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2069 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2070 389.1409
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2071
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2072 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2073 27
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2074
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2075 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2076 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2077
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2078 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2079 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2080
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2081 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2082 347.75
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2083
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2084 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2085 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2086
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2087 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2088 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2089
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2090 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2091 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2092
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2093 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2094 2.84
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2095
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2096 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2097 103.32
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2098
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2099 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2100 89.95
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2101
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2102 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2103 0.53
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2104
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2105 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2106 10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2107
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2108 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2109 64
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2110
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2111 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2112 Levopropoxyphene
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2113 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2114
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2115 25 26 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2116 0.6250 -9.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2117 -0.0895 -9.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2118 -0.0895 -10.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2119 0.6250 -11.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2120 1.3395 -10.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2121 1.3395 -9.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2122 2.0539 -9.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2123 2.7684 -9.9625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2124 3.4829 -9.5500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2125 3.4829 -8.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2126 4.1973 -9.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2127 4.9118 -9.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2128 4.9118 -8.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2129 5.6263 -9.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2130 2.4962 -10.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2131 3.0383 -10.7421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2132 1.6901 -10.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2133 1.4390 -11.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2134 1.9941 -12.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2135 2.8002 -12.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2136 3.0512 -11.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2137 3.8351 -10.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2138 4.0487 -11.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2139 4.4185 -10.3723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2140 4.8456 -11.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2141 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2142 2 3 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2143 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2144 4 5 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2145 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2146 1 6 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2147 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2148 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2149 8 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2150 9 10 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2151 9 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2152 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2153 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2154 12 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2155 8 15 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2156 8 16 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2157 15 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2158 15 21 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2159 17 18 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2160 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2161 19 20 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2162 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2163 16 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2164 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2165 22 24 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2166 23 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2167 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2168 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2169 Levopropoxyphene
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2170
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2171 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2172 C22H29NO2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2173
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2174 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2175 339.47
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2176
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2177 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2178 339.2198
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2179
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2180 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2181 25
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2182
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2183 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2184 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2185
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2186 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2187 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2188
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2189 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2190 352.74
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2191
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2192 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2193 9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2194
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2195 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2196 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2197
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2198 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2199 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2200
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2201 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2202 4.56
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2203
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2204 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2205 102.86
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2206
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2207 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2208 29.54
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2209
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2210 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2211 0.41
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2212
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2213 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2214 9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2215
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2216 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2217 49
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2218
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2219 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2220 Quinidine
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2221 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2222
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2223 26 29 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2224 0.3731 -4.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2225 1.1410 -4.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2226 0.3539 -5.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2227 -0.3174 -4.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2228 1.1024 -3.2238 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2229 1.7893 -4.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2230 -0.3599 -5.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2231 1.0408 -5.7706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2232 -1.0314 -4.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2233 2.1213 -2.6450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2234 0.2497 -2.8148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2235 1.7701 -5.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2236 -1.0545 -5.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2237 -1.8031 -4.0226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2238 3.2209 -2.3054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2239 2.5187 -1.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2240 -2.5826 -4.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2241 3.1747 -1.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2242 4.3747 -2.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2243 3.7341 -1.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2244 3.7573 -0.4841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2245 4.6719 -2.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2246 3.1129 0.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2247 2.3296 -0.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2248 2.7964 -3.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2249 4.5753 0.0097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2250 1 2 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2251 1 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2252 1 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2253 2 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2254 2 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2255 3 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2256 3 8 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2257 4 9 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2258 5 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2259 5 11 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2260 6 12 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2261 7 13 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2262 9 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2263 10 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2264 10 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2265 14 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2266 15 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2267 15 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2268 16 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2269 18 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2270 19 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2271 21 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2272 23 24 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2273 8 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2274 9 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2275 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2276 20 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2277 10 25 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2278 21 26 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2279 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2280 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2281 Quinidine
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2282
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2283 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2284 C20H24N2O2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2285
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2286 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2287 324.42
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2288
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2289 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2290 324.1838
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2291
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2292 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2293 24
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2294
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2295 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2296 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2297
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2298 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2299 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2300
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2301 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2302 303.26
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2303
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2304 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2305 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2306
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2307 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2308 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2309
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2310 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2311 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2312
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2313 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2314 4.03
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2315
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2316 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2317 96.52
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2318
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2319 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2320 45.59
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2321
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2322 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2323 0.45
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2324
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2325 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2326 9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2327
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2328 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2329 59
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2330
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2331 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2332 Levomethadyl acetate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2333 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2334
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2335 26 27 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2336 13.0224 -13.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2337 13.0224 -13.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2338 13.7338 -14.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2339 14.4452 -13.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2340 14.4452 -13.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2341 13.7338 -12.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2342 15.8676 -13.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2343 15.8676 -13.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2344 15.1562 -12.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2345 16.5372 -14.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2346 17.2482 -13.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2347 17.2482 -13.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2348 16.5372 -12.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2349 15.5606 -11.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2350 16.5391 -11.5791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2351 14.5085 -11.7158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2352 17.0669 -12.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2353 16.7871 -10.7799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2354 17.5505 -10.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2355 16.1917 -10.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2356 14.7440 -10.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2357 13.7051 -11.9046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2358 13.1898 -11.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2359 14.1886 -10.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2360 12.3791 -11.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2361 13.4617 -10.5277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2362 1 2 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2363 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2364 3 4 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2365 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2366 5 6 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2367 1 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2368 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2369 8 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2370 5 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2371 7 10 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2372 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2373 11 12 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2374 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2375 8 13 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2376 9 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2377 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2378 9 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2379 15 17 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2380 15 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2381 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2382 18 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2383 16 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2384 16 22 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2385 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2386 21 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2387 23 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2388 23 26 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2389 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2390 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2391 Levomethadyl acetate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2392
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2393 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2394 C23H31NO2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2395
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2396 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2397 353.50
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2398
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2399 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2400 353.2355
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2401
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2402 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2403 26
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2404
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2405 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2406 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2407
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2408 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2409 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2410
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2411 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2412 370.04
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2413
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2414 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2415 9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2416
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2417 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2418 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2419
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2420 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2421 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2422
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2423 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2424 5.23
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2425
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2426 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2427 108.30
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2428
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2429 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2430 29.54
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2431
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2432 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2433 0.43
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2434
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2435 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2436 10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2437
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2438 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2439 48
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2440
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2441 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2442 Talampicillin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2443 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2444
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2445 34 38 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2446 1.8375 0.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2447 1.0493 0.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2448 1.8375 0.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2449 0.5644 0.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2450 -0.2202 0.6951 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2451 -1.0452 0.6951 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2452 -1.6286 1.2784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2453 -1.4151 2.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2454 -0.6182 2.2889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2455 -1.9984 2.6587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2456 -2.7953 2.4452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2457 -1.7849 3.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2458 -0.9880 3.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2459 -0.7745 4.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2460 -1.3578 5.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2461 -2.1547 4.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2462 -2.3683 4.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2463 -1.0452 -0.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2464 -1.6286 -0.7133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2465 -0.2202 -0.1299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2466 0.5644 -0.3849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2467 0.8193 -1.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2468 1.6263 -1.3410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2469 0.2673 -1.7826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2470 0.5222 -2.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2471 0.0373 -3.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2472 0.5222 -3.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2473 0.2673 -4.6867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2474 1.3069 -3.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2475 2.0213 -4.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2476 2.7358 -3.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2477 2.7358 -2.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2478 2.0213 -2.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2479 1.3069 -2.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2480 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2481 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2482 2 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2483 5 4 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2484 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2485 6 7 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2486 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2487 8 9 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2488 8 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2489 10 11 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2490 10 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2491 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2492 13 14 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2493 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2494 15 16 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2495 16 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2496 12 17 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2497 6 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2498 18 19 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2499 18 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2500 5 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2501 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2502 2 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2503 21 22 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2504 22 23 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2505 22 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2506 24 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2507 25 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2508 26 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2509 27 28 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2510 27 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2511 29 30 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2512 30 31 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2513 31 32 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2514 32 33 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2515 33 34 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2516 25 34 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2517 29 34 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2518 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2519 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2520 Talampicillin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2521
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2522 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2523 C24H23N3O6S
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2524
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2525 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2526 481.52
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2527
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2528 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2529 481.1308
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2530
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2531 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2532 34
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2533
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2534 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2535 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2536
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2537 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2538 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2539
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2540 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2541 418.01
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2542
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2543 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2544 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2545
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2546 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2547 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2548
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2549 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2550 9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2551
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2552 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2553 2.79
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2554
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2555 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2556 124.13
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2557
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2558 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2559 130.10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2560
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2561 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2562 0.33
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2563
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2564 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2565 8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2566
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2567 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2568 62
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2569
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2570 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2571 Fusidic acid
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2572 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2573
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2574 37 40 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2575 2.5226 -3.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2576 2.5226 -2.4116 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2577 3.2370 -1.9991 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2578 3.9515 -2.4116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2579 3.2370 -1.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2580 2.5226 -0.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2581 1.8081 -1.1741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2582 1.8081 -0.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2583 1.8081 -1.9991 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2584 1.0936 -2.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2585 0.3791 -1.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2586 0.3791 -1.1741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2587 -0.0334 -1.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2588 1.0936 -0.7616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2589 1.0936 0.0634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2590 1.8081 0.4759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2591 0.3791 0.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2592 -0.3353 0.0634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2593 -1.1200 0.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2594 -1.6049 -0.3491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2595 -1.1200 -1.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2596 -0.3353 -0.7616 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2597 -0.2766 -1.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2598 -2.4299 -0.3491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2599 -2.8424 0.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2600 -2.1279 0.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2601 -3.6674 0.3653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2602 -1.3749 1.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2603 -0.8229 1.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2604 -1.0778 2.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2605 -0.5258 3.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2606 -0.7807 3.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2607 -1.5877 4.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2608 -0.2287 4.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2609 -2.1819 1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2610 -2.4368 2.0591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2611 -2.7339 0.6614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2612 2 1 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2613 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2614 3 4 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2615 3 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2616 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2617 7 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2618 7 8 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2619 7 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2620 9 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2621 9 10 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2622 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2623 12 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2624 12 13 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2625 14 12 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2626 14 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2627 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2628 15 16 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2629 15 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2630 18 17 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2631 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2632 20 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2633 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2634 22 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2635 12 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2636 22 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2637 22 23 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2638 20 24 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2639 24 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2640 25 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2641 25 27 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2642 19 28 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2643 28 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2644 29 30 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2645 30 31 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2646 31 32 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2647 32 33 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2648 32 34 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2649 28 35 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2650 35 36 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2651 35 37 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2652 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2653 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2654 Fusidic acid
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2655
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2656 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2657 C31H48O6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2658
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2659 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2660 516.71
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2661
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2662 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2663 516.3451
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2664
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2665 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2666 37
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2667
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2668 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2669 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2670
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2671 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2672 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2673
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2674 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2675 537.60
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2676
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2677 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2678 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2679
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2680 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2681 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2682
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2683 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2684 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2685
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2686 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2687 6.53
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2688
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2689 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2690 144.09
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2691
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2692 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2693 104.06
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2694
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2695 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2696 0.81
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2697
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2698 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2699 25
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2700
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2701 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2702 42
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2703
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2704 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2705 Metoserpate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2706 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2707
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2708 34 38 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2709 -3.4918 -7.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2710 -3.9820 -7.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2711 -3.6525 -8.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2712 -2.8327 -8.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2713 -2.3425 -8.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2714 -2.6721 -7.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2715 -1.5213 -8.0677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2716 -1.3434 -7.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2717 -2.0546 -6.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2718 -1.3303 -5.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2719 -2.0480 -6.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2720 -0.6257 -6.8553 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2721 -0.6192 -6.0303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2722 0.0855 -7.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2723 0.8032 -6.8667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2724 0.0986 -5.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2725 0.8098 -6.0417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2726 1.5144 -7.2848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2727 2.2321 -6.8780 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2728 2.2387 -6.0530 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2729 1.5275 -5.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2730 -4.1427 -9.3818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2731 -4.9624 -9.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2732 -0.6257 -7.6803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2733 0.8098 -5.2167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2734 0.8032 -7.6917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2735 1.5079 -8.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2736 2.2190 -8.5280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2737 0.7901 -8.5166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2738 2.9433 -7.2962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2739 2.9564 -5.6462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2740 2.9629 -4.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2741 2.9368 -8.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2742 2.2125 -9.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2743 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2744 2 3 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2745 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2746 4 5 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2747 1 6 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2748 7 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2749 6 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2750 9 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2751 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2752 11 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2753 9 8 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2754 8 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2755 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2756 10 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2757 12 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2758 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2759 17 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2760 13 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2761 13 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2762 15 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2763 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2764 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2765 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2766 17 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2767 17 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2768 3 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2769 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2770 12 24 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2771 17 25 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2772 15 26 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2773 18 27 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2774 27 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2775 27 29 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2776 19 30 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2777 20 31 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2778 31 32 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2779 30 33 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2780 28 34 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2781 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2782 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2783 Metoserpate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2784
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2785 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2786 C24H32N2O5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2787
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2788 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2789 428.52
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2790
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2791 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2792 428.2311
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2793
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2794 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2795 31
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2796
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2797 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2798 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2799
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2800 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2801 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2802
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2803 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2804 403.81
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2805
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2806 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2807 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2808
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2809 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2810 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2811
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2812 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2813 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2814
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2815 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2816 4.19
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2817
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2818 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2819 119.34
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2820
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2821 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2822 69.26
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2823
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2824 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2825 0.62
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2826
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2827 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2828 15
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2829
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2830 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2831 67
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2832
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2833 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2834 Epitetracycline
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2835 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2836
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2837 34 37 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2838 -1.0353 -2.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2839 -1.0364 -3.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2840 -0.3212 -3.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2841 -0.3230 -1.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2842 0.3927 -2.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2843 0.3915 -3.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2844 1.1048 -3.4852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2845 1.1071 -1.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2846 1.8249 -2.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2847 1.8214 -3.0720 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2848 2.5318 -3.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2849 2.5387 -1.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2850 3.2537 -2.2512 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2851 3.2471 -3.0762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2852 3.9543 -3.4922 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2853 3.9676 -1.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2854 4.6794 -2.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2855 4.6685 -3.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2856 5.3707 -3.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2857 6.0993 -2.2815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2858 5.3925 -1.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2859 5.3857 -1.0297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2860 3.9601 -1.0130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2861 3.9476 -4.3145 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2862 3.2723 -1.4339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2863 2.5344 -1.0047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2864 1.1005 -1.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2865 -0.3293 -1.0047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2866 3.2295 -4.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2867 4.6590 -4.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2868 3.2390 -3.8976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2869 1.8133 -3.8935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2870 0.3877 -3.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2871 1.3173 -4.2811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2872 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2873 15 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2874 17 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2875 17 18 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2876 5 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2877 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2878 7 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2879 9 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2880 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2881 17 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2882 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2883 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2884 21 22 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2885 5 4 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2886 16 23 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2887 4 1 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2888 15 24 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2889 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2890 13 25 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2891 9 12 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2892 12 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2893 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2894 8 27 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2895 11 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2896 4 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2897 13 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2898 24 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2899 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2900 24 30 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2901 1 2 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2902 14 31 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2903 10 32 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2904 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2905 7 33 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2906 3 6 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2907 7 34 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2908 13 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2909 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2910 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2911 Epitetracycline
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2912
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2913 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2914 C22H24N2O8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2915
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2916 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2917 444.43
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2918
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2919 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2920 444.1533
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2921
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2922 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2923 32
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2924
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2925 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2926 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2927
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2928 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2929 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2930
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2931 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2932 400.02
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2933
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2934 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2935 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2936
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2937 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2938 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2939
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2940 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2941 10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2942
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2943 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2944 0.36
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2945
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2946 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2947 110.56
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2948
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2949 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2950 181.62
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2951
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2952 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2953 0.41
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2954
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2955 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2956 9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2957
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2958 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2959 64
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2960
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2961 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2962 Quinidine
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2963 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2964
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2965 25 28 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2966 4.5928 -5.3508 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2967 5.3087 -5.7629 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2968 6.0235 -5.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2969 6.0201 -4.5201 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2970 5.3000 -4.1099 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2971 4.5913 -4.5257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2972 2.4626 -4.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2973 1.7462 -4.5248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2974 1.7496 -5.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2975 2.4653 -5.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2976 3.1777 -5.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2977 3.1785 -4.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2978 3.8934 -4.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2979 3.8900 -3.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2980 4.6031 -2.8610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2981 5.3045 -3.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2982 3.1698 -2.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2983 2.4611 -3.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2984 3.8854 -5.7575 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2985 6.7315 -4.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2986 7.3405 -4.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2987 3.8751 -4.9315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2988 5.5890 -4.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2989 5.0967 -4.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2990 3.8819 -6.5731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2991 4 20 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2992 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2993 20 21 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2994 6 1 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2995 1 22 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2996 5 23 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2997 23 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2998 2 24 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2999 2 1 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3000 19 25 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3001 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3002 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3003 8 9 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3004 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3005 10 11 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3006 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3007 12 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3008 12 13 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3009 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3010 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3011 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3012 14 17 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3013 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3014 18 7 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3015 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3016 11 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3017 19 1 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3018 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3019 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3020 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3021 Quinidine
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3022
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3023 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3024 C20H24N2O2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3025
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3026 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3027 324.42
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3028
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3029 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3030 324.1838
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3031
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3032 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3033 24
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3034
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3035 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3036 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3037
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3038 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3039 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3040
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3041 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3042 303.26
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3043
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3044 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3045 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3046
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3047 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3048 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3049
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3050 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3051 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3052
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3053 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3054 4.03
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3055
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3056 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3057 96.52
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3058
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3059 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3060 45.59
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3061
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3062 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3063 0.45
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3064
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3065 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3066 9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3067
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3068 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3069 59
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3070
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3071 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3072 Boceprevir
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3073 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3074
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3075 41 43 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3076 0.4688 -8.4518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3077 1.1362 -7.9668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3078 0.8813 -7.1823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3079 0.0562 -7.1823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3080 -0.1987 -7.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3081 0.4687 -6.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3082 -0.2457 -6.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3083 1.1832 -6.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3084 1.6349 -6.8467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3085 -0.6974 -6.8467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3086 1.8495 -8.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3087 2.5651 -7.9707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3088 3.2785 -8.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3089 3.9941 -7.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3090 4.7074 -8.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3091 5.4230 -7.9784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3092 4.7052 -9.2139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3093 3.9963 -7.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3094 3.2763 -9.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3095 1.8473 -9.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3096 3.9899 -9.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3097 4.7710 -9.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3098 4.2551 -10.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3099 5.0363 -10.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3100 0.4687 -9.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3101 1.1832 -9.6893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3102 -0.2457 -9.6893 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3103 -0.9602 -9.2768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3104 -1.6747 -9.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3105 -2.3891 -9.2768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3106 -3.1036 -9.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3107 -3.8181 -9.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3108 -3.5161 -10.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3109 -2.6911 -10.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3110 -1.6747 -10.5143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3111 0.1668 -10.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3112 -0.6582 -10.4038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3113 0.9918 -10.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3114 -0.2457 -11.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3115 0.5793 -11.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3116 1.7195 -7.3835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3117 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3118 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3119 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3120 1 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3121 6 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3122 4 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3123 3 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3124 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3125 6 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3126 3 9 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3127 4 10 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3128 2 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3129 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3130 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3131 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3132 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3133 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3134 15 17 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3135 14 18 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3136 13 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3137 11 20 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3138 19 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3139 22 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3140 21 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3141 23 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3142 24 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3143 1 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3144 25 26 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3145 25 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3146 27 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3147 28 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3148 29 30 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3149 30 31 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3150 31 32 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3151 31 33 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3152 31 34 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3153 29 35 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3154 27 36 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3155 27 37 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3156 36 38 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3157 36 39 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3158 36 40 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3159 2 41 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3160 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3161 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3162 Boceprevir
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3163
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3164 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3165 C27H45N5O5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3166
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3167 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3168 519.68
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3169
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3170 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3171 519.3421
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3172
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3173 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3174 37
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3175
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3176 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3177 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3178
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3179 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3180 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3181
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3182 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3183 524.33
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3184
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3185 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3186 12
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3187
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3188 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3189 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3190
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3191 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3192 10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3193
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3194 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3195 3.14
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3196
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3197 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3198 141.55
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3199
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3200 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3201 150.70
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3202
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3203 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3204 0.81
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3205
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3206 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3207 22
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3208
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3209 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3210 62
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3211
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3212 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3213 Amrubicin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3214 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3215
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3216 36 40 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3217 2.1187 -5.5360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3218 2.3057 -4.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3219 1.7437 -4.1664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3220 0.9455 -4.3841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3221 0.7381 -5.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3222 1.3247 -5.7584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3223 -2.5321 -1.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3224 -2.5333 -2.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3225 -1.8139 -2.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3226 -1.8157 -1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3227 -1.1041 -1.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3228 -1.1048 -2.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3229 -0.3892 -2.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3230 -0.3918 -1.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3231 0.3285 -1.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3232 0.3268 -2.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3233 1.0413 -2.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3234 1.0406 -1.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3235 1.7556 -1.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3236 1.7592 -2.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3237 2.4703 -2.9869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3238 3.1866 -2.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3239 3.1873 -1.7506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3240 2.4715 -1.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3241 3.7189 -1.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3242 4.5277 -1.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3243 3.8371 -2.2541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3244 2.9184 -3.6772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3245 1.9124 -3.4874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3246 1.1235 -6.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3247 2.7037 -6.1042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3248 3.4313 -0.3419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3249 1.0382 -0.5086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3250 -0.3920 -0.5086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3251 -0.3920 -3.8106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3252 1.0186 -3.6089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3253 17 20 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3254 8 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3255 19 18 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3256 18 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3257 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3258 9 12 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3259 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3260 11 10 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3261 10 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3262 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3263 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3264 19 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3265 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3266 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3267 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3268 23 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3269 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3270 23 25 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3271 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3272 25 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3273 23 27 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3274 11 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3275 21 28 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3276 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3277 13 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3278 6 30 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3279 15 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3280 1 31 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3281 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3282 25 32 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3283 7 8 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3284 18 33 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3285 15 16 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3286 14 34 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3287 1 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3288 13 35 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3289 16 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3290 17 36 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3291 21 29 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3292 3 29 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3293 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3294 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3295 Amrubicin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3296
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3297 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3298 C25H25NO9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3299
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3300 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3301 483.47
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3302
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3303 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3304 483.1529
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3305
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3306 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3307 35
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3308
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3309 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3310 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3311
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3312 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3313 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3314
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3315 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3316 423.81
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3317
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3318 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3319 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3320
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3321 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3322 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3323
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3324 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3325 10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3326
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3327 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3328 2.06
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3329
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3330 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3331 121.73
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3332
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3333 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3334 178.68
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3335
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3336 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3337 0.40
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3338
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3339 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3340 10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3341
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3342 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3343 62
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3344
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3345 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3346 Clentiazem
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3347 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3348
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3349 30 32 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3350 2.0818 3.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3351 2.3832 3.2118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3352 1.8688 2.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3353 1.0531 2.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3354 0.5387 2.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3355 0.8401 1.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3356 1.6559 1.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3357 2.1702 1.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3358 0.3257 0.6317 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3359 -0.4786 0.8153 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3360 -1.1236 0.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3361 -1.8381 0.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3362 -2.5526 0.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3363 -3.2670 0.7134 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3364 -2.5526 -0.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3365 -1.8381 -0.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3366 -1.1236 -0.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3367 -0.4786 -1.0385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3368 -0.6622 -1.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3369 -1.4505 -2.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3370 -1.6341 -2.8903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3371 -1.0294 -3.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3372 -2.4225 -3.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3373 0.3257 -0.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3374 0.8401 -1.4999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3375 0.6837 -0.1116 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3376 1.5087 -0.1116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3377 1.9212 -0.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3378 1.5087 -1.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3379 2.7462 -0.8261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3380 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3381 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3382 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3383 4 5 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3384 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3385 6 7 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3386 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3387 3 8 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3388 9 6 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3389 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3390 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3391 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3392 12 13 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3393 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3394 13 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3395 15 16 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3396 16 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3397 11 17 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3398 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3399 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3400 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3401 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3402 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3403 21 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3404 18 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3405 24 25 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3406 24 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3407 9 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3408 26 27 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3409 27 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3410 28 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3411 28 30 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3412 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3413 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3414 Clentiazem
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3415
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3416 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3417 C22H25ClN2O4S
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3418
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3419 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3420 448.96
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3421
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3422 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3423 448.1224
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3424
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3425 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3426 30
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3427
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3428 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3429 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3430
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3431 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3432 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3433
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3434 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3435 400.04
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3436
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3437 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3438 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3439
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3440 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3441 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3442
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3443 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3444 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3445
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3446 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3447 4.88
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3448
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3449 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3450 121.00
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3451
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3452 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3453 59.08
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3454
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3455 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3456 0.36
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3457
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3458 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3459 8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3460
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3461 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3462 73
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3463
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3464 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3465 Quinidine
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3466 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3467
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3468 24 27 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3469 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3470 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3471 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3472 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3473 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3474 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3475 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3476 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3477 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3478 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3479 2.1434 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3480 2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3481 2.1434 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3482 2.4956 2.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3483 2.1209 3.4744 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3484 2.7050 4.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3485 2.5224 3.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3486 1.7700 2.7981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3487 0.8886 3.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3488 1.2717 3.6952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3489 0.9542 4.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3490 0.1360 4.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3491 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3492 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3493 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3494 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3495 3 4 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3496 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3497 5 6 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3498 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3499 7 8 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3500 8 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3501 9 10 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3502 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3503 11 12 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3504 13 11 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3505 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3506 15 14 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3507 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3508 16 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3509 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3510 13 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3511 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3512 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3513 15 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3514 20 21 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3515 21 22 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3516 10 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3517 6 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3518 23 24 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3519 3 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3520 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3521 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3522 Quinidine
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3523
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3524 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3525 C20H24N2O2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3526
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3527 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3528 324.42
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3529
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3530 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3531 324.1838
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3532
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3533 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3534 24
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3535
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3536 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3537 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3538
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3539 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3540 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3541
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3542 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3543 303.26
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3544
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3545 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3546 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3547
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3548 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3549 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3550
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3551 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3552 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3553
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3554 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3555 4.03
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3556
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3557 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3558 96.52
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3559
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3560 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3561 45.59
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3562
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3563 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3564 0.45
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3565
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3566 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3567 9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3568
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3569 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3570 60
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3571
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3572 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3573 Trandolapril
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3574 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3575
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3576 31 33 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3577 -4.2561 -1.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3578 -3.4460 -1.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3579 -2.9059 -1.1359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3580 -2.0957 -1.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3581 -1.8257 -2.0714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3582 -1.5556 -0.6682 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3583 -1.8257 0.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3584 -2.6358 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3585 -2.9059 1.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3586 -3.7160 1.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3587 -3.9860 1.9823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3588 -3.4460 2.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3589 -2.6358 2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3590 -2.3658 1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3591 -0.7455 -0.8241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3592 -0.4755 -1.6036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3593 -1.0156 -2.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3594 0.3347 -1.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3595 0.6047 -2.5391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3596 0.8748 -1.1359 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3597 0.6877 -0.3324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3598 -0.0346 0.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3599 -0.0506 0.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3600 0.6558 1.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3601 1.3781 0.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3602 1.3941 0.0938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3603 2.0177 -0.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3604 1.6968 -1.2063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3605 2.1230 -1.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3606 1.7243 -2.6350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3607 2.9478 -1.8967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3608 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3609 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3610 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3611 4 5 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3612 4 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3613 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3614 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3615 8 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3616 9 10 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3617 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3618 11 12 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3619 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3620 13 14 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3621 9 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3622 6 15 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3623 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3624 16 17 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3625 16 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3626 18 19 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3627 18 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3628 21 20 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3629 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3630 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3631 23 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3632 24 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3633 25 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3634 21 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3635 26 27 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3636 27 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3637 20 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3638 28 29 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3639 29 30 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3640 29 31 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3641 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3642 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3643 Trandolapril
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3644
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3645 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3646 C24H34N2O5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3647
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3648 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3649 430.54
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3650
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3651 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3652 430.2468
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3653
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3654 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3655 31
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3656
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3657 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3658 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3659
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3660 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3661 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3662
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3663 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3664 425.89
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3665
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3666 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3667 10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3668
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3669 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3670 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3671
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3672 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3673 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3674
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3675 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3676 4.20
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3677
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3678 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3679 118.95
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3680
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3681 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3682 95.94
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3683
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3684 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3685 0.62
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3686
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3687 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3688 15
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3689
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3690 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3691 60
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3692
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3693 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3694 Chlorhexidine
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3695 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3696
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3697 34 35 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3698 2.1434 -8.6625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3699 2.8579 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3700 3.5724 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3701 4.2868 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3702 4.2868 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3703 5.0013 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3704 5.7158 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3705 5.7158 -9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3706 6.4302 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3707 7.1447 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3708 7.1447 -9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3709 7.8592 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3710 8.5737 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3711 9.2881 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3712 10.0026 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3713 10.7171 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3714 11.4315 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3715 12.1460 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3716 12.8605 -9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3717 13.5749 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3718 13.5749 -11.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3719 14.2894 -9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3720 15.0039 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3721 15.0039 -11.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3722 15.7184 -9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3723 16.4328 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3724 17.1473 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3725 17.8618 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3726 17.8618 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3727 18.5762 -11.5500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3728 17.1473 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3729 16.4328 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3730 3.5724 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3731 2.8579 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3732 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3733 2 3 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3734 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3735 4 5 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3736 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3737 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3738 7 8 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3739 7 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3740 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3741 10 11 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3742 10 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3743 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3744 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3745 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3746 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3747 16 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3748 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3749 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3750 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3751 20 21 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3752 20 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3753 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3754 23 24 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3755 23 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3756 25 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3757 26 27 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3758 27 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3759 28 29 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3760 29 30 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3761 29 31 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3762 31 32 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3763 26 32 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3764 5 33 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3765 33 34 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3766 2 34 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3767 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3768 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3769 Chlorhexidine
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3770
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3771 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3772 C22H30Cl2N10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3773
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3774 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3775 505.45
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3776
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3777 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3778 504.2032
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3779
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3780 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3781 34
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3782
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3783 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3784 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3785
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3786 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3787 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3788
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3789 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3790 456.66
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3791
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3792 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3793 17
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3794
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3795 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3796 10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3797
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3798 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3799 10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3800
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3801 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3802 4.74
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3803
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3804 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3805 142.78
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3806
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3807 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3808 167.58
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3809
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3810 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3811 0.27
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3812
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3813 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3814 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3815
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3816 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3817 46
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3818
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3819 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3820 Trestolone acetate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3821 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3822
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3823 28 31 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3824 0.9639 -1.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3825 0.2495 -1.4097 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3826 -0.4650 -1.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3827 -1.1795 -1.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3828 -1.8940 -1.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3829 -2.6084 -1.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3830 -3.3229 -1.8222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3831 -2.6084 -0.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3832 -1.8940 -0.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3833 -1.1795 -0.5847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3834 -0.4650 -0.1722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3835 -0.4650 0.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3836 0.2495 1.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3837 0.9639 0.6528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3838 0.9052 1.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3839 1.7485 0.9077 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3840 2.2335 0.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3841 1.7485 -0.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3842 0.9639 -0.1722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3843 0.2495 -0.5847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3844 2.0035 1.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3845 1.4515 2.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3846 0.6445 2.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3847 1.7064 3.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3848 1.0501 -0.9927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3849 -0.4650 -0.9972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3850 0.2495 0.2403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3851 -1.1795 0.2403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3852 2 1 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3853 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3854 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3855 4 5 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3856 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3857 6 7 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3858 6 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3859 8 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3860 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3861 4 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3862 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3863 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3864 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3865 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3866 14 15 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3867 14 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3868 16 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3869 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3870 19 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3871 14 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3872 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3873 2 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3874 11 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3875 16 21 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3876 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3877 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3878 22 24 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3879 19 25 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3880 11 26 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3881 20 27 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3882 10 28 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3883 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3884 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3885 Trestolone acetate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3886
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3887 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3888 C21H30O3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3889
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3890 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3891 330.46
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3892
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3893 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3894 330.2195
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3895
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3896 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3897 24
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3898
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3899 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3900 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3901
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3902 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3903 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3904
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3905 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3906 340.87
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3907
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3908 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3909 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3910
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3911 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3912 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3913
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3914 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3915 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3916
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3917 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3918 4.59
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3919
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3920 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3921 92.71
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3922
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3923 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3924 43.37
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3925
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3926 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3927 0.81
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3928
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3929 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3930 17
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3931
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3932 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3933 37
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3934
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3935 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3936 Tixocortol pivalate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3937 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3938
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3939 32 35 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3940 4.4898 1.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3941 3.8156 2.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3942 3.1414 2.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3943 4.2910 2.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3944 3.3402 1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3945 3.6864 0.7799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3946 2.5185 1.6033 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3947 2.0431 0.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3948 1.2215 1.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3949 0.8753 1.7525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3950 0.7461 0.3294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3951 0.7578 1.1544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3952 1.2310 -0.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3953 0.7461 -1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3954 -0.0385 -0.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3955 -0.7530 -1.1630 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3956 -0.7530 -1.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3957 -1.4675 -2.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3958 -2.1820 -1.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3959 -2.8964 -2.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3960 -3.6109 -1.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3961 -4.3254 -2.4005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3962 -3.6109 -1.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3963 -2.8964 -0.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3964 -2.1820 -1.1630 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3965 -2.1820 -0.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3966 -1.4675 -0.7505 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3967 -1.4675 0.0745 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3968 -2.1820 0.4870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3969 -0.7530 0.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3970 -0.0385 0.0745 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3971 -0.0973 0.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3972 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3973 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3974 2 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3975 2 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3976 5 6 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3977 5 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3978 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3979 8 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3980 9 10 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3981 11 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3982 11 12 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3983 11 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3984 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3985 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3986 16 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3987 16 17 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3988 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3989 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3990 19 20 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3991 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3992 21 22 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3993 21 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3994 23 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3995 25 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3996 25 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3997 25 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3998 27 25 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3999 27 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4000 27 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4001 28 29 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4002 28 30 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4003 31 30 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4004 11 31 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4005 31 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4006 31 32 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4007 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4008 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4009 Tixocortol pivalate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4010
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4011 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4012 C26H38O5S
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4013
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4014 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4015 462.64
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4016
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4017 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4018 462.2440
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4019
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4020 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4021 32
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4022
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4023 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4024 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4025
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4026 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4027 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4028
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4029 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4030 460.82
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4031
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4032 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4033 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4034
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4035 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4036 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4037
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4038 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4039 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4040
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4041 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4042 4.95
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4043
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4044 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4045 126.49
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4046
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4047 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4048 91.67
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4049
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4050 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4051 0.81
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4052
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4053 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4054 21
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4055
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4056 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4057 47
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4058
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4059 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4060 Vidarabine
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4061 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4062
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4063 23 25 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4064 1.4943 0.9918 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4065 0.7288 1.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4066 1.4943 -0.7325 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4067 0.7288 2.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4068 0.0200 0.8690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4069 0.3611 -0.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4070 1.0740 -1.5774 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4071 0.0200 2.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4072 -0.6247 1.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4073 -0.7642 -0.7325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4074 -0.3276 -1.5774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4075 1.5225 -2.0140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4076 -0.6247 2.1064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4077 -0.0321 3.2397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4078 -1.3088 -0.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4079 -0.8002 -2.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4080 -2.2498 -0.6764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4081 -3.0827 -0.2760 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4082 -3.0827 -1.1010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4083 -3.8477 -0.6764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4084 -3.0827 0.4849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4085 1.4943 2.3552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4086 1.9674 1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4087 3 1 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4088 2 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4089 3 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4090 3 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4091 4 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4092 5 9 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4093 6 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4094 7 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4095 7 12 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4096 8 13 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4097 8 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4098 10 15 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4099 11 16 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4100 15 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4101 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4102 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4103 18 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4104 18 21 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4105 9 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4106 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4107 22 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4108 2 4 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4109 2 1 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4110 1 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4111 22 23 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4112 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4113 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4114 Vidarabine
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4115
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4116 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4117 C10H14N5O7P
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4118
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4119 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4120 347.22
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4121
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4122 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4123 347.0631
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4124
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4125 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4126 23
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4127
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4128 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4129 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4130
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4131 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4132 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4133
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4134 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4135 248.48
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4136
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4137 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4138 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4139
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4140 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4141 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4142
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4143 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4144 12
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4145
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4146 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4147 -0.38
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4148
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4149 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4150 75.41
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4151
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4152 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4153 188.14
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4154
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4155 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4156 0.50
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4157
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4158 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4159 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4160
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4161 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4162 75
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4163
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4164 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4165 Testosterone
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4166 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4167
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4168 33 37 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4169 -0.7916 -1.1904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4170 -1.5122 -0.7774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4171 -0.0883 -0.7774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4172 -0.7916 -2.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4173 -2.2354 -1.1904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4174 -1.5122 0.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4175 -0.0883 0.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4176 0.6948 -1.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4177 -1.5122 -2.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4178 -2.2354 -2.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4179 -2.9388 -0.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4180 -2.2354 -0.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4181 -0.7916 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4182 0.6948 0.3018 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4183 0.0057 0.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4184 1.1790 -0.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4185 -2.9388 -2.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4186 -3.6593 -1.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4187 0.9454 1.0793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4188 -3.6593 -2.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4189 1.7570 1.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4190 -4.3712 -2.4291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4191 2.0162 2.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4192 2.3067 0.6436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4193 2.8250 2.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4194 3.0784 2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4195 3.3774 1.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4196 3.8758 3.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4197 4.1747 1.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4198 4.4340 2.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4199 -0.7916 -0.3655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4200 -1.5122 -1.6024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4201 -0.0153 -1.6346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4202 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4203 1 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4204 1 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4205 2 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4206 2 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4207 3 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4208 3 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4209 4 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4210 5 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4211 5 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4212 5 12 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4213 6 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4214 7 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4215 7 15 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4216 8 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4217 10 17 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4218 11 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4219 14 19 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4220 17 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4221 19 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4222 20 22 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4223 21 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4224 21 24 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4225 23 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4226 25 26 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4227 25 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4228 26 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4229 27 29 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4230 28 30 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4231 7 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4232 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4233 14 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4234 18 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4235 29 30 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4236 1 31 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4237 2 32 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4238 3 33 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4239 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4240 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4241 Testosterone
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4242
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4243 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4244 C27H34O3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4245
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4246 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4247 406.56
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4248
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4249 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4250 406.2508
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4251
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4252 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4253 30
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4254
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4255 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4256 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4257
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4258 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4259 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4260
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4261 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4262 413.49
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4263
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4264 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4265 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4266
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4267 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4268 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4269
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4270 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4271 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4272
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4273 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4274 5.96
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4275
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4276 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4277 117.25
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4278
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4279 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4280 43.37
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4281
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4282 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4283 0.63
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4284
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4285 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4286 17
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4287
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4288 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4289 38
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4290
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4291 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4292 Quingestanol acetate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4293 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4294
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4295 34 38 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4296 6.1321 -1.3668 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4297 5.3353 -1.6014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4298 6.6094 -2.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4299 6.1158 -0.3492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4300 6.9706 -1.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4301 5.3353 -2.4306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4302 4.6153 -1.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4303 5.2082 -0.7871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4304 6.1321 -2.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4305 7.7646 -0.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4306 4.6153 -2.8431 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4307 3.9034 -1.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4308 3.9034 -2.4306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4309 4.6153 -3.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4310 3.2046 -2.7454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4311 3.9034 -4.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4312 3.1995 -3.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4313 2.4796 -2.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4314 2.4796 -4.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4315 1.7597 -2.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4316 1.7597 -3.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4317 1.0518 -4.0889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4318 0.3238 -3.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4319 -0.4286 -4.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4320 0.2348 -2.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4321 -0.9787 -3.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4322 -0.5702 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4323 3.1622 -2.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4324 4.6089 -2.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4325 3.8953 -3.3968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4326 5.3274 -3.2551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4327 6.1094 0.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4328 6.7980 0.8547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4329 5.4144 0.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4330 2 8 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4331 3 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4332 5 10 3 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4333 6 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4334 7 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4335 11 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4336 11 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4337 13 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4338 14 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4339 15 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4340 15 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4341 17 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4342 18 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4343 19 21 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4344 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4345 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4346 23 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4347 23 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4348 24 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4349 25 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4350 6 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4351 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4352 16 17 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4353 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4354 26 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4355 15 28 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4356 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4357 11 29 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4358 1 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4359 13 30 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4360 1 4 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4361 6 31 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4362 1 5 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4363 4 32 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4364 2 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4365 32 33 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4366 2 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4367 32 34 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4368 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4369 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4370 Quingestanol acetate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4371
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4372 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4373 C27H36O3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4374
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4375 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4376 408.57
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4377
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4378 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4379 408.2664
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4380
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4381 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4382 30
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4383
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4384 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4385 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4386
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4387 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4388 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4389
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4390 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4391 427.03
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4392
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4393 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4394 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4395
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4396 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4397 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4398
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4399 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4400 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4401
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4402 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4403 6.52
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4404
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4405 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4406 118.25
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4407
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4408 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4409 35.53
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4410
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4411 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4412 0.74
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4413
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4414 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4415 20
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4416
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4417 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4418 38
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4419
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4420 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4421 Triamcinolone acetonide phosphate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4422 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4423
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4424 37 41 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4425 2.4128 -3.0823 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4426 1.6282 -3.3719 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4427 2.8977 -3.7497 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4428 3.0444 -2.4744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4429 2.4060 -2.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4430 1.6282 -4.1622 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4431 0.9360 -2.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4432 1.6282 -2.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4433 3.6034 -3.5438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4434 3.5789 -2.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4435 1.6699 -1.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4436 3.0714 -1.6504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4437 0.9360 -4.5843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4438 0.2065 -3.3719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4439 4.1676 -2.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4440 3.7281 -2.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4441 1.6650 -0.9955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4442 0.2065 -4.1622 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4443 0.9360 -5.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4444 -0.4081 -2.8316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4445 -0.5263 -4.5843 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4446 0.2031 -4.9152 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4447 0.2065 -5.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4448 -0.5263 -5.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4449 -1.2557 -4.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4450 -0.5263 -3.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4451 -1.2557 -5.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4452 -1.9650 -4.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4453 -1.9650 -5.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4454 -2.5187 -5.7460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4455 1.6214 -4.9692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4456 0.9326 -3.7737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4457 1.6580 -0.2449 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4458 2.4047 -0.2449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4459 1.6540 0.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4460 0.9073 -0.2409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4461 2.4128 -4.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4462 1 5 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4463 2 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4464 2 8 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4465 3 9 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4466 4 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4467 5 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4468 5 12 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4469 6 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4470 7 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4471 10 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4472 10 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4473 11 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4474 13 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4475 13 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4476 14 20 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4477 18 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4478 18 22 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4479 19 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4480 21 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4481 21 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4482 21 26 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4483 24 27 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4484 25 28 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4485 27 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4486 29 30 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4487 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4488 14 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4489 23 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4490 28 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4491 6 31 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4492 13 32 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4493 17 33 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4494 33 34 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4495 33 35 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4496 1 4 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4497 33 36 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4498 6 37 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4499 2 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4500 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4501 37 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4502 1 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4503 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4504 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4505 Triamcinolone acetonide phosphate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4506
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4507 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4508 C24H32FO9P
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4509
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4510 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4511 514.48
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4512
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4513 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4514 514.1768
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4515
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4516 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4517 35
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4518
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4519 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4520 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4521
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4522 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4523 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4524
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4525 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4526 456.41
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4527
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4528 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4529 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4530
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4531 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4532 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4533
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4534 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4535 9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4536
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4537 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4538 4.59
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4539
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4540 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4541 122.28
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4542
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4543 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4544 143.73
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4545
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4546 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4547 0.75
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4548
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4549 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4550 18
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4551
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4552 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4553 65
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4554
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4555 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4556 Stirofos
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4557 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4558
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4559 19 19 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4560 2.5168 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4561 3.3471 0.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4562 2.1022 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4563 2.1185 1.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4564 3.7483 -0.2954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4565 3.7675 1.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4566 1.2854 -0.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4567 2.5021 -1.0134 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4568 1.2846 1.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4569 4.5756 -0.3017 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4570 3.3605 1.8340 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4571 0.8818 0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4572 0.8490 1.8568 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4573 5.3930 -0.3021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4574 4.5694 -1.1291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4575 4.5783 0.5316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4576 0.0523 0.4896 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4577 5.8135 0.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4578 5.2776 -1.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4579 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4580 1 3 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4581 1 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4582 2 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4583 2 6 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4584 3 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4585 3 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4586 4 9 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4587 5 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4588 6 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4589 7 12 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4590 9 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4591 10 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4592 10 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4593 10 16 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4594 12 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4595 14 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4596 15 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4597 9 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4598 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4599 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4600 Stirofos
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4601
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4602 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4603 C10H9Cl4O4P
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4604
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4605 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4606 365.96
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4607
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4608 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4609 363.8993
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4610
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4611 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4612 19
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4613
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4614 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4615 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4616
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4617 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4618 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4619
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4620 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4621 263.57
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4622
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4623 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4624 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4625
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4626 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4627 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4628
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4629 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4630 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4631
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4632 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4633 5.60
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4634
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4635 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4636 78.01
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4637
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4638 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4639 44.76
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4640
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4641 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4642 0.20
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4643
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4644 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4645 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4646
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4647 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4648 37
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4649
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4650 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4651 Benphothiamine
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4652 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4653
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4654 31 32 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4655 -1.6758 0.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4656 -0.9614 0.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4657 -0.9614 1.7897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4658 -1.6758 2.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4659 -1.6758 3.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4660 -0.9614 3.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4661 -0.9614 4.2647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4662 -1.6758 4.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4663 -1.6758 5.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4664 -2.3903 4.2647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4665 -2.3903 3.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4666 -3.1048 3.0272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4667 -0.2469 2.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4668 -0.2469 3.0272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4669 -0.2469 0.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4670 0.4676 0.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4671 1.1821 0.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4672 1.8965 0.9647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4673 2.6110 0.5522 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4674 3.0235 1.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4675 2.1985 -0.1623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4676 3.3255 0.1397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4677 -0.2469 -0.2728 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4678 0.4676 -0.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4679 1.1821 -0.2728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4680 0.4676 -1.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4681 -0.2469 -1.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4682 -0.2469 -2.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4683 0.4676 -3.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4684 1.1821 -2.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4685 1.1821 -1.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4686 2 1 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4687 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4688 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4689 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4690 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4691 6 7 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4692 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4693 8 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4694 8 10 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4695 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4696 5 11 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4697 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4698 3 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4699 13 14 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4700 2 15 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4701 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4702 16 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4703 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4704 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4705 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4706 19 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4707 19 22 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4708 15 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4709 23 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4710 24 25 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4711 24 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4712 26 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4713 27 28 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4714 28 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4715 29 30 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4716 30 31 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4717 26 31 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4718 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4719 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4720 Benphothiamine
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4721
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4722 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4723 C19H23N4O6PS
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4724
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4725 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4726 466.45
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4727
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4728 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4729 466.1076
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4730
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4731 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4732 31
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4733
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4734 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4735 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4736
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4737 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4738 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4739
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4740 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4741 402.06
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4742
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4743 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4744 10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4745
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4746 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4747 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4748
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4749 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4750 10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4751
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4752 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4753 3.26
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4754
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4755 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4756 116.68
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4757
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4758 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4759 155.94
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4760
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4761 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4762 0.26
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4763
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4764 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4765 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4766
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4767 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4768 73
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4769
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4770 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4771 Tamoxifen
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4772 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4773
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4774 28 30 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4775 -0.9631 -0.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4776 -1.6707 -0.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4777 -0.2174 -0.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4778 -0.9631 -1.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4779 -1.6707 0.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4780 -2.3990 -0.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4781 0.4902 -0.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4782 -0.2174 0.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4783 -0.2589 -1.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4784 -1.6810 -1.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4785 -0.9596 1.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4786 -2.3817 1.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4787 -3.1100 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4788 1.2081 -0.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4789 0.4902 1.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4790 -0.2589 -2.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4791 -1.6810 -2.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4792 -0.9596 1.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4793 -2.3852 1.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4794 1.2081 0.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4795 -0.9872 -3.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4796 -1.6707 2.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4797 1.9364 1.1080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4798 2.6717 0.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4799 3.3931 1.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4800 4.1111 0.7110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4801 4.8117 1.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4802 4.1111 -0.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4803 1 2 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4804 1 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4805 1 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4806 2 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4807 2 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4808 3 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4809 3 8 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4810 4 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4811 4 10 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4812 5 11 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4813 5 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4814 6 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4815 7 14 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4816 8 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4817 9 16 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4818 10 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4819 11 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4820 12 19 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4821 14 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4822 16 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4823 18 22 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4824 20 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4825 23 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4826 24 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4827 25 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4828 26 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4829 26 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4830 15 20 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4831 17 21 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4832 19 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4833 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4834 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4835 Tamoxifen
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4836
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4837 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4838 C26H29NO
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4839
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4840 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4841 371.51
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4842
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4843 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4844 371.2249
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4845
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4846 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4847 28
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4848
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4849 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4850 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4851
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4852 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4853 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4854
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4855 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4856 381.97
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4857
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4858 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4859 8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4860
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4861 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4862 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4863
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4864 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4865 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4866
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4867 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4868 6.57
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4869
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4870 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4871 120.56
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4872
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4873 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4874 12.47
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4875
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4876 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4877 0.23
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4878
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4879 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4880 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4881
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4882 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4883 48
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4884
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4885 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4886 Fostriecin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4887 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4888
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4889 29 29 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4890 -0.2643 -0.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4891 -0.9191 -0.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4892 0.3550 -0.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4893 -0.2643 0.5759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4894 -1.6056 -0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4895 -0.3669 -1.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4896 -1.5464 -1.1835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4897 1.0414 -0.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4898 -0.9035 1.1637 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4899 -2.2329 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4900 1.7556 -0.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4901 1.0414 0.5484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4902 -0.9902 2.0081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4903 -1.7753 0.8956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4904 -0.0197 1.4636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4905 -2.8799 -0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4906 2.4420 -0.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4907 -3.5663 -0.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4908 -2.8799 0.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4909 3.1837 -0.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4910 -4.2685 -0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4911 -3.5821 1.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4912 3.8702 -0.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4913 -4.2685 0.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4914 -4.9786 -0.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4915 4.5408 -0.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4916 5.2824 -0.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4917 5.9018 -0.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4918 6.6711 -0.3393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4919 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4920 1 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4921 1 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4922 2 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4923 2 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4924 2 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4925 3 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4926 4 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4927 5 10 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4928 8 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4929 8 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4930 9 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4931 9 14 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4932 9 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4933 10 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4934 11 17 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4935 16 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4936 16 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4937 17 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4938 18 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4939 19 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4940 20 23 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4941 21 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4942 21 25 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4943 23 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4944 26 27 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4945 27 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4946 28 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4947 22 24 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4948 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4949 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4950 Fostriecin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4951
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4952 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4953 C19H27O9P
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4954
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4955 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4956 430.39
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4957
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4958 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4959 430.1393
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4960
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4961 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4962 29
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4963
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4964 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4965 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4966
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4967 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4968 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4969
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4970 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4971 408.00
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4972
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4973 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4974 11
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4975
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4976 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4977 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4978
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4979 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4980 9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4981
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4982 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4983 2.83
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4984
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4985 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4986 107.71
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4987
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4988 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4989 155.82
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4990
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4991 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4992 0.42
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4993
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4994 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4995 8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4996
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4997 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4998 52
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4999
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5000 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5001 Fluocortolone
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5002 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5003
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5004 27 30 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5005 3.0053 -0.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5006 2.1803 -0.2236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5007 1.6953 0.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5008 0.9107 0.1889 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5009 0.1963 0.6014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5010 0.1963 1.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5011 -0.5182 1.8389 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5012 -0.5182 2.6639 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5013 -1.2327 1.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5014 -1.9472 1.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5015 -2.6616 1.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5016 -3.3761 1.8389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5017 -2.6616 0.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5018 -1.9472 0.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5019 -1.2327 0.6014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5020 -1.2327 -0.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5021 -0.5182 0.1889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5022 -0.5182 -0.6361 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5023 -1.2327 -1.0486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5024 0.1963 -1.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5025 0.9107 -0.6361 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5026 0.8520 -1.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5027 1.6953 -0.8910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5028 1.9503 -1.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5029 2.7573 -1.8472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5030 1.3982 -2.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5031 1.6532 -3.0734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5032 2 1 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5033 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5034 4 3 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5035 5 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5036 5 6 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5037 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5038 7 8 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5039 7 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5040 9 10 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5041 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5042 11 12 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5043 11 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5044 13 14 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5045 15 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5046 15 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5047 15 16 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5048 17 15 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5049 17 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5050 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5051 18 19 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5052 18 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5053 21 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5054 4 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5055 21 22 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5056 21 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5057 23 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5058 23 24 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5059 24 25 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5060 24 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5061 26 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5062 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5063 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5064 Fluocortolone
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5065
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5066 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5067 C22H29FO4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5068
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5069 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5070 376.46
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5071
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5072 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5073 376.2050
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5074
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5075 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5076 27
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5077
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5078 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5079 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5080
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5081 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5082 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5083
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5084 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5085 370.39
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5086
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5087 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5088 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5089
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5090 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5091 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5092
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5093 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5094 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5095
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5096 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5097 3.49
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5098
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5099 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5100 99.93
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5101
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5102 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5103 74.60
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5104
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5105 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5106 0.73
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5107
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5108 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5109 16
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5110
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5111 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5112 47
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5113
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5114 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5115 Sulbactam pivoxil
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5116 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5117
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5118 23 24 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5119 4.7773 -3.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5120 3.9704 -3.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5121 4.1419 -2.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5122 3.7988 -3.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5123 3.1634 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5124 2.6113 -3.5650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5125 2.9084 -2.1672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5126 2.1015 -1.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5127 1.8465 -1.2111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5128 1.0396 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5129 0.4875 -1.6527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5130 0.7846 -0.2549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5131 0.0000 0.0000 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5132 0.0000 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5133 -0.8250 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5134 -0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5135 -1.4084 -0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5136 0.7846 1.0799 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5137 0.4491 1.8336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5138 1.4991 1.4924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5139 1.2695 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5140 1.9883 0.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5141 1.9883 0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5142 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5143 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5144 2 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5145 2 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5146 5 6 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5147 5 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5148 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5149 8 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5150 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5151 10 11 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5152 12 10 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5153 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5154 14 13 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5155 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5156 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5157 13 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5158 16 17 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5159 14 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5160 18 19 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5161 18 20 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5162 18 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5163 12 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5164 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5165 21 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5166 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5167 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5168 Sulbactam pivoxil
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5169
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5170 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5171 C14H21NO7S
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5172
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5173 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5174 347.38
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5175
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5176 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5177 347.1039
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5178
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5179 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5180 23
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5181
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5182 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5183 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5184
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5185 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5186 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5187
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5188 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5189 309.16
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5190
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5191 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5192 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5193
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5194 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5195 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5196
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5197 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5198 8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5199
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5200 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5201 2.15
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5202
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5203 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5204 80.12
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5205
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5206 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5207 107.05
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5208
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5209 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5210 0.79
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5211
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5212 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5213 11
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5214
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5215 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5216 64
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5217
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5218 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5219 Alemcinal
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5220 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5221
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5222 49 52 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5223 6.1744 -4.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5224 6.9993 -4.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5225 7.3975 -4.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5226 5.7477 -4.2429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5227 7.6059 -3.4182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5228 7.3892 -5.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5229 5.9559 -5.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5230 6.1542 -3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5231 6.9792 -3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5232 5.9375 -2.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5233 4.7058 -1.9741 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5234 5.5297 -2.0162 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5235 5.9739 -1.3260 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5236 5.6025 -0.5941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5237 4.7786 -0.5519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5238 4.4417 0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5239 3.6207 0.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5240 3.4462 -0.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5241 2.6075 -2.1055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5242 3.4325 -2.1113 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5243 2.6176 -0.6815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5244 2.1959 -1.3905 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5245 3.6417 -2.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5246 4.5542 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5247 5.1959 -3.5334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5248 3.0292 0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5249 2.2000 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5250 3.0125 -2.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5251 6.7959 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5252 1.3959 -1.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5253 2.0167 -2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5254 4.1167 -0.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5255 5.3584 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5256 8.6250 -0.0209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5257 8.6450 -2.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5258 9.4699 -2.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5259 9.8708 -1.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5260 9.4551 -0.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5261 8.6301 -0.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5262 8.2209 -1.5633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5263 9.4208 -1.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5264 8.6125 -1.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5265 9.8625 -0.7209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5266 10.4459 -0.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5267 10.5750 -1.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5268 10.5709 -1.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5269 8.4292 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5270 3.0084 -3.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5271 4.2750 -1.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5272 3 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5273 24 25 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5274 1 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5275 17 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5276 1 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5277 21 27 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5278 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5279 20 28 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5280 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5281 13 29 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5282 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5283 22 30 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5284 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5285 19 31 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5286 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5287 15 32 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5288 4 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5289 15 33 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5290 3 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5291 14 34 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5292 35 36 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5293 16 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5294 17 18 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5295 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5296 8 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5297 8 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5298 35 40 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5299 36 37 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5300 37 38 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5301 38 39 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5302 39 40 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5303 39 34 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5304 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5305 38 41 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5306 19 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5307 35 42 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5308 18 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5309 37 43 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5310 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5311 43 44 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5312 3 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5313 43 45 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5314 20 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5315 45 46 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5316 12 10 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5317 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5318 5 47 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5319 18 32 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5320 11 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5321 28 48 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5322 23 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5323 11 49 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5324 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5325 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5326 Alemcinal
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5327
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5328 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5329 C38H67NO10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5330
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5331 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5332 697.94
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5333
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5334 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5335 697.4765
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5336
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5337 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5338 49
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5339
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5340 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5341 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5342
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5343 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5344 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5345
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5346 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5347 710.14
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5348
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5349 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5350 8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5351
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5352 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5353 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5354
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5355 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5356 11
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5357
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5358 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5359 8.92
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5360
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5361 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5362 192.05
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5363
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5364 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5365 133.66
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5366
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5367 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5368 0.92
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5369
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5370 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5371 35
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5372
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5373 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5374 64
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5375
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5376 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5377 Lobeline
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5378 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5379
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5380 26 28 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5381 -0.0172 0.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5382 -0.0018 0.0990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5383 -0.7085 -0.3268 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5384 -1.4305 0.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5385 -2.1372 -0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5386 -2.1218 -1.1783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5387 -2.8592 0.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5388 -2.8746 0.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5389 -3.5967 1.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5390 -4.3033 0.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5391 -4.2879 0.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5392 -3.5659 -0.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5393 -0.6931 -1.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5394 0.0289 -1.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5395 0.7356 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5396 0.7202 -0.3001 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5397 1.4268 0.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5398 2.1489 -0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5399 2.1643 -1.0983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5400 2.8556 0.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5401 3.5776 -0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5402 4.2842 0.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5403 4.2688 1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5404 3.5469 1.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5405 2.8402 0.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5406 -2.1526 0.4714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5407 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5408 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5409 3 4 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5410 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5411 5 6 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5412 5 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5413 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5414 8 9 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5415 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5416 10 11 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5417 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5418 7 12 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5419 3 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5420 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5421 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5422 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5423 2 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5424 16 17 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5425 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5426 18 19 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5427 18 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5428 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5429 21 22 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5430 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5431 23 24 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5432 24 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5433 20 25 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5434 5 26 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5435 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5436 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5437 Lobeline
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5438
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5439 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5440 C22H27NO2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5441
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5442 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5443 337.46
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5444
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5445 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5446 337.2042
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5447
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5448 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5449 25
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5450
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5451 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5452 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5453
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5454 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5455 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5456
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5457 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5458 340.38
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5459
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5460 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5461 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5462
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5463 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5464 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5465
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5466 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5467 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5468
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5469 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5470 4.81
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5471
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5472 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5473 101.62
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5474
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5475 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5476 40.54
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5477
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5478 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5479 0.41
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5480
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5481 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5482 9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5483
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5484 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5485 52
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5486
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5487 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5488 Loracarbef
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5489 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5490
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5491 25 27 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5492 2.2718 0.7769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5493 2.2718 1.5557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5494 1.4280 0.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5495 3.0267 0.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5496 1.4280 1.5557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5497 2.9891 1.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5498 0.8780 0.1825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5499 3.7065 0.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5500 3.0267 -0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5501 0.7346 1.9998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5502 3.7065 1.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5503 4.4443 0.3464 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5504 2.3435 -0.8936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5505 3.7304 -0.8936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5506 0.0376 1.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5507 -0.6899 1.9998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5508 0.0376 0.7906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5509 -1.4107 1.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5510 -0.6899 2.8367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5511 -2.1383 1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5512 -1.4107 0.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5513 -2.8556 1.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5514 -2.1247 0.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5515 -2.8556 0.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5516 2.2718 2.3807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5517 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5518 1 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5519 1 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5520 2 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5521 2 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5522 3 7 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5523 4 8 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5524 4 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5525 5 10 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5526 6 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5527 8 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5528 9 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5529 9 14 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5530 10 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5531 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5532 15 17 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5533 16 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5534 16 19 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5535 18 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5536 18 21 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5537 20 22 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5538 21 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5539 22 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5540 3 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5541 8 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5542 23 24 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5543 2 25 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5544 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5545 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5546 Loracarbef
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5547
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5548 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5549 C16H16ClN3O4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5550
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5551 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5552 349.77
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5553
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5554 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5555 349.0829
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5556
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5557 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5558 24
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5559
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5560 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5561 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5562
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5563 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5564 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5565
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5566 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5567 302.27
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5568
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5569 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5570 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5571
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5572 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5573 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5574
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5575 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5576 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5577
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5578 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5579 1.28
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5580
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5581 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5582 86.71
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5583
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5584 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5585 112.73
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5586
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5587 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5588 0.31
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5589
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5590 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5591 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5592
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5593 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5594 57
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5595
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5596 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5597 Clobetasone
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5598 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5599
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5600 30 33 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5601 2.8945 -5.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5602 2.8945 -6.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5603 3.6074 -6.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5604 3.6074 -5.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5605 4.3200 -5.5349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5606 4.3210 -6.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5607 5.0329 -6.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5608 5.7482 -6.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5609 5.0308 -5.1187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5610 5.7429 -5.5353 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5611 5.7507 -3.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5612 5.0316 -4.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5613 6.4626 -4.3048 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5614 6.4520 -5.1257 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5615 7.7265 -4.7297 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5616 7.2505 -4.0562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5617 2.1773 -6.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5618 4.3126 -3.8790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5619 7.2460 -3.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5620 7.9591 -2.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5621 6.5285 -2.8139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5622 7.9632 -3.6607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5623 5.0259 -5.9434 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5624 6.4440 -5.9476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5625 8.5519 -4.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5626 6.4565 -3.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5627 5.7350 -4.7089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5628 4.3126 -4.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5629 7.9549 -1.9840 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5630 7.2333 -5.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5631 5 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5632 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5633 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5634 2 17 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5635 12 18 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5636 5 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5637 16 19 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5638 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5639 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5640 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5641 19 21 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5642 8 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5643 16 22 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5644 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5645 9 23 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5646 14 24 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5647 15 25 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5648 1 4 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5649 13 26 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5650 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5651 10 27 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5652 9 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5653 5 28 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5654 10 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5655 20 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5656 13 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5657 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5658 3 6 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5659 14 30 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5660 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5661 16 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5662 30 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5663 16 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5664 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5665 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5666 Clobetasone
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5667
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5668 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5669 C22H26ClFO4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5670
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5671 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5672 408.89
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5673
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5674 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5675 408.1504
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5676
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5677 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5678 28
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5679
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5680 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5681 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5682
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5683 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5684 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5685
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5686 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5687 382.96
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5688
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5689 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5690 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5691
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5692 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5693 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5694
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5695 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5696 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5697
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5698 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5699 4.21
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5700
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5701 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5702 104.09
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5703
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5704 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5705 71.44
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5706
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5707 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5708 0.68
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5709
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5710 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5711 15
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5712
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5713 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5714 47
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5715
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5716 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5717 Estradiol cypionate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5718 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5719
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5720 32 36 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5721 0.1753 -1.1170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5722 -0.5430 -1.5329 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5723 0.1753 -0.2956 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5724 0.9658 -1.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5725 -1.2511 -1.1170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5726 -0.5430 -2.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5727 0.9658 -0.0378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5728 -0.5430 0.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5729 0.1272 0.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5730 1.4539 -0.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5731 -1.9694 -1.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5732 -1.2511 -0.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5733 -1.2511 -2.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5734 1.0311 0.7080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5735 -1.9694 -2.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5736 -2.6843 -1.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5737 1.7838 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5738 -2.6843 -2.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5739 -3.4129 -1.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5740 1.7666 1.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5741 2.5606 0.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5742 -3.4129 -2.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5743 2.4678 2.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5744 -4.1279 -2.7771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5745 2.4506 3.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5746 3.1036 3.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5747 1.7735 3.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5748 2.8321 4.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5749 2.0106 4.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5750 0.1684 -1.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5751 -0.5499 -0.7011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5752 -1.2580 -1.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5753 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5754 1 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5755 1 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5756 2 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5757 2 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5758 3 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5759 3 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5760 3 9 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5761 4 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5762 5 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5763 5 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5764 6 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5765 7 14 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5766 11 15 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5767 11 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5768 14 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5769 15 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5770 16 19 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5771 17 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5772 17 21 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5773 18 22 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5774 20 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5775 22 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5776 23 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5777 25 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5778 25 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5779 26 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5780 27 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5781 7 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5782 8 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5783 13 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5784 19 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5785 28 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5786 1 30 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5787 2 31 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5788 5 32 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5789 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5790 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5791 Estradiol cypionate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5792
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5793 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5794 C26H36O3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5795
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5796 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5797 396.56
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5798
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5799 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5800 396.2664
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5801
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5802 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5803 29
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5804
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5805 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5806 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5807
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5808 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5809 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5810
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5811 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5812 401.47
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5813
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5814 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5815 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5816
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5817 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5818 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5819
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5820 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5821 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5822
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5823 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5824 6.42
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5825
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5826 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5827 114.31
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5828
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5829 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5830 46.53
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5831
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5832 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5833 0.73
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5834
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5835 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5836 19
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5837
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5838 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5839 42
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5840
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5841 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5842 Cilobamine
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5843 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5844
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5845 21 23 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5846 3.2270 -4.5203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5847 3.9637 -4.3482 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5848 2.4150 -4.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5849 2.7537 -3.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5850 3.2392 -5.3522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5851 4.3216 -3.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5852 4.6854 -5.1760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5853 1.8748 -4.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5854 2.1387 -5.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5855 3.5719 -4.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5856 3.0639 -3.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5857 3.5372 -3.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5858 3.8672 -2.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5859 5.4540 -4.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5860 1.0618 -4.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5861 1.3258 -5.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5862 5.5922 -4.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5863 6.1037 -5.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5864 0.7865 -4.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5865 0.5130 -3.5830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5866 -0.0168 -5.1447 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5867 1 5 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5868 2 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5869 2 7 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5870 3 8 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5871 3 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5872 4 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5873 4 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5874 6 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5875 6 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5876 7 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5877 8 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5878 9 16 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5879 14 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5880 14 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5881 15 19 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5882 15 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5883 19 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5884 10 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5885 11 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5886 16 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5887 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5888 1 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5889 1 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5890 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5891 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5892 Cilobamine
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5893
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5894 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5895 C17H23Cl2NO
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5896
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5897 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5898 328.28
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5899
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5900 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5901 327.1157
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5902
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5903 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5904 21
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5905
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5906 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5907 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5908
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5909 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5910 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5911
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5912 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5913 293.17
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5914
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5915 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5916 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5917
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5918 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5919 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5920
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5921 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5922 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5923
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5924 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5925 4.94
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5926
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5927 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5928 88.89
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5929
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5930 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5931 32.26
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5932
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5933 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5934 0.65
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5935
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5936 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5937 11
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5938
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5939 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5940 53
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5941
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5942 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5943 Sitagliptin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5944 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5945
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5946 28 30 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5947 -0.9659 1.3797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5948 -1.0663 0.5609 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5949 -0.4073 0.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5950 0.3521 0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5951 0.4524 1.2059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5952 1.0110 -0.1093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5953 0.9107 -0.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5954 1.5696 -1.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5955 2.3290 -1.1021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5956 2.4294 -0.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5957 1.7704 0.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5958 3.2392 -0.1256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5959 3.6393 -0.8471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5960 3.0768 -1.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5961 3.2344 -2.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5962 4.0442 -2.1028 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5963 2.4245 -2.4180 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5964 3.3919 -3.0702 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5965 -1.8256 0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5966 -2.4846 0.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5967 -2.3842 1.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5968 -3.0432 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5969 -2.9428 2.8688 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5970 -3.8025 1.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5971 -4.4615 2.2238 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5972 -3.9029 0.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5973 -3.2439 0.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5974 -3.3443 -0.4067 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5975 2 1 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5976 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5977 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5978 4 5 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5979 4 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5980 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5981 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5982 8 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5983 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5984 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5985 6 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5986 10 12 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5987 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5988 13 14 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5989 9 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5990 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5991 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5992 15 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5993 15 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5994 2 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5995 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5996 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5997 21 22 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5998 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5999 22 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6000 24 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6001 24 26 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6002 26 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6003 20 27 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6004 27 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6005 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6006 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6007 Sitagliptin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6008
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6009 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6010 C16H15F6N5O
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6011
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6012 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6013 407.31
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6014
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6015 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6016 407.1181
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6017
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6018 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6019 28
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6020
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6021 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6022 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6023
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6024 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6025 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6026
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6027 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6028 310.85
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6029
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6030 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6031 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6032
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6033 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6034 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6035
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6036 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6037 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6038
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6039 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6040 2.59
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6041
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6042 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6043 84.06
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6044
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6045 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6046 77.04
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6047
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6048 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6049 0.44
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6050
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6051 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6052 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6053
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6054 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6055 67
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6056
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6057 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6058 Doxibetasol
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6059 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6060
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6061 29 32 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6062 -1.5042 -1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6063 -1.5042 -2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6064 -0.7921 -2.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6065 -0.7921 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6066 -0.0801 -1.6958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6067 -0.0791 -2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6068 0.6320 -2.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6069 1.3465 -2.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6070 0.6299 -1.2801 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6071 1.3451 -1.6986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6072 1.3530 -0.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6073 0.6307 -0.4538 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6074 2.0682 -0.4627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6075 2.0580 -1.2917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6076 3.3325 -0.8949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6077 2.8558 -0.2215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6078 -2.2208 -2.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6079 -0.0875 -0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6080 -0.0875 -0.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6081 1.3375 -0.8708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6082 2.0625 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6083 3.8212 0.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6084 4.1545 -0.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6085 2.8483 0.6059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6086 0.6250 -2.1042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6087 2.0500 -2.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6088 3.8171 1.0976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6089 4.5337 -0.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6090 2.8394 -1.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6091 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6092 1 4 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6093 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6094 5 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6095 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6096 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6097 2 17 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6098 8 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6099 5 18 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6100 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6101 12 19 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6102 3 6 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6103 10 20 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6104 5 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6105 13 21 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6106 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6107 16 22 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6108 15 23 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6109 9 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6110 16 24 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6111 10 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6112 9 25 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6113 13 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6114 14 26 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6115 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6116 22 27 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6117 22 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6118 14 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6119 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6120 16 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6121 29 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6122 16 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6123 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6124 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6125 Doxibetasol
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6126
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6127 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6128 C22H29FO4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6129
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6130 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6131 376.46
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6132
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6133 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6134 376.2050
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6135
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6136 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6137 27
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6138
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6139 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6140 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6141
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6142 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6143 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6144
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6145 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6146 370.39
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6147
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6148 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6149 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6150
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6151 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6152 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6153
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6154 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6155 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6156
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6157 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6158 3.78
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6159
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6160 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6161 100.07
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6162
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6163 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6164 74.60
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6165
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6166 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6167 0.73
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6168
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6169 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6170 16
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6171
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6172 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6173 46
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6174
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6175 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6176 Fazadinium
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6177 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6178
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6179 34 39 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6180 -0.8556 -2.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6181 -1.1105 -2.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6182 -0.6256 -1.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6183 0.1994 -1.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6184 0.6119 -2.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6185 1.4369 -2.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6186 1.8494 -1.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6187 1.4369 -0.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6188 0.6119 -0.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6189 -1.1105 -0.7235 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6190 -0.8556 0.0611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6191 -0.0486 0.2326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6192 0.2064 1.0173 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6193 0.9910 1.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6194 0.9910 2.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6195 1.6584 2.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6196 0.2064 2.3521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6197 -0.1292 3.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6198 -0.9497 3.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6199 -1.4346 2.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6200 -1.0990 1.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6201 -0.2786 1.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6202 1.6584 0.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6203 1.5722 -0.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6204 2.2396 -0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6205 2.9933 -0.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6206 3.0795 0.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6207 2.4121 1.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6208 -1.8951 -0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6209 -2.6096 -0.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6210 -3.3241 -0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6211 -3.3241 -1.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6212 -2.6096 -2.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6213 -1.8951 -1.8034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6214 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6215 2 3 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6216 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6217 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6218 5 6 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6219 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6220 7 8 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6221 8 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6222 4 9 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6223 3 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6224 11 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6225 11 12 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6226 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6227 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6228 14 15 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6229 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6230 15 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6231 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6232 18 19 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6233 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6234 20 21 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6235 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6236 13 22 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6237 17 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6238 14 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6239 23 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6240 24 25 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6241 25 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6242 26 27 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6243 27 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6244 23 28 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6245 10 29 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6246 29 30 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6247 30 31 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6248 31 32 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6249 32 33 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6250 33 34 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6251 2 34 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6252 29 34 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6253 M CHG 2 10 1 13 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6254 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6255 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6256 Fazadinium
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6257
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6258 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6259 C28H24N6+2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6260
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6261 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6262 444.53
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6263
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6264 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6265 444.2062
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6266
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6267 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6268 34
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6269
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6270 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6271 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6272
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6273 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6274 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6275
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6276 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6277 404.24
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6278
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6279 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6280 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6281
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6282 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6283 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6284
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6285 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6286 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6287
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6288 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6289 6.77
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6290
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6291 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6292 138.25
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6293
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6294 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6295 42.34
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6296
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6297 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6298 0.07
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6299
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6300 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6301 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6302
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6303 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6304 49
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6305
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6306 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6307 Protokylol
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6308 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6309
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6310 24 26 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6311 -0.4771 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6312 -0.4771 -0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6313 -1.1916 -0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6314 -1.9061 -0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6315 -1.9061 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6316 -2.6205 0.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6317 -3.3350 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6318 -4.1196 0.7534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6319 -4.6045 0.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6320 -4.1196 -0.5815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6321 -3.3350 -0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6322 -2.6205 -0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6323 0.2374 -0.7391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6324 0.9518 -0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6325 1.6663 -0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6326 1.6663 -1.5641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6327 2.3808 -0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6328 3.0952 -0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6329 3.8097 -0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6330 3.8097 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6331 4.5242 0.9109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6332 3.0952 0.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6333 3.0952 1.7359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6334 2.3808 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6335 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6336 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6337 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6338 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6339 5 6 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6340 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6341 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6342 8 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6343 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6344 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6345 7 11 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6346 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6347 4 12 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6348 2 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6349 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6350 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6351 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6352 15 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6353 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6354 18 19 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6355 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6356 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6357 20 22 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6358 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6359 22 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6360 17 24 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6361 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6362 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6363 Protokylol
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6364
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6365 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6366 C18H21NO5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6367
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6368 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6369 331.36
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6370
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6371 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6372 331.1420
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6373
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6374 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6375 24
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6376
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6377 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6378 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6379
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6380 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6381 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6382
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6383 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6384 300.19
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6385
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6386 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6387 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6388
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6389 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6390 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6391
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6392 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6393 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6394
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6395 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6396 2.65
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6397
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6398 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6399 89.47
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6400
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6401 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6402 95.32
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6403
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6404 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6405 0.33
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6406
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6407 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6408 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6409
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6410 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6411 56
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6412
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6413 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6414 Methylprednisolone aceponate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6415 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6416
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6417 38 41 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6418 -1.2722 -1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6419 -1.2734 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6420 -0.5586 -2.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6421 -0.5604 -1.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6422 0.1545 -1.4658 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6423 0.1538 -2.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6424 0.8670 -2.7084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6425 1.5855 -2.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6426 0.8638 -1.0506 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6427 1.5823 -1.4717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6428 1.5936 0.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6429 0.8699 -0.2264 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6430 2.3033 -0.2349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6431 2.2961 -1.0568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6432 3.0829 -1.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6433 3.5722 -0.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6434 3.0935 0.0134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6435 -1.9882 -2.7101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6436 0.1676 -0.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6437 0.2934 0.4278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6438 1.5917 -0.6468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6439 2.3238 0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6440 1.4573 -3.2848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6441 0.2330 -3.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6442 0.8762 -1.8755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6443 2.3220 -1.8814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6444 3.3500 0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6445 3.9193 0.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6446 4.1577 0.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6447 2.8006 1.4071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6448 4.4160 1.7433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6449 4.3234 -0.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6450 5.1483 -0.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6451 3.9025 -1.4252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6452 5.5524 -1.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6453 5.2237 1.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6454 5.7731 1.2960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6455 5.4819 2.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6456 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6457 2 18 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6458 8 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6459 5 19 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6460 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6461 12 20 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6462 5 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6463 10 21 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6464 4 1 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6465 13 22 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6466 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6467 7 23 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6468 7 24 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6469 9 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6470 9 25 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6471 10 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6472 14 26 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6473 13 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6474 17 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6475 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6476 17 28 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6477 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6478 27 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6479 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6480 27 30 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6481 3 6 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6482 29 31 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6483 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6484 28 32 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6485 5 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6486 32 33 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6487 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6488 32 34 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6489 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6490 33 35 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6491 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6492 31 36 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6493 16 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6494 36 37 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6495 17 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6496 36 38 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6497 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6498 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6499 Methylprednisolone aceponate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6500
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6501 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6502 C27H36O7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6503
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6504 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6505 472.57
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6506
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6507 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6508 472.2461
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6509
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6510 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6511 34
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6512
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6513 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6514 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6515
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6516 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6517 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6518
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6519 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6520 471.91
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6521
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6522 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6523 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6524
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6525 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6526 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6527
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6528 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6529 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6530
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6531 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6532 4.19
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6533
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6534 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6535 124.82
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6536
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6537 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6538 106.97
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6539
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6540 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6541 0.70
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6542
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6543 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6544 19
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6545
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6546 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6547 47
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6548
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6549 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6550 Raclopride
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6551 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6552
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6553 22 23 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6554 1.1156 0.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6555 1.1156 -0.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6556 1.8213 0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6557 0.3859 0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6558 1.7834 -1.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6559 0.3859 -1.0809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6560 2.5511 0.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6561 1.8350 1.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6562 -0.3232 0.1514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6563 0.3859 1.4354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6564 2.5511 -0.6712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6565 1.7834 -1.9414 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6566 0.3859 -1.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6567 3.2808 0.5507 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6568 -1.0427 0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6569 -1.7483 0.1514 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6570 -2.5194 0.4991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6571 -1.8482 -0.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6572 -3.0702 -0.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6573 -2.6916 1.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6574 -2.6572 -0.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6575 -3.4764 1.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6576 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6577 1 3 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6578 1 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6579 2 5 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6580 2 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6581 3 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6582 3 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6583 4 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6584 4 10 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6585 5 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6586 5 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6587 6 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6588 7 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6589 9 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6590 16 15 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6591 16 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6592 16 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6593 17 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6594 17 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6595 18 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6596 20 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6597 7 11 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6598 19 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6599 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6600 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6601 Raclopride
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6602
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6603 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6604 C15H20Cl2N2O3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6605
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6606 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6607 347.24
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6608
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6609 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6610 346.0851
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6611
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6612 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6613 22
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6614
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6615 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6616 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6617
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6618 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6619 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6620
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6621 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6622 300.67
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6623
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6624 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6625 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6626
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6627 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6628 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6629
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6630 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6631 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6632
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6633 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6634 4.06
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6635
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6636 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6637 89.26
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6638
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6639 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6640 61.80
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6641
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6642 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6643 0.53
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6644
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6645 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6646 8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6647
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6648 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6649 66
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6650
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6651 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6652 Clotixamide
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6653 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6654
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6655 30 33 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6656 -1.3813 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6657 -2.0958 -1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6658 -0.6668 -1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6659 -1.3813 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6660 -2.0958 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6661 -2.8103 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6662 -0.6668 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6663 0.0476 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6664 -0.6668 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6665 -1.3813 -2.7225 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6666 -2.8103 -2.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6667 -3.5247 -1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6668 0.0476 -2.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6669 0.7621 -1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6670 -0.6668 0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6671 -3.5247 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6672 -4.2392 -1.0725 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6673 0.7621 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6674 0.0476 1.4025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6675 0.7621 0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6676 0.0476 2.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6677 1.4766 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6678 0.7621 2.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6679 1.4766 2.2275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6680 2.1910 2.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6681 2.9055 2.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6682 3.6200 2.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6683 4.3345 2.2275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6684 3.6200 3.4650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6685 5.0489 2.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6686 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6687 1 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6688 1 4 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6689 2 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6690 2 6 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6691 3 7 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6692 3 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6693 4 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6694 5 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6695 5 11 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6696 6 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6697 7 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6698 8 14 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6699 9 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6700 11 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6701 12 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6702 13 18 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6703 15 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6704 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6705 19 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6706 20 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6707 21 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6708 22 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6709 24 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6710 25 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6711 26 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6712 27 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6713 27 29 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6714 28 30 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6715 7 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6716 12 16 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6717 14 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6718 23 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6719 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6720 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6721 Clotixamide
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6722
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6723 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6724 C24H28ClN3OS
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6725
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6726 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6727 442.02
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6728
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6729 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6730 441.1642
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6731
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6732 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6733 30
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6734
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6735 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6736 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6737
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6738 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6739 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6740
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6741 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6742 406.91
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6743
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6744 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6745 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6746
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6747 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6748 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6749
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6750 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6751 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6752
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6753 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6754 6.09
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6755
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6756 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6757 128.22
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6758
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6759 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6760 35.58
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6761
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6762 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6763 0.38
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6764
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6765 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6766 9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6767
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6768 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6769 66
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6770
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6771 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6772 Rapacuronium
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6773 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6774
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6775 43 48 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6776 3.8077 -2.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6777 3.0007 -2.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6778 2.7458 -1.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6779 3.2978 -1.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6780 1.9388 -1.8281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6781 1.6839 -1.0435 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6782 2.1688 -0.3761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6783 1.6839 0.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6784 0.8992 0.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6785 0.1848 0.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6786 0.1848 1.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6787 -0.5297 1.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6788 -1.2442 1.2739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6789 -1.9587 1.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6790 -2.6731 1.2739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6791 -3.3876 1.6864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6792 -3.3876 2.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6793 -2.6731 2.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6794 -4.1021 2.9239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6795 -2.6731 0.4489 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6796 -1.9587 0.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6797 -1.2442 0.4489 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6798 -1.2442 -0.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6799 -0.5297 0.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6800 -0.5297 -0.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6801 0.1848 -1.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6802 0.8992 -0.7886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6803 0.8405 -1.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6804 -3.3876 0.0364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6805 -4.1021 0.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6806 -4.8165 0.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6807 -4.8165 -0.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6808 -4.1021 -1.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6809 -3.3876 -0.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6810 2.9938 -0.3761 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6811 2.5813 0.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6812 1.8668 0.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6813 1.8668 1.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6814 3.4063 -1.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6815 4.2313 -1.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6816 4.6438 -0.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6817 4.2313 0.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6818 3.4063 0.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6819 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6820 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6821 3 4 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6822 3 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6823 6 5 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6824 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6825 7 8 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6826 8 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6827 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6828 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6829 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6830 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6831 13 14 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6832 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6833 15 16 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6834 16 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6835 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6836 17 19 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6837 15 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6838 20 21 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6839 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6840 13 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6841 22 23 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6842 22 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6843 10 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6844 24 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6845 25 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6846 26 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6847 6 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6848 9 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6849 27 28 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6850 20 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6851 29 30 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6852 30 31 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6853 31 32 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6854 32 33 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6855 33 34 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6856 29 34 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6857 7 35 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6858 35 36 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6859 36 37 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6860 37 38 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6861 35 39 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6862 39 40 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6863 40 41 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6864 41 42 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6865 42 43 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6866 35 43 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6867 M CHG 1 35 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6868 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6869 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6870 Rapacuronium
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6871
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6872 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6873 C37H61N2O4+
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6874
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6875 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6876 597.89
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6877
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6878 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6879 597.4631
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6880
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6881 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6882 43
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6883
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6884 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6885 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6886
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6887 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6888 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6889
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6890 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6891 625.06
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6892
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6893 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6894 9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6895
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6896 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6897 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6898
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6899 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6900 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6901
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6902 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6903 9.48
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6904
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6905 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6906 174.63
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6907
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6908 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6909 55.84
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6910
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6911 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6912 0.89
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6913
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6914 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6915 33
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6916
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6917 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6918 58
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6919
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6920 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6921 Atropine n-oxide
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6922 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6923
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6924 22 24 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6925 0.8111 0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6926 0.4999 -0.1173 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6927 -0.3203 -0.0281 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6928 1.0605 -0.5572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6929 0.7400 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6930 0.1197 -1.6427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6931 0.6396 -0.9304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6932 1.6113 -0.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6933 2.1275 -1.3591 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6934 1.9893 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6935 2.5393 -2.0740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6936 2.1261 -2.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6937 1.3011 -2.7872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6938 2.5379 -3.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6939 3.3629 -3.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6940 3.7747 -4.2186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6941 2.1247 -4.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6942 2.5365 -4.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6943 2.1233 -5.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6944 1.2983 -5.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6945 0.8865 -4.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6946 1.2997 -4.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6947 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6948 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6949 2 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6950 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6951 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6952 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6953 2 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6954 7 8 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6955 8 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6956 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6957 4 10 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6958 9 11 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6959 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6960 12 13 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6961 12 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6962 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6963 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6964 14 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6965 17 18 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6966 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6967 19 20 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6968 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6969 21 22 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6970 17 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6971 M CHG 2 2 1 3 -1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6972 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6973 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6974 Atropine n-oxide
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6975
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6976 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6977 C17H23NO4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6978
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6979 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6980 305.37
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6981
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6982 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6983 305.1627
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6984
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6985 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6986 22
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6987
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6988 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6989 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6990
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6991 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6992 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6993
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6994 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6995 290.28
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6996
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6997 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6998 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6999
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7000 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7001 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7002
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7003 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7004 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7005
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7006 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7007 3.09
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7008
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7009 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7010 83.77
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7011
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7012 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7013 69.59
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7014
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7015 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7016 0.59
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7017
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7018 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7019 10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7020
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7021 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7022 67
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7023
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7024 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7025 Cefovecin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7026 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7027
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7028 31 34 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7029 3.1170 -1.1591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7030 2.3908 -1.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7031 1.6887 -1.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7032 1.7129 -0.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7033 2.4390 0.0987 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7034 3.1411 -0.3344 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7035 3.9657 -0.3586 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7036 3.9417 -1.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7037 2.3667 -2.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7038 1.6405 -2.7666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7039 3.0688 -2.8083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7040 0.2189 -1.1513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7041 0.9625 -1.5088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7042 0.8523 -2.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7043 0.0406 -2.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7044 -0.3508 -1.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7045 4.5078 -1.7834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7046 4.5659 0.2075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7047 5.3562 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7048 5.5463 -0.8320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7049 5.9564 0.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7050 6.7466 0.3002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7051 7.3468 0.8662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7052 7.1567 1.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7053 5.0723 2.4800 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7054 5.8751 2.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7055 6.3039 1.9653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7056 5.7662 1.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7057 5.0050 1.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7058 6.1930 3.4313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7059 3.3778 0.4559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7060 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7061 2 3 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7062 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7063 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7064 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7065 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7066 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7067 1 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7068 1 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7069 9 10 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7070 9 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7071 2 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7072 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7073 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7074 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7075 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7076 12 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7077 13 3 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7078 8 17 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7079 19 20 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7080 19 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7081 23 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7082 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7083 21 22 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7084 25 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7085 26 27 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7086 27 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7087 28 29 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7088 25 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7089 26 30 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7090 21 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7091 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7092 7 18 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7093 6 31 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7094 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7095 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7096 Cefovecin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7097
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7098 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7099 C17H19N5O6S2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7100
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7101 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7102 453.49
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7103
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7104 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7105 453.0777
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7106
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7107 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7108 30
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7109
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7110 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7111 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7112
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7113 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7114 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7115
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7116 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7117 368.60
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7118
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7119 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7120 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7121
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7122 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7123 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7124
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7125 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7126 11
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7127
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7128 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7129 1.42
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7130
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7131 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7132 111.25
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7133
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7134 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7135 158.51
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7136
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7137 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7138 0.47
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7139
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7140 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7141 8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7142
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7143 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7144 83
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7145
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7146 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7147 Hetacillin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7148 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7149
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7150 28 31 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7151 0.3585 -0.1679 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7152 1.1881 -0.1679 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7153 -0.4358 0.0678 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7154 0.3585 -0.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7155 1.1881 -0.9879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7156 1.9758 0.0904 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7157 -0.6844 0.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7158 -1.0782 -0.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7159 -0.2356 -1.5723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7160 1.9758 -1.2430 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7161 2.4633 -0.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7162 -1.5142 0.8426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7163 -0.2034 1.5174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7164 -1.7693 0.0419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7165 -0.5618 -0.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7166 -1.4884 -0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7167 2.2309 -2.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7168 3.0768 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7169 3.0768 -1.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7170 -2.0308 1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7171 3.0413 -2.2050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7172 1.6723 -2.6474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7173 -1.5270 2.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7174 -2.8249 1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7175 -2.0502 2.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7176 -3.3383 2.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7177 -2.8702 2.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7178 1.1881 0.6571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7179 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7180 1 3 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7181 1 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7182 2 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7183 2 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7184 3 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7185 3 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7186 4 9 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7187 5 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7188 6 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7189 7 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7190 7 13 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7191 8 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7192 8 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7193 8 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7194 10 17 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7195 11 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7196 11 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7197 12 20 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7198 17 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7199 17 22 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7200 20 23 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7201 20 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7202 23 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7203 24 26 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7204 25 27 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7205 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7206 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7207 12 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7208 26 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7209 2 28 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7210 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7211 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7212 Hetacillin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7213
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7214 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7215 C19H23N3O4S
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7216
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7217 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7218 389.47
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7219
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7220 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7221 389.1409
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7222
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7223 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7224 27
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7225
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7226 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7227 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7228
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7229 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7230 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7231
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7232 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7233 347.75
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7234
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7235 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7236 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7237
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7238 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7239 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7240
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7241 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7242 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7243
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7244 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7245 2.84
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7246
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7247 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7248 103.32
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7249
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7250 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7251 89.95
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7252
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7253 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7254 0.53
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7255
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7256 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7257 10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7258
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7259 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7260 63
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7261
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7262 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7263 Reboxetine
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7264 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7265
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7266 25 27 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7267 -0.3723 -0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7268 -0.3734 -1.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7269 0.3414 -1.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7270 1.0578 -1.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7271 1.0550 -0.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7272 0.3396 0.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7273 0.3412 -2.3485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7274 -0.3734 -2.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7275 -0.3736 -3.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7276 1.7730 -1.5216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7277 2.4868 -1.1079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7278 3.2019 -1.5193 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7279 2.4855 -0.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7280 3.1994 0.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7281 3.1985 0.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7282 2.4828 1.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7283 1.7667 0.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7284 1.7711 0.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7285 3.1991 -2.3469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7286 3.9101 -2.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7287 4.6264 -2.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7288 4.6271 -1.5222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7289 3.9115 -1.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7290 3.1863 -0.6869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7291 1.7723 -0.6954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7292 13 14 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7293 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7294 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7295 3 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7296 15 16 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7297 16 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7298 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7299 17 18 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7300 18 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7301 12 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7302 3 4 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7303 8 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7304 1 2 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7305 4 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7306 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7307 12 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7308 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7309 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7310 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7311 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7312 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7313 12 24 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7314 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7315 5 6 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7316 11 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7317 6 1 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7318 11 25 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7319 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7320 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7321 Reboxetine
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7322
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7323 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7324 C19H23NO3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7325
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7326 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7327 313.39
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7328
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7329 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7330 313.1678
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7331
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7332 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7333 23
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7334
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7335 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7336 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7337
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7338 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7339 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7340
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7341 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7342 299.91
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7343
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7344 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7345 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7346
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7347 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7348 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7349
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7350 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7351 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7352
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7353 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7354 4.62
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7355
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7356 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7357 92.50
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7358
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7359 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7360 41.79
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7361
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7362 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7363 0.37
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7364
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7365 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7366 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7367
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7368 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7369 57
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7370
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7371 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7372 Demeclocycline
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7373 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7374
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7375 36 39 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7376 5.3087 -4.2545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7377 5.3087 -3.4298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7378 6.0252 -4.6678 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7379 4.5996 -4.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7380 4.5996 -3.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7381 6.0252 -3.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7382 5.3107 -2.6001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7383 6.7383 -4.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7384 3.8790 -4.2545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7385 3.8790 -3.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7386 4.5980 -2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7387 6.7383 -3.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7388 6.0252 -2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7389 7.4594 -4.6693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7390 3.1699 -4.6671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7391 3.1699 -3.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7392 2.4491 -4.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7393 2.6740 -5.3303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7394 2.4491 -3.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7395 3.1699 -2.1937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7396 1.7402 -4.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7397 1.7402 -3.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7398 1.0194 -4.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7399 1.7365 -5.4931 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7400 1.0194 -3.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7401 1.7388 -2.1912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7402 5.3124 -5.0862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7403 5.7379 -5.4385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7404 3.8813 -5.0825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7405 3.2894 -5.4883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7406 7.4616 -3.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7407 6.5565 -5.3053 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7408 7.4915 -2.1840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7409 8.1936 -3.3889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7410 7.3310 -5.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7411 6.3728 -6.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7412 10 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7413 12 31 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7414 15 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7415 15 18 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7416 16 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7417 16 20 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7418 17 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7419 19 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7420 21 23 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7421 21 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7422 22 25 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7423 22 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7424 8 12 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7425 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7426 17 19 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7427 23 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7428 1 27 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7429 3 28 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7430 9 29 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7431 15 30 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7432 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7433 1 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7434 1 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7435 2 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7436 2 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7437 2 7 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7438 3 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7439 3 32 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7440 4 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7441 5 10 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7442 5 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7443 6 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7444 6 13 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7445 8 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7446 9 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7447 31 33 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7448 31 34 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7449 32 35 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7450 32 36 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7451 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7452 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7453 Demeclocycline
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7454
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7455 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7456 C21H21ClN2O8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7457
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7458 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7459 464.85
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7460
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7461 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7462 464.0986
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7463
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7464 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7465 32
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7466
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7467 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7468 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7469
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7470 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7471 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7472
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7473 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7474 397.93
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7475
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7476 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7477 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7478
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7479 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7480 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7481
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7482 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7483 10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7484
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7485 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7486 0.84
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7487
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7488 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7489 110.96
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7490
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7491 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7492 181.62
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7493
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7494 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7495 0.38
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7496
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7497 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7498 8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7499
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7500 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7501 64
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7502
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7503 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7504 Oxysonium
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7505 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7506
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7507 22 23 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7508 0.2211 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7509 0.9355 3.7125 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7510 1.6500 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7511 0.9355 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7512 1.6500 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7513 1.6500 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7514 2.3645 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7515 3.0789 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7516 2.3645 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7517 1.5395 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7518 2.3645 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7519 3.0789 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7520 3.0789 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7521 2.3645 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7522 1.6500 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7523 1.6500 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7524 3.1895 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7525 3.6020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7526 4.4270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7527 4.8395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7528 4.4270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7529 3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7530 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7531 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7532 2 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7533 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7534 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7535 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7536 7 8 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7537 7 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7538 9 10 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7539 9 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7540 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7541 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7542 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7543 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7544 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7545 11 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7546 9 17 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7547 17 18 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7548 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7549 19 20 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7550 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7551 21 22 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7552 17 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7553 M CHG 1 2 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7554 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7555 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7556 Oxysonium
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7557
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7558 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7559 C18H27O3S+
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7560
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7561 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7562 323.47
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7563
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7564 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7565 323.1681
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7566
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7567 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7568 22
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7569
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7570 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7571 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7572
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7573 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7574 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7575
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7576 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7577 319.98
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7578
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7579 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7580 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7581
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7582 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7583 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7584
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7585 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7586 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7587
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7588 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7589 3.45
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7590
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7591 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7592 92.93
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7593
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7594 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7595 46.53
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7596
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7597 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7598 0.61
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7599
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7600 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7601 11
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7602
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7603 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7604 48
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7605
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7606 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7607 Beclometasone
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7608 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7609
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7610 30 33 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7611 6.1857 -5.0274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7612 6.8976 -5.4348 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7613 5.4715 -5.4348 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7614 6.1857 -4.2172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7615 6.1764 -5.7417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7616 7.6024 -5.0274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7617 6.8976 -6.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7618 5.4715 -6.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7619 4.7504 -4.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7620 5.4855 -4.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7621 6.8906 -3.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7622 5.4527 -3.7489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7623 7.6024 -4.2172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7624 6.1998 -6.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7625 4.7739 -6.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7626 4.0595 -5.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7627 8.3870 -3.9475 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7628 7.6024 -3.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7629 8.8719 -4.6149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7630 4.0595 -6.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7631 8.6344 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7632 9.1186 -3.7386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7633 9.7658 -4.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7634 3.4179 -6.6618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7635 9.4598 -2.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7636 8.0089 -2.4226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7637 9.6697 -2.2084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7638 6.8925 -4.6121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7639 7.5970 -5.5852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7640 8.3870 -5.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7641 1 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7642 1 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7643 1 5 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7644 2 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7645 2 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7646 3 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7647 3 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7648 3 10 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7649 4 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7650 4 12 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7651 7 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7652 8 15 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7653 9 16 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7654 13 18 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7655 15 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7656 17 21 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7657 17 22 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7658 19 23 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7659 20 24 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7660 21 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7661 21 26 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7662 25 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7663 8 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7664 11 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7665 16 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7666 2 28 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7667 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7668 6 29 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7669 6 30 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7670 13 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7671 17 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7672 30 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7673 17 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7674 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7675 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7676 Beclometasone
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7677
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7678 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7679 C22H29ClO5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7680
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7681 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7682 408.92
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7683
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7684 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7685 408.1704
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7686
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7687 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7688 28
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7689
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7690 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7691 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7692
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7693 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7694 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7695
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7696 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7697 388.32
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7698
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7699 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7700 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7701
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7702 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7703 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7704
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7705 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7706 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7707
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7708 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7709 3.31
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7710
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7711 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7712 106.72
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7713
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7714 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7715 94.83
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7716
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7717 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7718 0.73
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7719
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7720 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7721 16
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7722
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7723 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7724 52
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7725
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7726 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7727 Terconazole
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7728 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7729
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7730 36 40 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7731 -1.7631 -6.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7732 -0.9561 -5.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7733 -0.4041 -6.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7734 -0.7012 -5.0676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7735 0.1058 -4.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7736 0.3607 -4.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7737 -0.1913 -3.4983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7738 -0.9983 -3.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7739 -1.2532 -4.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7740 0.0636 -2.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7741 0.8706 -2.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7742 1.1256 -1.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7743 0.5735 -1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7744 0.8285 -0.3598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7745 0.2764 0.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7746 0.5314 1.0379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7747 1.3160 1.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7748 1.3160 2.1178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7749 0.5314 2.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7750 -0.1221 2.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7751 -0.8849 2.5623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7752 -1.5874 2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7753 -2.2159 2.4604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7754 -1.9018 1.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7755 -1.0793 1.7605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7756 0.0464 1.7053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7757 0.7640 3.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7758 1.5658 3.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7759 1.7984 4.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7760 1.2292 4.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7761 1.4619 5.5389 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7762 0.4274 4.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7763 0.1948 3.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7764 -0.6070 3.5672 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7765 -0.2334 -1.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7766 -0.4884 -2.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7767 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7768 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7769 2 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7770 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7771 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7772 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7773 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7774 8 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7775 4 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7776 7 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7777 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7778 11 12 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7779 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7780 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7781 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7782 16 15 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7783 16 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7784 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7785 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7786 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7787 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7788 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7789 22 23 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7790 23 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7791 24 25 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7792 21 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7793 19 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7794 16 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7795 19 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7796 27 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7797 28 29 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7798 29 30 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7799 30 31 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7800 30 32 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7801 32 33 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7802 27 33 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7803 33 34 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7804 13 35 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7805 35 36 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7806 10 36 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7807 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7808 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7809 Terconazole
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7810
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7811 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7812 C26H31Cl2N5O3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7813
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7814 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7815 532.46
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7816
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7817 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7818 531.1804
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7819
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7820 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7821 36
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7822
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7823 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7824 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7825
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7826 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7827 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7828
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7829 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7830 454.53
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7831
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7832 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7833 8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7834
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7835 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7836 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7837
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7838 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7839 8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7840
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7841 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7842 6.74
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7843
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7844 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7845 143.81
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7846
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7847 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7848 69.02
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7849
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7850 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7851 0.46
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7852
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7853 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7854 12
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7855
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7856 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7857 78
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7858
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7859 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7860 Enviomycin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7861 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7862
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7863 48 49 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7864 -2.6875 5.8438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7865 -1.9730 6.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7866 -1.2586 5.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7867 -0.5441 6.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7868 0.1704 5.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7869 0.8849 6.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7870 1.5993 5.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7871 2.3138 6.2563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7872 3.0283 5.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7873 -0.5441 7.0813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7874 0.1704 5.0188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7875 1.5993 5.0188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7876 3.7427 6.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7877 3.0283 5.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7878 4.4572 5.8438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7879 5.1717 6.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7880 5.8862 5.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7881 6.6006 6.2563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7882 3.7427 4.6063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7883 3.7427 3.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7884 4.4572 3.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7885 4.4572 2.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7886 5.1717 3.7813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7887 5.8862 3.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7888 6.6006 3.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7889 7.3151 3.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7890 6.6006 4.6063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7891 7.3151 5.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7892 8.0296 4.6063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7893 7.3151 5.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7894 8.0296 6.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7895 8.7440 5.8438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7896 5.8862 5.0188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7897 5.1717 7.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7898 3.7427 7.0813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7899 8.0296 3.7813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7900 8.7440 3.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7901 9.4585 3.7813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7902 8.7440 2.5438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7903 5.8862 2.5438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7904 3.7427 2.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7905 3.7427 1.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7906 4.4572 0.8937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7907 5.1717 1.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7908 5.1717 2.1312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7909 5.8861 0.8937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7910 3.0283 3.3688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7911 5.8862 7.4938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7912 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7913 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7914 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7915 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7916 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7917 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7918 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7919 8 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7920 4 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7921 5 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7922 7 12 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7923 9 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7924 9 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7925 13 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7926 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7927 16 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7928 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7929 18 30 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7930 14 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7931 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7932 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7933 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7934 21 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7935 23 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7936 24 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7937 25 26 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7938 25 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7939 27 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7940 28 29 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7941 28 30 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7942 30 31 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7943 31 32 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7944 17 33 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7945 16 34 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7946 13 35 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7947 26 36 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7948 36 37 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7949 37 38 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7950 37 39 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7951 24 40 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7952 22 41 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7953 22 45 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7954 41 42 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7955 42 43 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7956 43 44 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7957 44 45 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7958 44 46 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7959 20 47 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7960 34 48 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7961 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7962 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7963 Enviomycin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7964
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7965 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7966 C25H43N13O10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7967
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7968 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7969 685.69
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7970
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7971 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7972 685.3256
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7973
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7974 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7975 48
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7976
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7977 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7978 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7979
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7980 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7981 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7982
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7983 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7984 623.48
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7985
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7986 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7987 11
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7988
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7989 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7990 16
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7991
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7992 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7993 23
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7994
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7995 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7996 -5.59
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7997
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7998 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7999 169.42
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8001 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8002 390.36
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8003
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8004 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8005 0.60
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8006
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8007 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8008 15
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8009
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8010 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8011 68
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8012
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8013 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8014 Levotofisopam
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8015 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8016
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8017 28 30 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8018 1.7444 -2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8019 1.7432 -2.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8020 2.4581 -3.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8021 2.4563 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8022 3.1747 -2.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8023 3.1716 -2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8024 3.8229 -1.5652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8025 3.8329 -3.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8026 4.6384 -1.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8027 4.6477 -3.2502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8028 5.0033 -2.4927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8029 3.6320 -0.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8030 1.0298 -1.6835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8031 1.0296 -0.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8032 1.0284 -3.3351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8033 0.3143 -2.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8034 5.1481 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8035 3.6547 -4.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8036 2.8679 -4.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8037 2.6896 -5.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8038 3.2984 -5.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8039 4.0884 -5.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8040 4.2630 -4.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8041 4.6989 -6.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8042 4.5235 -6.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8043 3.1213 -6.6614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8044 2.3349 -6.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8045 4.2317 -0.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8046 3 5 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8047 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8048 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8049 2 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8050 1 2 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8051 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8052 5 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8053 9 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8054 6 4 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8055 8 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8056 7 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8057 18 19 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8058 4 1 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8059 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8060 8 10 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8061 20 21 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8062 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8063 9 11 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8064 22 23 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8065 23 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8066 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8067 22 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8068 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8069 24 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8070 7 12 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8071 21 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8072 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8073 26 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8074 1 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8075 12 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8076 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8077 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8078 Levotofisopam
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8079
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8080 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8081 C22H26N2O4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8082
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8083 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8084 382.45
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8085
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8086 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8087 382.1893
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8088
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8089 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8090 28
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8091
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8092 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8093 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8094
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8095 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8096 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8097
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8098 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8099 366.32
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8100
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8101 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8102 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8103
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8104 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8105 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8106
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8107 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8108 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8109
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8110 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8111 4.44
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8112
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8113 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8114 110.87
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8115
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8116 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8117 61.64
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8118
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8119 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8120 0.36
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8121
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8122 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8123 8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8124
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8125 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8126 54
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8127
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8128 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8129 Hydrocortisone phosphate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8130 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8131
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8132 33 36 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8133 0.2369 0.3597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8134 0.2369 -0.4681 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8135 1.0448 0.6194 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8136 -0.4882 0.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8137 0.2255 1.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8138 -0.4882 -0.8821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8139 1.0219 -0.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8140 1.4986 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8141 1.0448 1.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8142 2.0382 0.6194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8143 -1.1960 0.3597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8144 -1.1960 -0.4681 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8145 -0.4882 -1.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8146 1.5271 1.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8147 0.4196 1.6385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8148 -1.9097 0.7736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8149 -1.9097 -0.8821 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8150 -1.1960 -2.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8151 2.2437 1.4101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8152 -1.9097 -1.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8153 -2.6290 -0.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8154 -1.9097 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8155 2.8232 1.9611 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8156 -2.6290 -2.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8157 -3.3426 -0.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8158 2.2123 2.4035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8159 3.5482 1.6186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8160 3.4311 2.5234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8161 -3.3426 -1.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8162 -4.0621 -2.1238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8163 -1.1960 -1.2931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8164 0.2369 -1.2931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8165 -0.4882 -0.0571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8166 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8167 1 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8168 1 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8169 1 5 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8170 2 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8171 2 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8172 3 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8173 3 9 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8174 3 10 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8175 4 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8176 6 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8177 6 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8178 9 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8179 9 15 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8180 11 16 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8181 12 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8182 13 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8183 14 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8184 17 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8185 17 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8186 17 22 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8187 19 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8188 20 24 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8189 21 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8190 23 26 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8191 23 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8192 23 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8193 24 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8194 29 30 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8195 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8196 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8197 18 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8198 25 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8199 12 31 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8200 2 32 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8201 6 33 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8202 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8203 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8204 Hydrocortisone phosphate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8205
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8206 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8207 C21H31O8P
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8208
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8209 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8210 442.44
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8211
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8212 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8213 442.1757
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8214
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8215 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8216 30
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8217
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8218 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8219 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8220
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8221 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8222 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8223
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8224 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8225 404.65
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8226
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8227 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8228 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8229
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8230 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8231 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8232
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8233 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8234 8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8235
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8236 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8237 3.10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8238
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8239 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8240 107.29
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8241
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8242 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8243 141.36
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8244
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8245 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8246 0.81
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8247
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8248 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8249 17
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8250
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8251 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8252 55
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8253
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8254 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8255 Betamicin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8256 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8257
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8258 33 35 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8259 -2.2375 -7.4687 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8260 -2.6500 -6.7543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8261 -3.4750 -6.7543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8262 -3.8875 -7.4687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8263 -3.4750 -8.1832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8264 -2.6500 -8.1832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8265 -3.8875 -6.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8266 -4.7125 -6.0398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8267 -4.7125 -7.4687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8268 -3.8875 -8.8977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8269 -2.2375 -8.8977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8270 -1.4125 -7.4687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8271 -0.5875 -7.4687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8272 1.0626 -7.4687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8273 0.6500 -6.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8274 -0.1750 -6.7543 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8275 -0.1750 -8.1832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8276 0.6500 -8.1832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8277 -0.5875 -6.0398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8278 -0.5875 -8.8977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8279 1.8876 -7.4687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8280 1.0625 -8.8977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8281 1.4750 -9.6122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8282 2.7126 -10.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8283 2.3001 -9.6122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8284 1.0625 -10.3266 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8285 1.4750 -11.0411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8286 2.3001 -11.0411 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8287 0.2375 -10.3266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8288 1.0625 -11.7556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8289 1.4750 -12.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8290 2.3001 -11.8661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8291 3.0145 -11.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8292 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8293 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8294 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8295 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8296 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8297 1 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8298 3 7 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8299 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8300 4 9 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8301 5 10 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8302 6 11 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8303 1 12 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8304 16 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8305 13 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8306 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8307 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8308 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8309 14 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8310 16 19 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8311 17 20 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8312 14 21 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8313 18 22 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8314 25 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8315 23 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8316 24 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8317 26 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8318 27 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8319 24 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8320 26 29 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8321 27 30 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8322 30 31 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8323 28 32 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8324 28 33 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8325 23 22 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8326 13 12 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8327 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8328 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8329 Betamicin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8330
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8331 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8332 C19H38N4O10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8333
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8334 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8335 482.53
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8336
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8337 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8338 482.2588
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8339
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8340 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8341 33
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8342
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8343 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8344 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8345
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8346 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8347 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8348
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8349 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8350 432.08
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8351
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8352 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8353 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8354
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8355 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8356 10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8357
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8358 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8359 14
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8360
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8361 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8362 -1.42
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8363
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8364 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8365 119.42
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8366
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8367 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8368 252.53
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8369
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8370 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8371 1.00
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8372
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8373 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8374 19
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8375
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8376 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8377 56
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8378
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8379 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8380 Ecomustine
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8381 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8382
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8383 20 20 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8384 -0.7687 0.2812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8385 -1.1812 0.9957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8386 -2.0063 0.9957 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8387 -2.4188 0.2812 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8388 -2.0063 -0.4332 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8389 -1.1812 -0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8390 -2.4188 1.7102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8391 -2.0062 2.4247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8392 -3.2438 0.2812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8393 -2.4188 -1.1477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8394 -2.0062 -1.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8395 -2.4187 -2.5766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8396 -1.1812 -1.8622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8397 -0.7688 -1.1477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8398 -0.7687 -2.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8399 0.0563 -2.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8400 0.4688 -3.2911 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8401 0.0563 0.2812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8402 0.4688 -0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8403 0.0562 -1.1477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8404 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8405 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8406 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8407 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8408 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8409 1 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8410 3 7 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8411 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8412 4 9 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8413 5 10 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8414 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8415 11 12 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8416 11 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8417 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8418 13 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8419 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8420 16 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8421 1 18 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8422 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8423 14 20 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8424 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8425 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8426 Ecomustine
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8427
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8428 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8429 C10H18ClN3O6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8430
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8431 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8432 311.72
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8433
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8434 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8435 311.0884
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8436
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8437 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8438 20
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8439
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8440 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8441 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8442
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8443 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8444 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8445
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8446 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8447 264.87
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8448
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8449 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8450 8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8451
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8452 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8453 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8454
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8455 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8456 9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8457
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8458 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8459 1.40
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8460
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8461 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8462 72.44
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8463
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8464 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8465 122.76
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8466
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8467 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8468 0.90
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8469
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8470 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8471 9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8472
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8473 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8474 75
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8475
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8476 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8477 Promegestone
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8478 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8479
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8480 26 29 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8481 3.2852 2.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8482 2.8098 1.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8483 1.9882 1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8484 1.6420 2.2502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8485 1.5128 0.8271 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8486 1.5244 1.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8487 1.9977 0.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8488 1.5128 -0.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8489 0.7281 -0.2528 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8490 0.0137 -0.6653 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8491 0.0137 -1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8492 -0.7008 -1.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8493 -1.4153 -1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8494 -2.1297 -1.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8495 -2.8442 -1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8496 -3.5587 -1.9028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8497 -2.8442 -0.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8498 -2.1297 -0.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8499 -1.4153 -0.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8500 -0.7008 -0.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8501 -0.7008 0.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8502 0.0137 0.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8503 0.7281 0.5722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8504 0.6694 1.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8505 0.7281 -1.0778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8506 0.0137 0.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8507 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8508 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8509 3 4 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8510 5 6 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8511 5 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8512 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8513 9 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8514 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8515 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8516 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8517 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8518 13 14 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8519 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8520 15 16 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8521 15 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8522 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8523 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8524 13 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8525 19 20 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8526 10 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8527 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8528 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8529 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8530 5 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8531 9 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8532 23 24 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8533 9 25 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8534 10 26 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8535 5 3 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8536 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8537 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8538 Promegestone
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8539
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8540 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8541 C22H30O2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8542
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8543 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8544 326.47
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8545
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8546 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8547 326.2246
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8548
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8549 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8550 24
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8551
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8552 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8553 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8554
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8555 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8556 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8557
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8558 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8559 346.74
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8560
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8561 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8562 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8563
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8564 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8565 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8566
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8567 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8568 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8569
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8570 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8571 5.18
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8572
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8573 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8574 95.54
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8575
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8576 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8577 34.14
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8578
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8579 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8580 0.73
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8581
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8582 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8583 16
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8584
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8585 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8586 35
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8587
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8588 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8589 Eplerenone
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8590 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8591
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8592 32 37 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8593 -0.9043 -1.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8594 -0.9043 -2.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8595 -0.1921 -3.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8596 -0.1921 -1.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8597 0.5199 -1.9210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8598 0.5164 -2.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8599 1.2252 -3.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8600 1.9421 -2.7522 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8601 1.9457 -1.9319 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8602 1.9627 -0.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8603 2.6760 -0.6992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8604 2.6625 -1.5294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8605 3.4648 -0.4570 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8606 1.2314 -1.5125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8607 1.2376 -0.6823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8608 0.5155 -1.0920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8609 2.9481 0.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8610 4.1926 -0.1615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8611 3.4732 0.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8612 4.2583 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8613 -1.6181 -3.1597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8614 2.5252 -3.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8615 2.5210 -4.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8616 3.2378 -2.9170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8617 4.0337 -3.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8618 1.1014 -2.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8619 1.9377 -1.1043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8620 3.3112 -1.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8621 5.0185 0.8676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8622 2.6544 -2.3544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8623 3.4430 -1.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8624 3.9388 -1.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8625 15 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8626 14 16 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8627 5 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8628 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8629 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8630 8 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8631 13 17 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8632 14 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8633 13 18 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8634 3 6 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8635 17 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8636 5 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8637 18 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8638 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8639 9 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8640 2 21 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8641 11 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8642 8 22 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8643 10 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8644 22 23 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8645 22 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8646 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8647 24 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8648 5 26 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8649 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8650 9 27 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8651 1 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8652 11 28 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8653 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8654 20 29 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8655 12 30 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8656 11 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8657 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8658 12 31 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8659 31 32 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8660 32 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8661 15 16 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8662 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8663 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8664 Eplerenone
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8665
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8666 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8667 C24H30O6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8668
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8669 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8670 414.49
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8671
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8672 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8673 414.2042
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8674
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8675 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8676 30
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8677
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8678 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8679 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8680
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8681 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8682 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8683
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8684 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8685 391.78
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8686
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8687 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8688 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8689
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8690 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8691 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8692
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8693 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8694 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8695
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8696 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8697 3.98
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8698
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8699 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8700 106.69
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8701
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8702 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8703 84.27
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8704
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8705 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8706 0.79
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8707
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8708 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8709 19
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8710
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8711 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8712 46
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8713
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8714 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8715 Atizoram
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8716 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8717
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8718 23 26 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8719 2.7594 3.3703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8720 3.4739 2.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8721 4.1883 3.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8722 3.4739 2.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8723 4.1883 1.7203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8724 4.9028 2.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8725 4.9028 2.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8726 4.1883 4.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8727 4.9028 4.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8728 5.6173 1.7203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8729 6.3317 2.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8730 5.6173 0.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8731 6.3317 0.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8732 7.0462 0.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8733 7.0462 1.7203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8734 7.7607 0.4828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8735 2.0449 2.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8736 0.2438 2.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8737 0.6091 2.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8738 1.2494 3.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8739 1.0193 2.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8740 1.0894 4.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8741 1.7498 2.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8742 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8743 3 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8744 2 4 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8745 3 7 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8746 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8747 5 6 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8748 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8749 3 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8750 8 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8751 6 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8752 11 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8753 10 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8754 11 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8755 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8756 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8757 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8758 14 16 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8759 1 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8760 20 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8761 17 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8762 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8763 18 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8764 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8765 22 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8766 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8767 23 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8768 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8769 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8770 Atizoram
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8771
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8772 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8773 C18H24N2O3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8774
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8775 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8776 316.39
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8777
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8778 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8779 316.1787
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8780
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8781 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8782 23
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8783
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8784 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8785 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8786
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8787 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8788 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8789
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8790 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8791 297.43
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8792
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8793 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8794 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8795
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8796 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8797 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8798
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8799 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8800 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8801
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8802 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8803 3.51
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8804
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8805 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8806 88.49
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8807
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8808 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8809 59.59
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8810
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8811 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8812 0.61
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8813
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8814 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8815 11
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8816
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8817 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8818 62
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8819
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8820 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8821 Meropenem
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8822 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8823
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8824 28 30 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8825 -1.8523 -4.1643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8826 -1.8523 -3.2814 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8827 -0.6541 -4.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8828 -2.7353 -4.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8829 -2.7353 -3.2814 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8830 -1.2721 -2.9114 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8831 -0.6541 -3.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8832 -0.2083 -4.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8833 -3.1515 -4.6815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8834 -3.3784 -2.9158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8835 -1.2721 -2.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8836 0.1900 -2.9136 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8837 0.4926 -4.5819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8838 -0.3858 -5.3036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8839 -3.3926 -2.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8840 -3.9474 -3.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8841 1.0696 -3.3823 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8842 1.8053 -2.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8843 1.3134 -4.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8844 2.4738 -3.3361 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8845 2.2301 -4.2106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8846 3.3273 -3.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8847 4.0421 -3.6008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8848 3.3273 -2.3062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8849 4.7904 -3.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8850 4.4835 -4.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8851 -1.9283 -2.4570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8852 -2.6580 -2.4778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8853 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8854 1 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8855 1 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8856 2 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8857 2 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8858 3 7 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8859 3 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8860 4 9 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8861 5 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8862 6 11 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8863 7 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8864 8 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8865 8 14 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8866 10 15 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8867 10 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8868 17 12 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8869 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8870 17 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8871 18 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8872 19 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8873 20 22 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8874 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8875 22 24 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8876 23 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8877 23 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8878 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8879 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8880 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8881 2 27 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8882 5 28 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8883 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8884 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8885 Meropenem
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8886
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8887 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8888 C17H25N3O5S
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8889
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8890 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8891 383.46
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8892
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8893 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8894 383.1515
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8895
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8896 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8897 26
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8898
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8899 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8900 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8901
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8902 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8903 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8904
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8905 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8906 350.48
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8907
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8908 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8909 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8910
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8911 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8912 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8913
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8914 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8915 8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8916
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8917 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8918 1.12
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8919
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8920 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8921 98.65
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8922
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8923 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8924 110.18
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8925
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8926 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8927 0.71
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8928
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8929 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8930 12
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8931
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8932 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8933 68
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8934
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8935 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8936 Pipecuronium
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8937 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8938
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8939 47 52 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8940 3.7513 -4.8599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8941 3.0368 -5.2639 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8942 3.7651 -4.0384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8943 4.7187 -4.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8944 2.3258 -4.8461 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8945 3.0368 -6.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8946 4.4798 -3.6345 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8947 3.0541 -3.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8948 3.7582 -3.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8949 5.1839 -4.0626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8950 1.6145 -5.2570 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8951 2.3327 -4.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8952 2.3188 -6.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8953 4.4763 -2.8130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8954 5.9054 -3.6622 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8955 1.6111 -6.0820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8956 0.9000 -4.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8957 1.6076 -4.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8958 3.7651 -2.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8959 6.6096 -4.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8960 5.9157 -2.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8961 0.9000 -6.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8962 0.1889 -5.2570 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8963 3.7651 -1.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8964 3.0506 -2.8165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8965 7.3276 -3.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8966 6.6407 -2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8967 0.1889 -6.0820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8968 -0.5292 -4.8461 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8969 7.3483 -2.8716 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8970 -0.5257 -6.4928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8971 -0.5257 -4.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8972 -1.2369 -5.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8973 7.7557 -2.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8974 8.1422 -3.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8975 -0.5257 -7.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8976 -1.2402 -3.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8977 -1.9548 -4.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8978 -1.2369 -7.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8979 0.1889 -7.7286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8980 -1.9548 -4.0211 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8981 -1.9651 -3.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8982 -2.7867 -4.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8983 3.7410 -5.6815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8984 3.0299 -4.4389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8985 2.3188 -5.6712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8986 1.6042 -6.9035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8987 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8988 1 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8989 1 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8990 2 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8991 2 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8992 3 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8993 3 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8994 3 9 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8995 4 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8996 5 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8997 5 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8998 6 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8999 7 14 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9000 10 15 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9001 11 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9002 11 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9003 11 18 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9004 14 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9005 15 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9006 15 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9007 16 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9008 17 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9009 19 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9010 19 25 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9011 20 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9012 21 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9013 22 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9014 23 29 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9015 26 30 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9016 28 31 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9017 29 32 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9018 29 33 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9019 30 34 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9020 30 35 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9021 31 36 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9022 32 37 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9023 33 38 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9024 36 39 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9025 36 40 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9026 37 41 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9027 41 42 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9028 41 43 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9029 7 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9030 8 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9031 13 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9032 23 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9033 27 30 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9034 38 41 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9035 1 44 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9036 2 45 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9037 5 46 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9038 16 47 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9039 M CHG 2 30 1 41 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9040 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9041 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9042 Pipecuronium
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9043
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9044 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9045 C35H62N4O4+2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9046
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9047 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9048 602.89
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9049
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9050 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9051 602.4771
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9052
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9053 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9054 43
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9055
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9056 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9057 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9058
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9059 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9060 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9061
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9062 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9063 616.42
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9064
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9065 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9066 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9067
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9068 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9069 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9070
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9071 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9072 8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9073
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9074 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9075 7.06
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9076
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9077 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9078 173.98
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9079
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9080 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9081 59.08
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9082
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9083 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9084 0.94
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9085
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9086 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9087 33
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9088
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9089 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9090 58
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9091
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9092 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9093 Acarbose
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9094 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9095
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9096 47 50 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9097 7.1594 -9.7068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9098 7.5607 -8.9897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9099 6.2936 -9.7179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9100 7.5756 -10.4165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9101 8.3893 -8.9823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9102 7.1408 -8.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9103 5.4687 -9.7254 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9104 8.4004 -10.4091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9105 7.1668 -11.1374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9106 8.8129 -9.6920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9107 7.5496 -7.5592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9108 5.0564 -10.4426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9109 5.0452 -9.0157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9110 8.8166 -11.1225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9111 9.6378 -9.6845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9112 4.2314 -10.4500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9113 5.4725 -11.1559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9114 4.2166 -9.0231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9115 10.4924 -9.6660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9116 3.8153 -9.7402 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9117 3.8227 -11.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9118 3.7967 -8.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9119 10.8936 -8.9489 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9120 10.9047 -10.3757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9121 3.0499 -9.7812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9122 11.7223 -8.9414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9123 10.4737 -8.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9124 11.7334 -10.3682 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9125 10.4998 -11.0928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9126 2.2250 -9.7886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9127 12.1458 -9.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9128 10.8788 -7.5183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9129 12.1495 -11.0817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9130 1.8014 -9.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9131 1.8125 -10.5057 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9132 12.9707 -9.6437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9133 0.9728 -9.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9134 0.9840 -10.5132 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9135 2.2287 -11.2190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9136 0.5715 -9.8035 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9137 0.5530 -8.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9138 0.5790 -11.2303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9139 -0.2548 -9.7960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9140 0.9579 -7.6558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9141 2.8016 -9.2039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9142 6.0477 -9.1411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9143 9.3925 -9.1007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9144 1 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9145 2 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9146 2 6 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9147 7 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9148 4 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9149 4 9 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9150 5 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9151 6 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9152 7 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9153 7 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9154 8 14 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9155 10 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9156 12 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9157 12 17 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9158 13 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9159 19 15 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9160 16 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9161 16 21 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9162 18 22 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9163 19 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9164 19 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9165 20 25 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9166 23 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9167 23 27 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9168 24 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9169 24 29 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9170 30 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9171 26 31 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9172 27 32 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9173 28 33 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9174 30 34 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9175 30 35 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9176 31 36 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9177 34 37 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9178 35 38 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9179 35 39 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9180 37 40 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9181 37 41 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9182 38 42 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9183 40 43 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9184 41 44 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9185 8 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9186 18 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9187 28 31 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9188 38 40 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9189 30 45 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9190 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9191 7 46 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9192 1 3 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9193 10 47 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9194 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9195 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9196 Acarbose
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9197
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9198 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9199 C25H43NO18
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9200
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9201 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9202 645.60
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9203
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9204 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9205 645.2480
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9206
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9207 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9208 44
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9209
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9210 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9211 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9212
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9213 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9214 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9215
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9216 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9217 558.20
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9218
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9219 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9220 9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9221
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9222 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9223 14
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9224
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9225 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9226 19
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9227
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9228 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9229 -2.27
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9230
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9231 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9232 148.93
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9233
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9234 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9235 327.38
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9236
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9237 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9238 0.92
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9239
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9240 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9241 23
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9242
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9243 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9244 51
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9245
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9246 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9247 Filipin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9248 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9249
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9250 46 46 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9251 0.0625 1.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9252 0.7770 1.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9253 1.4914 1.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9254 0.7770 2.7062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9255 2.2059 1.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9256 2.9204 1.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9257 2.9204 0.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9258 3.6349 0.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9259 3.6349 -0.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9260 4.3493 -1.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9261 4.3493 -1.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9262 5.0638 -2.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9263 5.0638 -3.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9264 3.6349 -2.2438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9265 4.3493 -3.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9266 3.6349 -3.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9267 2.9204 -3.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9268 2.2059 -3.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9269 1.4914 -3.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9270 0.7770 -3.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9271 0.0625 -3.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9272 -0.6520 -3.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9273 -1.3664 -3.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9274 -2.0809 -3.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9275 -1.3664 -4.3063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9276 -2.0809 -2.2438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9277 -2.7954 -3.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9278 -1.3664 -1.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9279 -1.3664 -1.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9280 -0.6520 -0.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9281 -0.6520 0.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9282 0.0625 0.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9283 -0.6520 -2.2438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9284 0.0625 -1.0063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9285 0.7770 0.2312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9286 2.2059 0.2312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9287 2.9204 -1.0063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9288 2.2059 2.7062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9289 -2.0809 -0.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9290 -2.7954 -1.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9291 -3.5099 -0.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9292 -4.2243 -1.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9293 -4.9388 -0.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9294 -5.6533 -1.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9295 -2.0809 0.2312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9296 5.7783 -1.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9297 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9298 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9299 2 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9300 3 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9301 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9302 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9303 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9304 8 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9305 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9306 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9307 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9308 12 13 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9309 11 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9310 13 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9311 15 16 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9312 16 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9313 17 18 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9314 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9315 19 20 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9316 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9317 21 22 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9318 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9319 23 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9320 23 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9321 24 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9322 24 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9323 26 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9324 28 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9325 29 30 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9326 30 31 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9327 31 32 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9328 32 1 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9329 28 33 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9330 30 34 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9331 32 35 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9332 7 36 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9333 9 37 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9334 5 38 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9335 29 39 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9336 39 40 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9337 40 41 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9338 41 42 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9339 42 43 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9340 43 44 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9341 39 45 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9342 12 46 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9343 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9344 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9345 Filipin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9346
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9347 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9348 C35H58O11
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9349
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9350 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9351 654.83
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9352
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9353 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9354 654.3979
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9355
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9356 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9357 46
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9358
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9359 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9360 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9361
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9362 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9363 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9364
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9365 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9366 682.55
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9367
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9368 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9369 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9370
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9371 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9372 9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9373
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9374 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9375 11
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9376
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9377 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9378 4.75
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9379
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9380 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9381 180.39
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9382
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9383 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9384 210.44
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9385
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9386 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9387 0.69
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9388
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9389 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9390 24
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9391
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9392 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9393 44
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9394
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9395 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9396 Dihydrocodeine
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9397 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9398
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9399 22 26 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9400 -2.0652 2.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9401 -1.2718 2.0247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9402 -0.8342 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9403 -1.5307 0.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9404 -1.4820 0.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9405 -0.7376 -0.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9406 -0.5908 -1.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9407 0.2032 -1.5048 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9408 0.8073 -0.9574 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9409 1.6064 -1.1676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9410 2.1883 -0.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9411 1.9653 0.2185 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9412 2.5354 0.8094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9413 1.1666 0.4294 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9414 0.7276 1.1443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9415 -0.0887 0.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9416 -0.0887 0.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9417 0.6175 -0.1683 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9418 -0.2664 -0.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9419 -0.8667 -0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9420 -0.5902 -1.5799 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9421 -1.4045 -1.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9422 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9423 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9424 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9425 4 5 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9426 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9427 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9428 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9429 8 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9430 9 10 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9431 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9432 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9433 12 13 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9434 12 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9435 14 15 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9436 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9437 3 16 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9438 16 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9439 6 17 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9440 18 17 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9441 9 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9442 14 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9443 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9444 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9445 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9446 8 21 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9447 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9448 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9449 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9450 Dihydrocodeine
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9451
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9452 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9453 C18H23NO3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9454
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9455 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9456 301.38
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9457
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9458 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9459 301.1678
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9460
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9461 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9462 22
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9463
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9464 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9465 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9466
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9467 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9468 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9469
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9470 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9471 276.71
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9472
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9473 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9474 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9475
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9476 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9477 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9478
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9479 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9480 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9481
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9482 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9483 2.87
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9484
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9485 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9486 84.58
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9487
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9488 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9489 44.00
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9490
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9491 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9492 0.67
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9493
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9494 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9495 12
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9496
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9497 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9498 62
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9499
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9500 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9501 Fubrogonium
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9502 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9503
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9504 19 19 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9505 -2.2950 -1.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9506 -1.9228 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9507 -2.3742 -0.1278 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9508 -2.8257 0.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9509 -3.0647 -0.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9510 -3.8010 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9511 -1.6837 0.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9512 -0.9475 -0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9513 -0.2570 0.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9514 -0.3027 1.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9515 0.4793 0.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9516 1.1698 0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9517 1.1241 1.3057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9518 1.9060 0.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9519 2.0376 -0.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9520 2.8528 -0.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9521 3.2251 -0.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9522 4.0395 0.0365 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9523 2.6399 0.4865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9524 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9525 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9526 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9527 3 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9528 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9529 3 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9530 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9531 8 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9532 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9533 9 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9534 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9535 12 13 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9536 12 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9537 14 15 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9538 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9539 16 17 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9540 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9541 17 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9542 14 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9543 M CHG 1 3 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9544 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9545 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9546 Fubrogonium
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9547
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9548 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9549 C14H23BrNO3+
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9550
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9551 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9552 333.24
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9553
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9554 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9555 332.0861
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9556
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9557 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9558 19
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9559
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9560 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9561 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9562
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9563 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9564 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9565
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9566 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9567 277.55
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9568
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9569 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9570 8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9571
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9572 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9573 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9574
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9575 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9576 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9577
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9578 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9579 4.60
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9580
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9581 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9582 80.02
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9583
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9584 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9585 39.44
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9586
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9587 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9588 0.64
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9589
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9590 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9591 9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9592
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9593 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9594 57
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9595
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9596 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9597 Dimethisterone
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9598 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9599
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9600 25 28 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9601 3.1171 -2.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9602 2.6416 -2.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9603 2.1662 -1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9604 1.6908 -0.9599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9605 1.7025 -1.7848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9606 2.1757 -0.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9607 1.6908 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9608 0.9062 0.1200 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9609 0.1917 0.5325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9610 0.1917 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9611 -0.5228 1.7700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9612 -0.5228 2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9613 -1.2373 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9614 -1.9517 1.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9615 -2.6662 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9616 -3.3807 1.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9617 -2.6662 0.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9618 -1.9517 0.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9619 -1.2373 0.5325 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9620 -1.2373 -0.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9621 -0.5228 0.1200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9622 -0.5228 -0.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9623 0.1917 -1.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9624 0.9062 -0.7050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9625 0.8474 -1.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9626 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9627 2 3 3 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9628 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9629 4 5 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9630 4 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9631 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9632 8 7 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9633 8 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9634 9 10 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9635 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9636 11 12 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9637 11 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9638 13 14 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9639 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9640 15 16 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9641 15 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9642 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9643 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9644 13 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9645 19 20 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9646 19 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9647 9 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9648 21 22 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9649 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9650 23 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9651 4 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9652 8 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9653 24 25 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9654 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9655 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9656 Dimethisterone
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9657
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9658 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9659 C23H32O2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9660
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9661 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9662 340.50
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9663
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9664 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9665 340.2402
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9666
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9667 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9668 25
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9669
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9670 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9671 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9672
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9673 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9674 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9675
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9676 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9677 364.04
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9678
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9679 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9680 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9681
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9682 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9683 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9684
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9685 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9686 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9687
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9688 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9689 4.81
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9690
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9691 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9692 100.17
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9693
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9694 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9695 37.30
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9696
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9697 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9698 0.78
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9699
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9700 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9701 18
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9702
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9703 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9704 42
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9705
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9706 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9707 Gefarnate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9708 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9709
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9710 29 28 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9711 -1.6695 0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9712 -0.9347 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9713 -2.3849 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9714 -1.6733 0.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9715 -0.2193 0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9716 -3.1120 0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9717 0.4924 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9718 -3.8313 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9719 1.2233 0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9720 -3.8313 -1.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9721 1.9426 -0.3578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9722 1.2233 0.7001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9723 -4.5621 -1.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9724 -3.2504 -1.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9725 2.6696 0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9726 -5.2892 -1.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9727 3.4005 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9728 -5.2892 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9729 4.1120 0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9730 -5.9970 0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9731 4.8429 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9732 4.1120 0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9733 -5.9970 0.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9734 -6.7008 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9735 5.5814 0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9736 5.5814 0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9737 6.2854 1.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9738 6.2854 2.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9739 6.9932 0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9740 1 2 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9741 1 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9742 1 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9743 2 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9744 3 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9745 5 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9746 6 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9747 7 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9748 8 10 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9749 9 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9750 9 12 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9751 10 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9752 10 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9753 11 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9754 13 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9755 15 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9756 16 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9757 17 19 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9758 18 20 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9759 19 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9760 19 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9761 20 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9762 20 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9763 21 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9764 25 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9765 26 27 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9766 27 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9767 27 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9768 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9769 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9770 Gefarnate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9771
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9772 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9773 C27H44O2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9774
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9775 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9776 400.64
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9777
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9778 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9779 400.3341
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9780
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9781 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9782 29
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9783
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9784 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9785 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9786
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9787 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9788 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9789
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9790 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9791 477.40
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9792
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9793 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9794 15
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9795
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9796 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9797 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9798
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9799 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9800 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9801
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9802 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9803 8.71
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9804
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9805 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9806 128.52
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9807
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9808 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9809 26.30
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9810
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9811 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9812 0.59
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9813
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9814 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9815 16
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9816
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9817 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9818 29
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9819
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9820 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9821 Bremazocine
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9822 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9823
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9824 23 26 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9825 -1.4424 1.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9826 -0.5903 1.4020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9827 -2.1317 1.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9828 -1.7908 2.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9829 -0.3717 0.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9830 -2.4013 0.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9831 -1.8011 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9832 -0.9769 0.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9833 -2.8921 1.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9834 -2.0146 0.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9835 -1.4313 -0.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9836 0.0398 1.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9837 0.8161 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9838 0.4036 0.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9839 1.2285 0.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9840 1.5305 2.0675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9841 -3.7412 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9842 -4.1616 0.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9843 -3.7571 -0.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9844 -2.9321 -0.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9845 -4.1775 -0.7727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9846 -2.5053 3.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9847 -1.3783 3.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9848 1 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9849 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9850 1 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9851 2 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9852 4 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9853 5 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9854 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9855 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9856 3 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9857 7 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9858 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9859 2 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9860 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9861 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9862 15 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9863 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9864 13 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9865 9 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9866 9 6 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9867 20 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9868 17 18 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9869 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9870 19 20 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9871 19 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9872 4 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9873 4 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9874 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9875 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9876 Bremazocine
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9877
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9878 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9879 C20H29NO2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9880
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9881 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9882 315.45
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9883
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9884 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9885 315.2198
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9886
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9887 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9888 23
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9889
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9890 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9891 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9892
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9893 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9894 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9895
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9896 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9897 314.88
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9898
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9899 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9900 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9901
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9902 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9903 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9904
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9905 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9906 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9907
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9908 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9909 4.36
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9910
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9911 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9912 93.73
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9913
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9914 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9915 43.70
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9916
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9917 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9918 0.70
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9919
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9920 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9921 14
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9922
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9923 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9924 60
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9925
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9926 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9927 Estrone sulfate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9928 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9929
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9930 27 30 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9931 1.2465 -0.1480 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9932 0.5350 0.2533 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9933 1.9637 0.2533 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9934 1.2465 -0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9935 -0.1822 -0.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9936 0.5350 1.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9937 1.9637 1.0786 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9938 2.7492 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9939 0.5350 -1.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9940 -0.1822 -0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9941 -0.8823 0.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9942 1.2465 1.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9943 2.7492 1.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9944 1.9751 1.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9945 3.2359 0.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9946 -0.8823 -1.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9947 -1.6023 -0.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9948 3.1192 1.9808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9949 -1.6023 -0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9950 -2.3167 -1.3860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9951 -3.0282 -0.9733 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9952 -3.6657 -0.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9953 -3.6144 -1.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9954 -2.5613 -0.2989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9955 1.2408 0.6716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9956 0.5294 -0.5607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9957 1.9610 -0.5635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9958 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9959 1 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9960 1 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9961 2 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9962 2 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9963 3 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9964 3 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9965 4 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9966 5 10 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9967 5 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9968 6 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9969 7 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9970 7 14 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9971 8 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9972 10 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9973 11 17 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9974 13 18 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9975 16 19 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9976 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9977 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9978 21 22 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9979 21 23 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9980 21 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9981 7 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9982 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9983 13 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9984 17 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9985 1 25 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9986 2 26 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9987 3 27 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9988 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9989 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9990 Estrone sulfate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9991
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9992 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9993 C18H22O5S
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9994
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9995 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9996 350.43
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9997
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9998 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9999 350.1188
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10001 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10002 24
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10003
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10004 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10005 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10006
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10007 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10008 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10009
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10010 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10011 311.52
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10012
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10013 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10014 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10015
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10016 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10017 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10018
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10019 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10020 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10021
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10022 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10023 4.54
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10024
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10025 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10026 88.15
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10027
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10028 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10029 80.67
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10030
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10031 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10032 0.61
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10033
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10034 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10035 11
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10036
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10037 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10038 56
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10039
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10040 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10041 Ergocalciferol
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10042 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10043
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10044 31 33 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10045 -0.2352 0.9092 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10046 -0.2352 0.0843 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10047 0.5494 1.1642 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10048 -0.9514 1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10049 -0.4528 1.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10050 -0.9478 -0.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10051 0.8571 1.9334 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10052 -1.6744 0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10053 -0.9338 -1.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10054 -1.6640 0.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10055 1.6725 2.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10056 0.3408 2.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10057 -1.6534 -1.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10058 2.1830 1.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10059 -1.6534 -2.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10060 2.9991 1.5416 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10061 -0.9407 -2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10062 -2.3660 -2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10063 3.5154 0.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10064 3.2912 2.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10065 -0.9407 -3.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10066 -0.2281 -2.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10067 -2.3660 -3.6334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10068 3.2188 0.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10069 4.3303 1.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10070 -1.6534 -4.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10071 -3.0716 -4.0547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10072 -0.0878 -0.7478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10073 1.3727 1.0767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10074 0.5494 -0.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10075 1.0343 0.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10076 1 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10077 1 5 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10078 2 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10079 3 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10080 4 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10081 6 9 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10082 6 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10083 7 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10084 7 12 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10085 9 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10086 11 14 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10087 13 15 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10088 14 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10089 15 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10090 15 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10091 16 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10092 16 20 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10093 17 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10094 17 22 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10095 18 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10096 19 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10097 19 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10098 21 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10099 23 27 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10100 8 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10101 23 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10102 2 28 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10103 3 29 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10104 2 30 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10105 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10106 3 1 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10107 30 31 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10108 3 31 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10109 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10110 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10111 Ergocalciferol
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10112
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10113 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10114 C28H44O
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10115
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10116 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10117 396.65
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10118
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10119 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10120 396.3392
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10121
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10122 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10123 29
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10124
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10125 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10126 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10127
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10128 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10129 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10130
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10131 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10132 454.11
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10133
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10134 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10135 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10136
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10137 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10138 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10139
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10140 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10141 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10142
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10143 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10144 7.93
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10145
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10146 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10147 126.15
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10148
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10149 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10150 20.23
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10151
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10152 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10153 0.71
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10154
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10155 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10156 20
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10157
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10158 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10159 39
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10160
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10161 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10162 Sitosterol alpha1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10163 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10164
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10165 31 34 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10166 4.4039 -1.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10167 3.5969 -1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10168 3.0449 -2.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10169 2.2379 -2.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10170 1.9830 -1.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10171 1.1760 -1.1211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10172 0.6239 -1.7342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10173 0.9210 -0.3365 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10174 1.4060 0.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10175 0.9210 0.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10176 0.1364 0.7434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10177 -0.5780 1.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10178 -0.5780 1.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10179 -1.2925 2.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10180 -2.0070 1.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10181 -2.7215 2.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10182 -2.7215 3.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10183 -3.4359 1.9809 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10184 -4.1504 2.3934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10185 -3.4359 1.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10186 -2.7215 0.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10187 -2.0070 1.1559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10188 -2.0070 0.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10189 -1.2925 0.7434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10190 -1.2925 -0.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10191 -0.5780 -0.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10192 0.1364 -0.0816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10193 0.0777 -0.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10194 3.2998 -3.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10195 2.7478 -3.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10196 4.1068 -3.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10197 2 1 1 4 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10198 2 3 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10199 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10200 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10201 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10202 6 7 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10203 6 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10204 8 9 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10205 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10206 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10207 11 12 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10208 12 13 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10209 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10210 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10211 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10212 16 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10213 16 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10214 18 19 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10215 18 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10216 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10217 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10218 15 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10219 22 23 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10220 22 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10221 24 12 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10222 24 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10223 25 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10224 26 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10225 8 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10226 11 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10227 27 28 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10228 3 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10229 29 30 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10230 29 31 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10231 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10232 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10233 Sitosterol alpha1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10234
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10235 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10236 C30H50O
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10237
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10238 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10239 426.72
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10240
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10241 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10242 426.3862
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10243
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10244 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10245 31
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10246
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10247 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10248 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10249
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10250 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10251 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10252
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10253 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10254 481.63
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10255
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10256 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10257 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10258
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10259 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10260 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10261
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10262 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10263 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10264
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10265 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10266 8.48
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10267
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10268 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10269 133.25
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10270
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10271 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10272 20.23
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10273
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10274 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10275 0.87
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10276
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10277 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10278 26
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10279
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10280 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10281 40
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10282
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10283 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10284 Glucametacin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10285 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10286
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10287 36 38 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10288 4.1769 0.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10289 3.4624 -0.1531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10290 2.7479 0.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10291 2.7479 1.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10292 2.0335 1.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10293 1.3190 1.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10294 0.5344 1.3394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10295 0.2794 2.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10296 -0.5275 2.2955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10297 0.8315 2.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10298 1.6384 2.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10299 2.1905 3.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10300 1.9355 3.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10301 2.4876 4.5764 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10302 1.1286 4.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10303 0.5765 3.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10304 0.0494 0.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10305 -0.7756 0.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10306 0.5344 0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10307 0.2794 -0.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10308 -0.5275 -0.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10309 -1.0796 -0.3385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10310 -0.7825 -1.7363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10311 -1.5895 -1.9078 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10312 -2.1415 -1.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10313 -2.9485 -1.4662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10314 -1.8444 -2.6924 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10315 -1.2924 -3.3055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10316 -2.6514 -2.8639 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10317 -3.2034 -2.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10318 -2.9063 -3.6486 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10319 -2.3543 -4.2617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10320 -3.7133 -3.8201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10321 -3.9682 -4.6047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10322 1.3190 0.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10323 2.0335 -0.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10324 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10325 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10326 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10327 4 5 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10328 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10329 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10330 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10331 8 9 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10332 8 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10333 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10334 11 12 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10335 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10336 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10337 13 15 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10338 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10339 10 16 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10340 7 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10341 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10342 17 19 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10343 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10344 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10345 21 22 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10346 21 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10347 24 23 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10348 24 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10349 25 26 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10350 24 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10351 27 28 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10352 27 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10353 29 30 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10354 29 31 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10355 31 32 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10356 31 33 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10357 33 34 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10358 19 35 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10359 6 35 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10360 35 36 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10361 3 36 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10362 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10363 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10364 Glucametacin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10365
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10366 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10367 C25H27ClN2O8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10368
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10369 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10370 518.94
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10371
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10372 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10373 518.1456
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10374
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10375 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10376 36
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10377
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10378 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10379 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10380
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10381 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10382 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10383
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10384 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10385 452.41
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10386
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10387 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10388 10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10389
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10390 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10391 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10392
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10393 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10394 10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10395
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10396 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10397 2.03
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10398
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10399 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10400 133.75
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10401
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10402 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10403 158.32
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10404
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10405 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10406 0.32
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10407
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10408 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10409 8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10410
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10411 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10412 73
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10413
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10414 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10415 Gadoteric acid
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10416 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10417
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10418 28 28 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10419 2.6400 -0.8449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10420 2.4165 -1.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10421 2.9586 -2.2609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10422 1.6084 -1.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10423 0.9675 -1.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10424 1.3839 -0.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10425 1.3883 0.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10426 0.9796 0.9679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10427 1.6117 1.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10428 2.4189 1.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10429 2.6403 0.5329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10430 2.9595 1.9509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10431 0.2674 1.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10432 -0.5576 1.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10433 -1.2743 0.9800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10434 -1.8071 1.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10435 -1.6385 2.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10436 -0.8440 2.6397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10437 -2.2611 2.9588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10438 -1.6906 0.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10439 -1.6950 -0.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10440 -1.2864 -1.2739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10441 -1.9179 -1.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10442 -2.7262 -1.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10443 -2.9500 -0.8451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10444 -3.2687 -2.2607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10445 -0.5741 -1.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10446 0.2509 -1.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10447 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10448 2 3 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10449 2 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10450 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10451 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10452 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10453 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10454 8 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10455 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10456 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10457 10 12 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10458 8 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10459 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10460 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10461 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10462 16 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10463 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10464 17 19 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10465 15 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10466 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10467 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10468 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10469 23 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10470 24 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10471 24 26 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10472 22 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10473 27 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10474 5 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10475 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10476 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10477 Gadoteric acid
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10478
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10479 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10480 C16H28N4O8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10481
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10482 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10483 404.42
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10484
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10485 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10486 404.1907
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10487
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10488 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10489 28
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10490
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10491 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10492 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10493
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10494 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10495 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10496
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10497 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10498 376.76
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10499
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10500 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10501 8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10502
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10503 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10504 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10505
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10506 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10507 12
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10508
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10509 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10510 0.96
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10511
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10512 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10513 102.18
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10514
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10515 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10516 162.16
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10517
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10518 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10519 0.75
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10520
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10521 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10522 12
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10523
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10524 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10525 41
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10526
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10527 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10528 Triclobisonium
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10529 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10530
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10531 38 39 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10532 4.4544 -0.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10533 3.7399 -0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10534 3.7399 0.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10535 4.4544 1.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10536 4.4544 1.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10537 5.1688 2.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10538 5.8833 1.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10539 5.1688 3.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10540 4.4544 3.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10541 3.7399 3.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10542 3.7399 2.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10543 3.1792 1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10544 2.9354 2.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10545 3.0254 -0.5782 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10546 3.4379 -1.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10547 2.6129 0.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10548 2.3110 -0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10549 1.5965 -0.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10550 0.8820 -0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10551 0.1675 -0.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10552 -0.5469 -0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10553 -1.2614 -0.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10554 -1.9759 -0.9907 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10555 -1.5634 -1.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10556 -2.3884 -0.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10557 -2.6903 -1.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10558 -2.6903 -2.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10559 -3.4048 -0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10560 -4.1193 -1.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10561 -4.8338 -0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10562 -4.8338 -0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10563 -4.1193 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10564 -5.5482 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10565 -6.2627 -0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10566 -6.2627 -0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10567 -5.5482 -1.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10568 -5.3044 -2.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10569 -5.7920 -2.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10570 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10571 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10572 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10573 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10574 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10575 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10576 6 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10577 8 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10578 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10579 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10580 5 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10581 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10582 11 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10583 2 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10584 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10585 14 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10586 14 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10587 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10588 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10589 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10590 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10591 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10592 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10593 23 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10594 23 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10595 23 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10596 26 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10597 26 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10598 28 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10599 29 30 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10600 30 31 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10601 31 32 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10602 31 33 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10603 33 34 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10604 34 35 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10605 35 36 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10606 30 36 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10607 36 37 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10608 36 38 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10609 M CHG 2 14 1 23 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10610 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10611 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10612 Triclobisonium
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10613
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10614 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10615 C36H74N2+2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10616
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10617 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10618 534.99
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10619
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10620 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10621 534.5852
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10622
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10623 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10624 38
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10625
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10626 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10627 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10628
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10629 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10630 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10631
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10632 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10633 631.28
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10634
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10635 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10636 15
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10637
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10638 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10639 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10640
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10641 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10642 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10643
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10644 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10645 11.10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10646
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10647 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10648 172.39
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10649
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10650 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10651 0.00
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10652
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10653 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10654 1.00
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10655
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10656 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10657 36
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10658
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10659 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10660 34
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10661
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10662 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10663 Ximelagatran
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10664 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10665
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10666 36 38 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10667 -5.9062 1.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10668 -5.1918 2.1938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10669 -6.6207 2.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10670 -4.4773 1.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10671 -3.7628 2.1938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10672 -4.4773 0.9563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10673 -2.9378 3.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10674 -3.7628 3.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10675 -2.9378 2.1938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10676 -2.2250 1.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10677 -1.5089 2.1881 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10678 -0.7961 1.7728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10679 -0.0800 2.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10680 0.6329 1.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10681 1.3490 2.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10682 2.0618 1.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10683 2.7779 2.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10684 -2.2283 0.9534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10685 0.6296 0.9421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10686 -1.0616 2.8813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10687 -1.9062 2.9111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10688 0.1318 3.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10689 -0.3221 4.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10690 -1.1457 4.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10691 -1.5154 3.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10692 -0.2380 2.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10693 -8.0673 2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10694 -8.0493 2.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10695 -7.3261 1.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10696 -6.6387 3.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10697 -7.3619 3.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10698 -8.7905 3.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10699 -8.8085 4.2092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10700 -9.4959 2.9565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10701 -9.5317 4.6061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10702 -3.7628 1.3688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10703 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10704 1 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10705 2 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10706 4 5 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10707 4 6 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10708 8 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10709 5 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10710 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10711 9 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10712 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10713 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10714 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10715 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10716 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10717 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10718 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10719 16 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10720 10 18 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10721 14 19 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10722 11 20 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10723 11 21 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10724 25 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10725 20 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10726 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10727 23 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10728 24 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10729 26 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10730 29 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10731 3 30 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10732 27 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10733 28 29 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10734 30 31 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10735 27 31 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10736 27 32 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10737 32 33 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10738 32 34 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10739 33 35 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10740 5 36 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10741 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10742 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10743 Ximelagatran
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10744
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10745 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10746 C24H35N5O5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10747
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10748 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10749 473.57
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10750
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10751 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10752 473.2638
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10753
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10754 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10755 34
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10756
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10757 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10758 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10759
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10760 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10761 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10762
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10763 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10764 456.25
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10765
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10766 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10767 11
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10768
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10769 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10770 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10771
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10772 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10773 10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10774
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10775 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10776 2.70
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10777
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10778 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10779 128.27
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10780
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10781 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10782 146.35
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10783
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10784 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10785 0.58
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10786
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10787 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10788 14
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10789
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10790 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10791 71
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10792
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10793 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10794 Loranil
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10795 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10796
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10797 27 29 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10798 2.9637 -1.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10799 2.2493 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10800 1.5348 -1.8639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10801 0.8203 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10802 0.8203 -0.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10803 0.1058 -0.2139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10804 0.1058 0.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10805 0.8203 1.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10806 0.8203 1.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10807 0.1058 2.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10808 0.1058 3.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10809 -0.6086 1.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10810 -1.3231 2.2611 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10811 -2.0376 1.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10812 -2.7520 2.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10813 -3.4665 1.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10814 -3.4665 1.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10815 -2.7520 0.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10816 -2.0376 1.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10817 -1.3231 0.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10818 -1.3231 -0.2139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10819 -0.6086 1.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10820 1.5348 -2.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10821 2.2493 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10822 2.6618 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10823 1.8368 -3.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10824 2.9637 -3.5139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10825 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10826 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10827 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10828 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10829 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10830 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10831 7 8 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10832 8 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10833 9 10 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10834 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10835 10 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10836 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10837 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10838 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10839 15 16 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10840 16 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10841 17 18 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10842 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10843 14 19 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10844 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10845 20 21 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10846 20 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10847 7 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10848 12 22 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10849 3 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10850 23 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10851 24 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10852 24 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10853 24 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10854 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10855 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10856 Loranil
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10857
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10858 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10859 C22H28N2O2S
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10860
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10861 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10862 384.53
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10863
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10864 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10865 384.1871
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10866
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10867 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10868 27
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10869
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10870 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10871 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10872
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10873 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10874 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10875
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10876 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10877 358.99
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10878
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10879 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10880 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10881
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10882 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10883 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10884
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10885 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10886 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10887
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10888 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10889 6.55
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10890
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10891 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10892 119.82
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10893
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10894 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10895 52.57
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10896
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10897 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10898 0.41
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10899
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10900 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10901 9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10902
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10903 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10904 70
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10905
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10906 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10907 Ponfibrate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10908 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10909
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10910 24 26 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10911 2.4595 -0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10912 2.4600 0.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10913 1.7453 0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10914 1.0310 0.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10915 1.0310 -0.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10916 1.7447 -0.7918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10917 3.1470 -0.8344 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10918 0.4482 1.0282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10919 0.4491 -0.9628 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10920 -0.9612 0.4451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10921 -0.3784 1.0286 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10922 -0.3474 1.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10923 0.3705 2.2636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10924 -1.0997 2.1892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10925 -1.8961 1.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10926 -2.6159 2.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10927 -0.3761 -0.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10928 -0.9603 -0.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10929 -1.7567 -0.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10930 -1.9698 -1.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10931 -1.3861 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10932 -0.5893 -1.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10933 -1.3424 -2.7976 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10934 0.7931 -1.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10935 8 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10936 5 6 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10937 11 12 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10938 6 1 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10939 12 13 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10940 1 2 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10941 12 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10942 1 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10943 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10944 3 4 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10945 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10946 4 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10947 17 18 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10948 5 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10949 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10950 9 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10951 19 20 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10952 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10953 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10954 18 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10955 21 22 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10956 22 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10957 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10958 21 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10959 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10960 9 24 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10961 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10962 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10963 Ponfibrate
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10964
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10965 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10966 C18H16Cl2O4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10967
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10968 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10969 367.22
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10970
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10971 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10972 366.0426
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10973
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10974 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10975 24
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10976
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10977 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10978 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10979
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10980 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10981 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10982
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10983 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10984 308.18
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10985
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10986 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10987 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10988
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10989 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10990 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10991
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10992 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10993 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10994
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10995 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10996 5.38
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10997
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10998 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10999 93.10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11001 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11002 48.90
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11003
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11004 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11005 0.28
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11006
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11007 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11008 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11009
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11010 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11011 45
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11012
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11013 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11014 Ingliforib
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11015 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11016
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11017 34 37 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11018 2.3314 -8.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11019 1.5762 -8.4045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11020 2.2416 -9.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11021 1.4361 -9.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11022 1.0245 -9.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11023 1.0222 -10.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11024 0.1990 -9.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11025 0.1967 -10.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11026 -0.2148 -9.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11027 -0.2148 -11.1584 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11028 3.0468 -8.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11029 3.7603 -8.7440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11030 3.0486 -7.5049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11031 4.4757 -8.3331 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11032 5.1893 -8.7472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11033 4.0642 -7.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11034 4.4776 -6.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11035 4.6627 -5.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11036 4.1611 -6.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11037 5.2956 -7.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11038 5.7972 -6.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11039 5.4807 -5.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11040 5.9047 -8.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11041 5.9065 -7.5113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11042 6.6182 -8.7503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11043 4.8882 -7.6186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11044 7.3370 -8.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11045 6.7813 -9.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11046 7.6008 -9.6538 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11047 7.9442 -8.9037 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11048 8.0058 -10.3726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11049 8.7530 -8.7407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11050 4.7768 -9.4616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11051 5.6018 -9.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11052 2 1 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11053 3 1 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11054 4 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11055 5 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11056 6 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11057 7 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11058 8 6 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11059 9 7 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11060 10 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11061 5 4 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11062 9 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11063 1 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11064 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11065 11 13 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11066 12 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11067 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11068 14 16 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11069 16 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11070 19 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11071 17 20 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11072 18 19 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11073 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11074 21 22 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11075 18 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11076 15 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11077 23 24 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11078 23 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11079 14 26 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11080 27 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11081 25 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11082 28 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11083 29 30 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11084 27 30 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11085 29 31 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11086 30 32 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11087 15 33 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11088 15 34 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11089 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11090 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11091 Ingliforib
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11092
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11093 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11094 C23H24ClN3O5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11095
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11096 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11097 457.91
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11098
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11099 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11100 457.1404
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11101
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11102 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11103 32
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11104
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11105 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11106 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11107
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11108 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11109 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11110
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11111 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11112 392.72
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11113
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11114 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11115 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11116
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11117 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11118 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11119
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11120 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11121 8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11122
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11123 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11124 2.65
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11125
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11126 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11127 122.27
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11128
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11129 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11130 125.89
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11131
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11132 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11133 0.30
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11134
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11135 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11136 7
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11137
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11138 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11139 65
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11140
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11141 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11142 Amprenavir
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11143 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11144
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11145 35 37 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11146 3.8844 -6.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11147 3.8824 -6.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11148 4.5969 -7.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11149 5.3115 -6.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11150 5.3070 -6.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11151 4.5919 -5.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11152 -0.5042 -2.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11153 0.3208 -2.4459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11154 0.5776 -1.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11155 -0.0917 -1.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11156 -0.7567 -1.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11157 1.0292 -2.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11158 1.7417 -2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11159 2.4542 -2.8542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11160 3.1667 -2.4417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11161 3.8792 -2.8500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11162 4.5917 -2.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11163 1.7399 -1.6208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11164 3.1649 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11165 3.8784 -1.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11166 4.5915 -1.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11167 5.3045 -1.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11168 5.3032 -0.3753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11169 4.5828 0.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11170 3.8726 -0.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11171 3.8810 -3.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11172 4.5964 -4.0859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11173 4.5982 -4.9109 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11174 5.3099 -3.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11175 6.0253 -4.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11176 6.7389 -3.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11177 3.7708 -4.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11178 5.4208 -4.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11179 6.0271 -4.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11180 4.5983 -8.2078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11181 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11182 13 18 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11183 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11184 15 19 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11185 8 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11186 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11187 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11188 20 21 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11189 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11190 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11191 11 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11192 22 23 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11193 5 6 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11194 23 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11195 8 12 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11196 24 25 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11197 25 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11198 6 1 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11199 16 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11200 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11201 26 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11202 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11203 27 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11204 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11205 27 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11206 1 2 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11207 29 30 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11208 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11209 30 31 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11210 3 4 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11211 28 32 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11212 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11213 28 33 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11214 28 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11215 30 34 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11216 16 17 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11217 3 35 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11218 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11219 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11220 Amprenavir
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11221
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11222 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11223 C25H35N3O6S
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11224
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11225 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11226 505.63
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11227
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11228 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11229 505.2247
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11230
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11231 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11232 35
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11233
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11234 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11235 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11236
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11237 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11238 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11239
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11240 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11241 467.95
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11242
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11243 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11244 12
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11245
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11246 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11247 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11248
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11249 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11250 9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11251
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11252 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11253 5.48
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11254
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11255 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11256 136.77
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11257
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11258 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11259 133.26
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11260
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11261 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11262 0.48
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11263
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11264 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11265 12
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11266
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11267 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11268 89
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11269
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11270 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11271 Taltirelin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11272 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11273
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11274 29 31 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11275 -2.7500 -1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11276 -3.4645 -2.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11277 -3.4645 -2.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11278 -2.7500 -3.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11279 -2.0355 -2.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11280 -2.0355 -2.0562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11281 -4.1789 -3.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11282 -2.7500 -4.1188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11283 -4.1789 -1.6437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11284 -1.3211 -1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11285 -1.3211 -0.8187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11286 -0.6066 -2.0562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11287 0.1079 -1.6438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11288 0.1079 -0.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11289 0.8223 -2.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11290 0.8224 -0.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11291 0.8223 -2.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11292 1.5368 -1.6438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11293 0.1549 -3.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11294 0.4098 -4.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11295 1.2348 -4.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11296 1.4898 -3.3662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11297 2.2744 -3.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11298 2.4459 -2.3043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11299 2.8875 -3.6633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11300 1.6054 0.6748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11301 0.8211 0.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11302 1.6074 -0.6600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11303 2.0913 0.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11304 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11305 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11306 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11307 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11308 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11309 1 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11310 3 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11311 4 8 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11312 2 9 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11313 6 10 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11314 10 11 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11315 10 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11316 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11317 13 14 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11318 13 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11319 14 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11320 15 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11321 15 18 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11322 17 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11323 17 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11324 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11325 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11326 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11327 22 23 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11328 23 24 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11329 23 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11330 27 16 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11331 16 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11332 26 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11333 28 29 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11334 26 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11335 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11336 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11337 Taltirelin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11338
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11339 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11340 C17H23N7O5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11341
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11342 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11343 405.41
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11344
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11345 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11346 405.1761
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11347
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11348 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11349 29
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11350
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11351 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11352 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11353
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11354 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11355 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11356
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11357 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11358 357.15
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11359
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11360 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11361 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11362
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11363 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11364 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11365
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11366 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11367 12
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11368
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11369 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11370 -1.16
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11371
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11372 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11373 99.82
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11374
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11375 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11376 170.59
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11377
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11378 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11379 0.53
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11380
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11381 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11382 9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11383
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11384 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11385 67
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11386
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11387 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11388 Clidinium
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11389 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11390
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11391 26 29 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11392 -0.7154 -0.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11393 -1.0030 0.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11394 -0.4939 1.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11395 -0.7963 1.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11396 -1.6157 2.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11397 -2.1279 1.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11398 -1.8209 0.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11399 -1.4662 -0.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11400 -2.1272 -0.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11401 -2.8824 -0.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11402 -2.9788 -1.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11403 -2.3211 -1.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11404 -1.5645 -1.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11405 -0.0030 -0.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11406 -0.3029 0.4628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11407 -0.0070 -1.4927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11408 0.7135 -0.2588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11409 1.4259 -0.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11410 2.2228 -0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11411 1.0134 -1.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11412 1.8103 -1.1757 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11413 3.0197 -0.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11414 2.6072 -1.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11415 1.8103 -0.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11416 2.2228 0.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11417 1.3978 -1.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11418 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11419 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11420 3 4 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11421 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11422 5 6 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11423 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11424 2 7 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11425 1 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11426 8 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11427 9 10 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11428 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11429 11 12 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11430 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11431 8 13 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11432 1 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11433 1 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11434 14 16 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11435 14 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11436 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11437 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11438 18 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11439 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11440 19 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11441 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11442 21 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11443 21 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11444 24 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11445 25 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11446 21 26 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11447 M CHG 1 21 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11448 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11449 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11450 Clidinium
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11451
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11452 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11453 C22H26NO3+
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11454
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11455 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11456 352.45
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11457
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11458 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11459 352.1913
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11460
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11461 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11462 26
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11463
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11464 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11465 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11466
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11467 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11468 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11469
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11470 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11471 334.33
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11472
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11473 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11474 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11475
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11476 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11477 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11478
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11479 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11480 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11481
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11482 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11483 3.85
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11484
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11485 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11486 101.25
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11487
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11488 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11489 46.53
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11490
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11491 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11492 0.41
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11493
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11494 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11495 9
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11496
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11497 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11498 61
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11499
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11500 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11501 Piroheptine
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11502 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11503
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11504 23 26 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11505 -1.1666 3.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11506 -1.3261 2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11507 -0.7048 1.8030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11508 0.0995 1.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11509 0.5227 1.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11510 -0.0201 0.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11511 -0.7787 0.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11512 -1.4870 0.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11513 0.1634 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11514 -0.4816 -0.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11515 -1.1960 -0.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11516 -1.9105 -0.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11517 -1.9105 -1.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11518 -1.1960 -1.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11519 -0.4816 -1.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11520 0.1634 -2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11521 0.9678 -1.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11522 1.3257 -1.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11523 2.1484 -1.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11524 2.6131 -0.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11525 2.2552 0.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11526 1.4325 0.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11527 0.9678 -0.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11528 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11529 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11530 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11531 4 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11532 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11533 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11534 3 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11535 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11536 6 9 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11537 9 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11538 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11539 11 12 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11540 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11541 13 14 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11542 14 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11543 10 15 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11544 15 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11545 16 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11546 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11547 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11548 19 20 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11549 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11550 21 22 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11551 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11552 9 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11553 18 23 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11554 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11555 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11556 Piroheptine
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11557
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11558 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11559 C22H25N
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11560
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11561 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11562 303.44
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11563
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11564 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11565 303.1987
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11566
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11567 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11568 23
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11569
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11570 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11571 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11572
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11573 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11574 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11575
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11576 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11577 310.44
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11578
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11579 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11580 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11581
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11582 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11583 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11584
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11585 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11586 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11587
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11588 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11589 5.56
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11590
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11591 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11592 99.13
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11593
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11594 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11595 3.24
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11596
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11597 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11598 0.36
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11599
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11600 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11601 8
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11602
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11603 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11604 44
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11605
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11606 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11607 Carubicin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11608 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11609
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11610 37 41 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11611 4.7622 -2.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11612 4.7637 -2.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11613 5.4844 -3.3767 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11614 4.0663 -3.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11615 4.0693 -1.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11616 5.4874 -1.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11617 6.2043 -2.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11618 5.4829 -4.2037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11619 3.3519 -2.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11620 4.0648 -4.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11621 3.3534 -2.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11622 4.0708 -0.8974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11623 6.2058 -2.1476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11624 6.2013 -4.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11625 2.6320 -3.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11626 2.6350 -1.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11627 6.6859 -1.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11628 6.7553 -2.6884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11629 6.9170 -4.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11630 6.1998 -5.4434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11631 1.9178 -2.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11632 2.6305 -4.1984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11633 1.9193 -2.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11634 2.6365 -0.8947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11635 7.3932 -2.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11636 6.6883 -0.8733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11637 7.6354 -4.6111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11638 6.9140 -5.8521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11639 1.2099 -3.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11640 1.2130 -1.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11641 7.6339 -5.4460 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11642 8.3512 -4.2089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11643 6.9125 -6.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11644 0.4917 -2.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11645 1.2084 -4.1959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11646 0.4932 -2.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11647 8.3482 -5.8548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11648 1 2 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11649 1 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11650 1 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11651 2 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11652 2 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11653 3 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11654 3 8 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11655 4 9 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11656 4 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11657 5 11 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11658 5 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11659 6 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11660 8 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11661 9 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11662 11 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11663 13 17 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11664 13 18 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11665 14 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11666 14 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11667 15 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11668 15 22 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11669 16 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11670 16 24 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11671 17 25 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11672 17 26 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11673 19 27 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11674 20 28 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11675 21 29 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11676 23 30 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11677 27 31 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11678 27 32 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11679 28 33 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11680 29 34 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11681 29 35 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11682 30 36 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11683 31 37 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11684 7 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11685 9 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11686 21 23 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11687 28 31 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11688 34 36 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11689 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11690 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11691 Carubicin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11692
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11693 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11694 C26H27NO10
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11695
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11696 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11697 513.49
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11698
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11699 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11700 513.1635
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11701
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11702 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11703 37
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11704
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11705 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11706 5
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11707
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11708 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11709 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11710
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11711 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11712 449.90
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11713
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11714 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11715 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11716
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11717 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11718 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11719
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11720 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11721 11
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11722
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11723 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11724 2.16
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11725
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11726 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11727 128.02
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11728
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11729 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11730 198.91
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11731
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11732 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11733 0.42
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11734
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11735 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11736 11
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11737
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11738 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11739 60
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11740
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11741 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11742 Norfloxacin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11743 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11744
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11745 23 25 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11746 1.8328 -1.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11747 1.1183 -1.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11748 1.1183 -0.5739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11749 1.8328 -0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11750 1.8328 0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11751 2.5472 1.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11752 2.5472 1.9011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11753 3.2617 0.6636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11754 1.1183 1.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11755 1.1183 1.9011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11756 0.4038 0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11757 -0.3106 1.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11758 -1.0251 0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11759 -1.7396 1.0761 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11760 -1.0251 -0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11761 -0.3106 -0.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11762 0.4038 -0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11763 -1.7396 -0.5739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11764 -2.4541 -0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11765 -3.1685 -0.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11766 -3.1685 -1.3989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11767 -2.4541 -1.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11768 -1.7396 -1.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11769 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11770 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11771 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11772 4 5 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11773 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11774 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11775 6 8 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11776 5 9 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11777 9 10 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11778 9 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11779 11 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11780 12 13 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11781 13 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11782 13 15 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11783 15 16 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11784 16 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11785 3 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11786 11 17 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11787 15 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11788 18 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11789 19 20 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11790 20 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11791 21 22 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11792 22 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11793 18 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11794 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11795 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11796 Norfloxacin
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11797
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11798 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11799 C16H18FN3O3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11800
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11801 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11802 319.33
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11803
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11804 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11805 319.1332
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11806
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11807 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11808 23
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11809
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11810 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11811 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11812
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11813 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11814 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11815
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11816 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11817 276.08
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11818
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11819 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11820 3
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11821
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11822 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11823 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11824
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11825 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11826 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11827
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11828 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11829 3.31
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11830
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11831 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11832 87.95
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11833
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11834 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11835 74.57
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11836
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11837 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11838 0.38
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11839
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11840 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11841 6
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11842
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11843 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11844 72
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11845
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11846 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11847 Tibolone
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11848 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11849
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11850 23 26 0 0 1 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11851 0.9258 -1.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11852 0.2113 -1.2510 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11853 -0.5032 -1.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11854 -1.2177 -1.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11855 -1.2177 -0.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11856 -1.9321 -0.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11857 -2.6466 -0.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11858 -2.6466 -1.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11859 -3.3611 -1.6635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11860 -1.9321 -1.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11861 -0.5032 -0.0135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11862 -0.5032 0.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11863 0.2113 1.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11864 0.9258 0.8115 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11865 0.8670 1.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11866 0.9258 -0.0135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11867 1.7104 -0.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11868 2.1953 0.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11869 1.7104 1.0664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11870 1.7221 1.8914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11871 2.1858 1.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11872 2.6612 2.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11873 0.2113 -0.4260 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11874 2 1 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11875 2 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11876 3 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11877 4 5 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11878 5 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11879 6 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11880 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11881 8 9 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11882 8 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11883 4 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11884 11 5 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11885 11 12 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11886 12 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11887 14 13 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11888 14 15 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11889 16 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11890 16 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11891 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11892 19 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11893 14 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11894 19 20 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11895 19 21 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11896 21 22 3 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11897 23 16 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11898 23 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11899 23 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11900 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11901 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11902 Tibolone
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11903
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11904 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11905 C21H28O2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11906
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11907 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11908 312.45
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11909
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11910 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11911 312.2089
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11912
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11913 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11914 23
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11915
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11916 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11917 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11918
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11919 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11920 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11921
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11922 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11923 329.44
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11924
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11925 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11926 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11927
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11928 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11929 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11930
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11931 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11932 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11933
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11934 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11935 4.17
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11936
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11937 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11938 91.00
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11939
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11940 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11941 37.30
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11942
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11943 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11944 0.76
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11945
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11946 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11947 16
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11948
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11949 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11950 42
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11951
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11952 $$$$
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11953 Clometerone
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11954 NPC 12051113412D
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11955
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11956 29 32 0 0 0 0 999 V2000
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11957 0.9191 0.8021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11958 0.9191 -0.0229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11959 1.7041 1.0533 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11960 0.2055 1.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11961 1.0105 1.6299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11962 0.2055 -0.4367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11963 1.7041 -0.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11964 2.1923 0.3883 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11965 1.9639 1.8411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11966 -0.5024 0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11967 -0.5024 -0.0229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11968 0.2055 -1.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11969 3.0201 0.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11970 1.4045 2.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11971 2.7717 2.0153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11972 -1.2160 -0.4367 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11973 -0.5024 -1.6785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11974 -1.2160 -1.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11975 -1.9382 -0.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11976 -1.2160 0.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11977 -0.5024 -2.5063 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11978 -1.9382 -1.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11979 -2.6546 -0.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11980 -2.6546 -1.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11981 -3.3684 -1.6785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11982 1.0019 -0.7164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11983 2.7803 1.0961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11984 -0.4795 -0.7164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11985 0.2055 0.3883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11986 1 2 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11987 1 3 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11988 1 4 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11989 1 5 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11990 2 6 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11991 2 7 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11992 3 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11993 3 9 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11994 4 10 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11995 6 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11996 6 12 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11997 8 13 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11998 9 14 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11999 9 15 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12000 11 16 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12001 12 17 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12002 16 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12003 16 19 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12004 16 20 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12005 17 21 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12006 18 22 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12007 19 23 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12008 22 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12009 24 25 2 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12010 7 8 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12011 10 11 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12012 17 18 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12013 23 24 1 0 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12014 2 26 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12015 3 27 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12016 11 28 1 6 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12017 6 29 1 1 0 0 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12018 M END
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12019 > <Name>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12020 Clometerone
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12021
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12022 > <MolecularFormula>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12023 C22H31ClO2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12024
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12025 > <MolecularWeight>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12026 362.93
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12027
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12028 > <ExactMass>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12029 362.2013
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12030
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12031 > <HeavyAtoms>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12032 25
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12033
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12034 > <Rings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12035 4
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12036
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12037 > <AromaticRings>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12038 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12039
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12040 > <MolecularVolume>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12041 364.59
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12042
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12043 > <RotatableBonds>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12044 1
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12045
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12046 > <HydrogenBondDonors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12047 0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12048
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12049 > <HydrogenBondAcceptors>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12050 2
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12051
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12052 > <SLogP>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12053 5.47
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12054
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12055 > <SMR>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12056 100.96
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12057
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12058 > <TPSA>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12059 34.14
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12060
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12061 > <Fsp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12062 0.82
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12063
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12064 > <Sp3Carbons>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12065 18
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12066
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12067 > <MolecularComplexity>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12068 38
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12069
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12070 $$$$