|
0
|
1 Elinogrel
|
|
|
2 NPC 12051113412D
|
|
|
3
|
|
|
4 34 37 0 0 0 0 999 V2000
|
|
|
5 5.1112 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6 5.1112 1.5200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7 4.3967 1.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8 3.6822 1.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9 2.9678 1.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10 2.2533 1.5200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11 1.5388 1.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12 0.8244 1.5200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
13 1.5388 0.2825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
14 0.8244 -0.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
15 0.1099 0.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
16 -0.6046 -0.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
17 -0.6046 -0.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
18 -1.3191 -1.3675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
19 -2.0335 -0.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
20 -2.0335 -0.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
21 -2.7480 -1.3675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
22 -3.4625 -0.9550 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
23 -3.8750 -1.6695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
24 -3.0500 -0.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
25 -4.1769 -0.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
26 -4.2632 0.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
27 -5.0701 0.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
28 -5.4826 -0.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
29 -6.3031 -0.3512 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
30 -4.9306 -0.8781 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
31 0.1099 -1.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
32 0.8244 -0.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
33 2.2533 -0.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
34 2.2533 -0.9550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
35 2.9678 0.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
36 3.6822 -0.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
37 4.3967 0.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
38 5.1112 -0.1300 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
39 1 2 1 0 0 0 0
|
|
|
40 2 3 1 0 0 0 0
|
|
|
41 3 4 1 0 0 0 0
|
|
|
42 4 5 2 0 0 0 0
|
|
|
43 5 6 1 0 0 0 0
|
|
|
44 6 7 1 0 0 0 0
|
|
|
45 7 8 2 0 0 0 0
|
|
|
46 7 9 1 0 0 0 0
|
|
|
47 9 10 1 0 0 0 0
|
|
|
48 10 11 1 0 0 0 0
|
|
|
49 11 12 2 0 0 0 0
|
|
|
50 12 13 1 0 0 0 0
|
|
|
51 13 14 1 0 0 0 0
|
|
|
52 14 15 1 0 0 0 0
|
|
|
53 15 16 2 0 0 0 0
|
|
|
54 15 17 1 0 0 0 0
|
|
|
55 17 18 1 0 0 0 0
|
|
|
56 18 19 2 0 0 0 0
|
|
|
57 18 20 2 0 0 0 0
|
|
|
58 18 21 1 0 0 0 0
|
|
|
59 21 22 2 0 0 0 0
|
|
|
60 22 23 1 0 0 0 0
|
|
|
61 23 24 2 0 0 0 0
|
|
|
62 24 25 1 0 0 0 0
|
|
|
63 24 26 1 0 0 0 0
|
|
|
64 21 26 1 0 0 0 0
|
|
|
65 13 27 2 0 0 0 0
|
|
|
66 27 28 1 0 0 0 0
|
|
|
67 10 28 2 0 0 0 0
|
|
|
68 9 29 1 0 0 0 0
|
|
|
69 29 30 2 0 0 0 0
|
|
|
70 29 31 1 0 0 0 0
|
|
|
71 5 31 1 0 0 0 0
|
|
|
72 31 32 2 0 0 0 0
|
|
|
73 32 33 1 0 0 0 0
|
|
|
74 3 33 2 0 0 0 0
|
|
|
75 33 34 1 0 0 0 0
|
|
|
76 M END
|
|
|
77 > <Name>
|
|
|
78 Elinogrel
|
|
|
79
|
|
|
80 > <MolecularFormula>
|
|
|
81 C20H15ClFN5O5S2
|
|
|
82
|
|
|
83 > <MolecularWeight>
|
|
|
84 523.95
|
|
|
85
|
|
|
86 > <ExactMass>
|
|
|
87 523.0187
|
|
|
88
|
|
|
89 > <HeavyAtoms>
|
|
|
90 34
|
|
|
91
|
|
|
92 > <Rings>
|
|
|
93 4
|
|
|
94
|
|
|
95 > <AromaticRings>
|
|
|
96 4
|
|
|
97
|
|
|
98 > <MolecularVolume>
|
|
|
99 389.73
|
|
|
100
|
|
|
101 > <RotatableBonds>
|
|
|
102 6
|
|
|
103
|
|
|
104 > <HydrogenBondDonors>
|
|
|
105 4
|
|
|
106
|
|
|
107 > <HydrogenBondAcceptors>
|
|
|
108 10
|
|
|
109
|
|
|
110 > <SLogP>
|
|
|
111 5.81
|
|
|
112
|
|
|
113 > <SMR>
|
|
|
114 128.53
|
|
|
115
|
|
|
116 > <TPSA>
|
|
|
117 142.16
|
|
|
118
|
|
|
119 > <Fsp3Carbons>
|
|
|
120 0.05
|
|
|
121
|
|
|
122 > <Sp3Carbons>
|
|
|
123 1
|
|
|
124
|
|
|
125 > <MolecularComplexity>
|
|
|
126 86
|
|
|
127
|
|
|
128 > <PathLengthFingerprints>
|
|
|
129 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;283;NumericalValues;IDsAndValuesString;C Cl F N O S C:C C:N C:S C=O CCl CF CN CS NS O=S C:C:C C:C:N C:C:S C:C=O C:CCl C:CF C:CN C:CS C:N:C C:NC C:S:C CNC CNS CS=O CSN ClC:S N:C:N N:C=O NC=O NCN NS=O O=S=O S:CS C:C:C:C C:C:C:N C:C:C:S C:C:C=O C:C:CCl C:C:CF C:C:CN C:C:CS C:C:N:C C:C:NC C:C:S:C C:CN:C C:CNC C:CS=O C:CSN C:N:C:N C:N:C=O C:S:CCl C:S:CS CN:C:N CN:C=O CNC=O CNCN CNS=O CNSC FC:CN NCNS NSC:S O=CNS O=SC:S C:C:C:C:C C:C:C:C:N C:C:C:C:S C:C:C:C=O C:C:C:CCl C:C:C:CF C:C:C:CN C:C:C:CS C:C:C:N:C C:C:C:NC C:C:CN:C C:C:CNC C:C:CS=O C:C:CSN C:C:N:C:N C:C:N:C=O C:C:NC:C C:C:S:CCl C:C:S:CS C:CN:C:N C:CN:C=O C:CNC=O C:CNCN C:CSNC C:N:C:N:C C:N:C:NC C:S:CS=O C:S:CSN CNC:CF CNCNS CNSC:S CSNC=O CSNCN ClC:S:CS N:C:C:C:N N:C:C:C=O N:C:C:CN N:C:N:C=O NCNS=O O=C:N:C=O O=CNS=O C:C:C:C:C:C C:C:C:C:C:N C:C:C:C:C=O C:C:C:C:CF C:C:C:C:CN C:C:C:C:N:C C:C:C:C:NC C:C:C:C:S:C C:C:C:CN:C C:C:C:CNC C:C:C:CS=O C:C:C:CSN C:C:C:N:C:N C:C:C:N:C=O C:C:C:NC:C C:C:C:S:CCl C:C:CN:C:C C:C:CN:C:N C:C:CN:C=O C:C:CNC=O C:C:CNCN C:C:CSNC C:C:N:C:N:C C:C:N:C:NC C:C:S:CS=O C:C:S:CSN C:CN:C:N:C C:CNCNS C:CSNC=O C:CSNCN C:N:C:C:C=O C:N:C:C:CN C:N:C:N:C=O C:S:CSNC CN:C:C:C:N CNC:C:C:N CNCNS=O CNCNSC ClC:C:C:CS ClC:S:CS=O ClC:S:CSN FC:C:C:C:N FC:C:C:C=O NC:C:C:CN NCNSC:S O=CNSC:S S:C:C:C:CS C:C:C:C:C:C:C C:C:C:C:C:C:N C:C:C:C:C:C=O C:C:C:C:C:CF C:C:C:C:C:CN C:C:C:C:C:N:C C:C:C:C:C:NC C:C:C:C:CN:C C:C:C:C:CNC C:C:C:C:N:C:N C:C:C:C:N:C=O C:C:C:C:NC:C C:C:C:CN:C:C C:C:C:CN:C:N C:C:C:CN:C=O C:C:C:CNC=O C:C:C:CNCN C:C:C:CSNC C:C:C:N:C:N:C C:C:C:N:C:NC C:C:C:NC:C:C C:C:CN:C:N:C C:C:CNCNS C:C:CSNC=O C:C:CSNCN C:C:N:C:N:C=O C:C:N:C:NC:C C:C:S:CSNC C:CN:C:C:C:N C:CNCNS=O C:CNCNSC C:CSNCNC C:N:C:C:C:CF C:N:C:C:C:NC C:N:C:C:CNC C:NC:C:C:CN C:S:CSNC=O C:S:CSNCN CN:C:C:C:CF CNC:C:C:CN CNCNSC:S CNSC:S:CCl ClC:C:C:C:S:C ClC:C:C:CS=O ClC:C:C:CSN N:C:C:C:C:CN N:C:C:C:N:C=O N:C:N:C:C:C=O N:C:N:C:C:CN NC:C:C:C:C=O NC:C:C:N:C=O NSC:C:C:C:S O=C:C:C:N:C=O O=SC:C:C:C:S SC:C:C:C:S:C C:C:C:C:C:C:C:C C:C:C:C:C:C:C:N C:C:C:C:C:C:C=O C:C:C:C:C:C:N:C C:C:C:C:C:C:NC C:C:C:C:C:CN:C C:C:C:C:C:CNC C:C:C:C:C:N:C:N C:C:C:C:C:N:C=O C:C:C:C:C:NC:C C:C:C:C:CN:C:C C:C:C:C:CN:C:N C:C:C:C:CN:C=O C:C:C:C:CNC=O C:C:C:C:CNCN C:C:C:C:N:C:N:C C:C:C:C:N:C:NC C:C:C:C:NC:C:C C:C:C:CN:C:C:C C:C:C:CN:C:N:C C:C:C:CNCNS C:C:C:CSNC=O C:C:C:CSNCN C:C:C:N:C:N:C:C C:C:C:N:C:N:C=O C:C:C:N:C:NC:C C:C:CN:C:C:C:N C:C:CN:C:N:C:C C:C:CNCNS=O C:C:CNCNSC C:C:CSNCNC C:C:NC:C:C:CN C:C:S:CSNC=O C:C:S:CSNCN C:CN:C:C:C:CF C:CN:C:C:C:N:C C:CNCNSC:C C:CNCNSC:S C:N:C:C:C:C:CN C:N:C:N:C:C:CN C:NC:C:C:CNC C:S:CSNCNC CN:C:C:C:C:CN CN:C:C:C:N:C:N CN:C:C:C:N:C=O CN:C:N:C:C:C=O CN:C:N:C:C:CN CNC:C:C:C:C:N CNC:C:C:C:C=O CNC:C:C:N:C:N CNC:C:C:N:C=O CNSC:C:C:C:S CNSC:C:C:CCl ClC:S:CSNC=O ClC:S:CSNCN FC:C:C:C:C:C:C FC:C:C:C:C:C:N FC:C:C:C:C:C=O FC:C:C:C:C:CN FC:C:C:C:N:C:N FC:C:C:C:N:C=O N:C:C:C:C:C:C:C N:C:NC:C:C:CN NC:C:C:C:C:C:C NC:C:C:CN:C=O NC:C:C:CNC=O NC:C:C:CNCN NSC:C:C:C:S:C O=C:C:C:N:C:N:C O=C:N:C:C:C:N:C O=SC:C:C:C:S:C;20 1 1 5 5 2 16 4 2 3 1 1 6 1 1 2 16 3 2 1 1 2 6 1 2 2 1 2 1 2 1 1 1 3 2 1 2 1 1 15 5 2 2 1 2 6 1 3 1 2 4 4 2 1 2 3 1 1 1 2 1 1 2 1 1 1 1 1 2 14 4 1 2 1 3 6 1 5 2 4 4 2 1 3 3 2 1 1 2 4 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 4 4 2 2 8 4 2 1 4 4 2 1 4 5 4 1 2 2 4 2 2 1 1 2 2 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 3 1 2 1 1 1 3 3 2 2 3 4 2 4 6 4 4 4 2 2 4 2 2 1 3 2 4 2 2 1 1 1 4 1 2 4 2 1 3 1 1 4 1 1 1 2 1 1 1 2 1 3 1 1 1 2 1 1 1 2 1 1 2 1 3 2 2 2 4 4 4 2 2 4 2 2 3 2 4 4 2 2 1 1 2 2 4 2 4 4 2 1 2 1 1 2 2 2 2 3 1 4 1 2 1 1 1 1 3 2 1 1 1 1 1 1 1 1 1 1 3 3 1 2 3 4 2 2 1 1 1 2
|
|
|
130
|
|
|
131 $$$$
|
|
|
132 Rolapitant
|
|
|
133 NPC 12051113412D
|
|
|
134
|
|
|
135 35 38 0 0 0 0 999 V2000
|
|
|
136 -2.9758 -4.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
137 -3.6903 -4.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
138 -4.4028 -4.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
139 -4.4019 -5.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
140 -3.6827 -6.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
141 -2.9731 -5.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
142 -3.0958 -2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
143 -3.0958 -3.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
144 -2.3838 -4.2292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
145 -1.6718 -3.8208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
146 -1.6718 -2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
147 -1.7528 -4.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
148 -3.0593 -2.0920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
149 -2.3832 -2.5724 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
150 -1.7174 -2.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
151 -1.9820 -1.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
152 -2.8112 -1.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
153 -3.3032 -0.6383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
154 -1.0359 -4.3482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
155 -0.3239 -4.7649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
156 0.3930 -4.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
157 -0.3288 -5.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
158 1.1031 -4.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
159 1.8195 -4.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
160 1.8249 -3.5439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
161 1.1078 -3.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
162 0.3943 -3.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
163 1.1098 -2.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
164 1.1042 -1.4750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
165 1.9333 -2.3000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
166 0.2833 -2.3000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
167 2.5313 -4.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
168 3.2417 -5.1958 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
169 2.1125 -5.4958 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
170 2.9375 -4.0667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
171 16 17 1 0 0 0 0
|
|
|
172 17 13 1 0 0 0 0
|
|
|
173 2 3 1 0 0 0 0
|
|
|
174 17 18 2 0 0 0 0
|
|
|
175 12 19 1 0 0 0 0
|
|
|
176 3 4 2 0 0 0 0
|
|
|
177 19 20 1 0 0 0 0
|
|
|
178 20 21 1 0 0 0 0
|
|
|
179 7 14 1 0 0 0 0
|
|
|
180 20 22 1 1 0 0 0
|
|
|
181 8 9 1 0 0 0 0
|
|
|
182 21 23 2 0 0 0 0
|
|
|
183 9 10 1 0 0 0 0
|
|
|
184 23 24 1 0 0 0 0
|
|
|
185 10 11 1 0 0 0 0
|
|
|
186 24 25 2 0 0 0 0
|
|
|
187 11 14 1 0 0 0 0
|
|
|
188 25 26 1 0 0 0 0
|
|
|
189 9 1 1 6 0 0 0
|
|
|
190 26 27 2 0 0 0 0
|
|
|
191 27 21 1 0 0 0 0
|
|
|
192 4 5 1 0 0 0 0
|
|
|
193 26 28 1 0 0 0 0
|
|
|
194 9 12 1 1 0 0 0
|
|
|
195 28 29 1 0 0 0 0
|
|
|
196 14 13 1 1 0 0 0
|
|
|
197 28 30 1 0 0 0 0
|
|
|
198 1 2 2 0 0 0 0
|
|
|
199 28 31 1 0 0 0 0
|
|
|
200 5 6 2 0 0 0 0
|
|
|
201 24 32 1 0 0 0 0
|
|
|
202 6 1 1 0 0 0 0
|
|
|
203 32 33 1 0 0 0 0
|
|
|
204 7 8 1 0 0 0 0
|
|
|
205 32 34 1 0 0 0 0
|
|
|
206 32 35 1 0 0 0 0
|
|
|
207 14 15 1 6 0 0 0
|
|
|
208 15 16 1 0 0 0 0
|
|
|
209 M END
|
|
|
210 > <Name>
|
|
|
211 Rolapitant
|
|
|
212
|
|
|
213 > <MolecularFormula>
|
|
|
214 C25H26F6N2O2
|
|
|
215
|
|
|
216 > <MolecularWeight>
|
|
|
217 500.48
|
|
|
218
|
|
|
219 > <ExactMass>
|
|
|
220 500.1898
|
|
|
221
|
|
|
222 > <HeavyAtoms>
|
|
|
223 35
|
|
|
224
|
|
|
225 > <Rings>
|
|
|
226 4
|
|
|
227
|
|
|
228 > <AromaticRings>
|
|
|
229 2
|
|
|
230
|
|
|
231 > <MolecularVolume>
|
|
|
232 427.34
|
|
|
233
|
|
|
234 > <RotatableBonds>
|
|
|
235 7
|
|
|
236
|
|
|
237 > <HydrogenBondDonors>
|
|
|
238 2
|
|
|
239
|
|
|
240 > <HydrogenBondAcceptors>
|
|
|
241 4
|
|
|
242
|
|
|
243 > <SLogP>
|
|
|
244 6.59
|
|
|
245
|
|
|
246 > <SMR>
|
|
|
247 117.77
|
|
|
248
|
|
|
249 > <TPSA>
|
|
|
250 50.36
|
|
|
251
|
|
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252 > <Fsp3Carbons>
|
|
|
253 0.48
|
|
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254
|
|
|
255 > <Sp3Carbons>
|
|
|
256 12
|
|
|
257
|
|
|
258 > <MolecularComplexity>
|
|
|
259 67
|
|
|
260
|
|
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261 > <PathLengthFingerprints>
|
|
|
262 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;199;NumericalValues;IDsAndValuesString;C F N O C:C C=O CC CF CN CO C:C:C C:CC CC=O CCC CCF CCN CCO CNC COC FCF NC=O C:C:C:C C:C:CC C:CCC C:CCF C:CCN C:CCO CCC=O CCCC CCCN CCCO CCNC CCOC CNC=O NCCN NCCO C:C:C:C:C C:C:C:CC C:C:CCC C:C:CCF C:C:CCN C:C:CCO C:CCCC C:CCCO C:CCNC C:CCOC CC:C:CC CCCC=O CCCCC CCCCN CCCCO CCCNC CCCOC CCNC=O CCNCC CCOCC CNCCN CNCCO COCCN C:C:C:C:C:C C:C:C:C:CC C:C:C:CCC C:C:C:CCF C:C:C:CCN C:C:C:CCO C:C:CCCC C:C:CCCO C:C:CCNC C:C:CCOC C:CCCCC C:CCCOC C:CCNCC C:CCOCC CC:C:CCC CC:C:CCF CC:C:CCO CCCCC=O CCCCCC CCCCCN CCCCCO CCCCNC CCCCOC CCCNC=O CCCNCC CCCOCC CCNCCN CCNCCO CCOCCN CNCCNC CNCCOC NCCCC=O NCCCCN NCCNC=O C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:CCC C:C:C:C:CCF C:C:C:C:CCN C:C:C:C:CCO C:C:C:CCCC C:C:C:CCCO C:C:C:CCNC C:C:C:CCOC C:C:CCCCC C:C:CCCOC C:C:CCNCC C:C:CCOCC C:CCCCCC C:CCCCCN C:CCCOCC C:CCNCCC C:CCNCCN C:CCOCCC C:CCOCCN CC:C:C:C:CC CC:C:CCOC CCC:C:CCF CCCCCC=O CCCCCCC CCCCCCN CCCCCCO CCCCCNC CCCCCOC CCCCNC=O CCCCNCC CCCCOCC CCCNCCC CCCNCCN CCCNCCO CCNCCNC CCNCCOC CCOCCNC CNCCCCN CNCCNC=O FCC:C:CCF FCC:C:CCO NCCCCC=O NCCCCCN NCCCCCO NCCNCCO O=CCCCNC C:C:C:C:C:CCC C:C:C:C:C:CCF C:C:C:C:C:CCN C:C:C:C:C:CCO C:C:C:C:CCCC C:C:C:C:CCCO C:C:C:C:CCNC C:C:C:C:CCOC C:C:C:CCCCC C:C:C:CCCOC C:C:C:CCNCC C:C:C:CCOCC C:C:CCCCCC C:C:CCCCCN C:C:CCCOCC C:C:CCNCCC C:C:CCNCCN C:C:CCOCCC C:C:CCOCCN C:CCCCCCC C:CCCCCNC C:CCCOCC:C C:CCNCCCC C:CCNCCNC C:CCOCCCC C:CCOCCNC CC:C:C:C:C:C:C CC:C:C:C:CCC CC:C:C:C:CCF CC:C:C:C:CCO CC:C:CCOCC CCCCCCC=O CCCCCCCC CCCCCCCN CCCCCCCO CCCCCCNC CCCCCCOC CCCCCNC=O CCCCCNCC CCCCCOCC CCCCNCCC CCCCNCCO CCCNCCNC CCCNCCOC CCNCCCCN CCNCCNC=O CCNCCNCC CCNCCOCC CNCCCCC=O CNCCCCCN CNCCCCCO CNCCNCCO COCC:C:CCF COCCCCCN COCCNCCN NCCCCCNC NCCCCNC=O NCCCCNCC;25 6 2 2 12 1 13 6 4 2 12 8 1 11 6 8 3 2 1 6 1 12 8 6 12 2 2 1 8 6 2 8 3 1 1 1 12 8 6 12 2 2 2 2 2 2 3 1 7 5 1 4 2 3 5 2 2 1 1 2 8 6 12 2 2 2 2 2 2 2 2 2 2 2 12 2 2 6 6 1 3 1 1 7 4 4 1 2 1 1 1 1 1 2 4 6 12 2 2 2 2 2 2 2 2 2 2 4 2 4 4 2 4 2 3 2 6 1 3 2 2 6 1 1 6 2 1 1 2 4 1 2 1 1 9 6 1 1 1 1 1 3 6 1 1 2 2 2 2 2 2 2 2 4 2 4 4 2 4 2 2 2 4 4 2 2 2 4 2 12 2 2 1 2 2 1 3 2 2 6 2 1 2 1 2 1 3 3 2 1 1 1 1 6 1 1 1 1 1
|
|
|
263
|
|
|
264 $$$$
|
|
|
265 Tozasertib
|
|
|
266 NPC 12051113412D
|
|
|
267
|
|
|
268 33 37 0 0 1 0 999 V2000
|
|
|
269 6.8090 1.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
270 6.1321 1.6080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
271 6.2020 2.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
272 5.5251 2.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
273 4.7782 2.5512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
274 4.7083 1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
275 5.3852 1.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
276 4.1013 3.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
277 4.1713 3.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
278 3.4943 4.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
279 3.5643 5.1384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
280 4.3112 5.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
281 5.0337 5.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
282 5.6357 5.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
283 6.4459 5.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
284 5.2853 6.4016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
285 4.4667 6.2991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
286 2.7475 3.9660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
287 2.6775 3.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
288 1.9306 2.7935 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
289 1.2537 3.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
290 1.3237 4.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
291 0.6467 4.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
292 -0.1001 4.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
293 -0.7771 4.6799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
294 -0.7071 5.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
295 0.0398 5.8524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
296 -1.3840 5.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
297 -1.7344 6.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
298 -2.2060 6.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
299 -0.1701 3.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
300 0.5068 2.9147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
301 3.3544 2.6724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
302 1 2 1 0 0 0 0
|
|
|
303 2 3 1 0 0 0 0
|
|
|
304 3 4 1 0 0 0 0
|
|
|
305 4 5 1 0 0 0 0
|
|
|
306 5 6 1 0 0 0 0
|
|
|
307 6 7 1 0 0 0 0
|
|
|
308 2 7 1 0 0 0 0
|
|
|
309 5 8 1 0 0 0 0
|
|
|
310 8 9 1 0 0 0 0
|
|
|
311 9 10 2 0 0 0 0
|
|
|
312 10 11 1 0 0 0 0
|
|
|
313 11 12 1 0 0 0 0
|
|
|
314 12 13 1 0 0 0 0
|
|
|
315 13 14 2 0 0 0 0
|
|
|
316 14 15 1 0 0 0 0
|
|
|
317 14 16 1 0 0 0 0
|
|
|
318 16 17 1 0 0 0 0
|
|
|
319 12 17 2 0 0 0 0
|
|
|
320 10 18 1 0 0 0 0
|
|
|
321 18 19 2 0 0 0 0
|
|
|
322 19 20 1 0 0 0 0
|
|
|
323 20 21 1 0 0 0 0
|
|
|
324 21 22 1 0 0 0 0
|
|
|
325 22 23 2 0 0 0 0
|
|
|
326 23 24 1 0 0 0 0
|
|
|
327 24 25 1 0 0 0 0
|
|
|
328 25 26 1 0 0 0 0
|
|
|
329 26 27 2 0 0 0 0
|
|
|
330 26 28 1 0 0 0 0
|
|
|
331 28 29 1 0 0 0 0
|
|
|
332 29 30 1 0 0 0 0
|
|
|
333 28 30 1 0 0 0 0
|
|
|
334 24 31 2 0 0 0 0
|
|
|
335 31 32 1 0 0 0 0
|
|
|
336 21 32 2 0 0 0 0
|
|
|
337 19 33 1 0 0 0 0
|
|
|
338 8 33 2 0 0 0 0
|
|
|
339 M END
|
|
|
340 > <Name>
|
|
|
341 Tozasertib
|
|
|
342
|
|
|
343 > <MolecularFormula>
|
|
|
344 C23H28N8OS
|
|
|
345
|
|
|
346 > <MolecularWeight>
|
|
|
347 464.59
|
|
|
348
|
|
|
349 > <ExactMass>
|
|
|
350 464.2107
|
|
|
351
|
|
|
352 > <HeavyAtoms>
|
|
|
353 33
|
|
|
354
|
|
|
355 > <Rings>
|
|
|
356 5
|
|
|
357
|
|
|
358 > <AromaticRings>
|
|
|
359 3
|
|
|
360
|
|
|
361 > <MolecularVolume>
|
|
|
362 403.50
|
|
|
363
|
|
|
364 > <RotatableBonds>
|
|
|
365 7
|
|
|
366
|
|
|
367 > <HydrogenBondDonors>
|
|
|
368 3
|
|
|
369
|
|
|
370 > <HydrogenBondAcceptors>
|
|
|
371 9
|
|
|
372
|
|
|
373 > <SLogP>
|
|
|
374 4.49
|
|
|
375
|
|
|
376 > <SMR>
|
|
|
377 132.16
|
|
|
378
|
|
|
379 > <TPSA>
|
|
|
380 102.07
|
|
|
381
|
|
|
382 > <Fsp3Carbons>
|
|
|
383 0.39
|
|
|
384
|
|
|
385 > <Sp3Carbons>
|
|
|
386 9
|
|
|
387
|
|
|
388 > <MolecularComplexity>
|
|
|
389 79
|
|
|
390
|
|
|
391 > <PathLengthFingerprints>
|
|
|
392 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;249;NumericalValues;IDsAndValuesString;C N O S C:C C:N C=O CC CN CS N:N C:C:C C:C:N C:CC C:CN C:CS C:N:C C:N:N CC:N CC=O CCC CCN CNC CSC N:C:N N:CN N:CS NC=O C:C:C:C C:C:C:N C:C:CC C:C:CN C:C:CS C:C:N:C C:C:N:N C:CNC C:CSC C:N:C:N C:N:CN C:N:CS C:N:N:C CC:N:N CCC=O CCCC CCCN CCNC CNC:N CNC=O CSC:N N:N:CN NCCN C:C:C:C:C C:C:C:CN C:C:C:CS C:C:C:N:C C:C:CNC C:C:CSC C:C:N:C:N C:C:N:CS C:C:N:N:C C:CNC:C C:CNC:N C:CNC=O C:CNCC C:CSC:N C:N:C:N:C C:N:CNC C:N:CSC C:N:N:CC C:N:N:CN CC:C:C:N CC:C:CN CCCC=O CCCCC CCCCN CCCNC CCNC:N CCNCC CNC:N:N CNCCN N:C:C:C:N N:C:C:CN N:C:N:CN N:CNC:N NC:C:CN NC:N:CS C:C:C:C:C:C C:C:C:C:CN C:C:C:C:CS C:C:C:CNC C:C:C:CSC C:C:C:N:C:N C:C:C:N:CS C:C:C:N:N:C C:C:CNC:C C:C:CNC:N C:C:CNC=O C:C:CNCC C:C:CSC:N C:C:N:CSC C:C:N:N:CC C:C:N:N:CN C:CNC:N:C C:CNC:N:N C:CNCCC C:CNCCN C:CSC:N:C C:N:C:C:CN C:N:C:N:CN C:N:CNC:N C:N:CNCC C:N:N:CNC CC:C:CNC CC:N:N:CN CCCCNC CCNCCN CNC:C:C:N CNC:C:CN CNC:N:C:N CNC:N:CS CNCCNC CSC:N:CN N:CNC:N:N N:CNCCN NC:C:C:CS NCCCCC O=CCCCC C:C:C:C:C:C:C C:C:C:C:C:CN C:C:C:C:C:CS C:C:C:C:CNC C:C:C:C:CSC C:C:C:CNC=O C:C:C:CNCC C:C:C:CSC:N C:C:C:N:C:N:C C:C:C:N:CSC C:C:CNC:C:C C:C:CNC:N:C C:C:CNC:N:N C:C:CNCCC C:C:CNCCN C:C:CSC:N:C C:C:N:C:N:CN C:C:N:CSC:C C:C:N:N:CNC C:CNC:C:C:N C:CNC:C:CC C:CNC:C:CN C:CNC:N:C:N C:CNC:N:CS C:CNC:N:N:C C:CNCCCC C:CNCCNC C:CSC:N:CN C:N:C:C:CNC C:N:C:N:CNC C:N:CNC:N:N C:N:CNCCN C:N:N:CNC:N CC:C:C:N:N:C CC:C:CNC:N CC:N:N:CNC CCNC:C:C:N CCNC:C:CN CCNC:N:C:N CCNC:N:CS CCNCCNC CNC:C:C:CS CNC:C:CNC CNC:N:CSC CNCCCCC CNCCNC:N CSC:C:C:CN N:C:C:C:N:CS N:C:C:CNC:N N:C:N:C:C:CN N:C:N:CNC:N N:CNC:C:CN N:CNC:N:CS NC:C:C:N:CS NC:C:C:N:N:C NC:N:C:N:CN C:C:C:C:C:CNC C:C:C:C:C:CSC C:C:C:C:CNC=O C:C:C:C:CNCC C:C:C:C:CSC:N C:C:C:CNCCC C:C:C:CSC:N:C C:C:C:N:CSC:C C:C:CNC:C:C:N C:C:CNC:C:CC C:C:CNC:C:CN C:C:CNC:N:C:N C:C:CNC:N:CS C:C:CNC:N:N:C C:C:CNCCCC C:C:CNCCNC C:C:CSC:N:C:C C:C:CSC:N:CN C:C:N:C:N:CNC C:C:N:N:CNC:C C:C:N:N:CNC:N C:CNC:C:C:N:C C:CNC:C:CNC C:CNC:N:C:N:C C:CNC:N:CSC C:CNC:N:N:CC C:CNCCCCC C:CNCCNCC C:CSC:N:CNC C:N:C:C:CNC:N C:N:C:C:CNCC C:N:C:N:CNC:N C:N:C:N:CNCC C:N:CNC:C:C:N C:N:CNC:C:CC C:N:CNC:N:N:C C:N:CNCCNC CC:N:N:CNC:N CCNC:C:C:CS CCNC:C:CNC CCNC:N:CSC CCNCCNC:N CNC:C:C:CSC CNC:C:C:N:C:N CNC:C:C:N:CS CNC:C:C:N:N:C CNC:C:CNC:N CNC:N:C:N:CN CNCCNCCN CSC:N:C:C:C:N CSC:N:C:C:CN CSC:N:CNC:N N:C:C:CNC:N:N N:C:C:CNCCN N:C:N:CNC:N:N N:C:N:CNCCN N:CSC:C:C:CN N:N:CNC:C:CN N:N:CNC:N:CS NC:C:C:C:C:C:C NC:C:C:N:C:N:C NC:C:CNCCN NCCNC:N:CS O=CNC:C:C:CS SC:C:C:C:C:C:C SC:N:C:C:C:N:C;23 8 1 1 10 6 1 7 10 2 1 8 4 1 5 2 2 2 1 1 3 5 8 1 1 3 2 1 6 4 1 5 2 2 2 6 2 2 2 2 1 1 2 2 2 9 4 1 2 1 2 6 2 2 2 6 2 2 2 1 1 2 2 4 4 1 3 2 1 1 1 1 1 1 1 2 2 2 1 8 1 3 2 1 1 2 1 2 2 2 2 1 2 1 2 2 2 4 4 2 1 1 1 1 4 2 4 2 2 1 2 1 1 1 1 1 4 3 3 3 6 2 1 2 2 1 1 1 1 1 2 2 2 2 4 1 2 1 1 1 4 2 4 1 4 1 2 1 1 1 1 1 2 4 4 3 3 1 2 1 1 1 1 2 2 2 2 3 2 2 3 1 4 2 1 2 1 1 1 1 2 1 1 1 1 2 2 4 4 4 4 2 1 1 1 1 1 2 4 4 4 1 1 1 1 2 1 1 1 2 1 6 1 2 1 2 1 1 1 4 1 2 2 2 1 2 2 3 1 2 3 2 1 2 1 1 2 1 2 4 1 1 1 2 2 2 2 1 1
|
|
|
393
|
|
|
394 $$$$
|
|
|
395 Coleneuramide
|
|
|
396 NPC 12051113412D
|
|
|
397
|
|
|
398 54 58 0 0 0 0 999 V2000
|
|
|
399 -1.5583 -2.8292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
400 -1.9750 -2.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
401 -2.7994 -2.1150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
402 -3.2134 -2.8325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
403 -2.7967 -3.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
404 -1.9661 -3.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
405 0.5875 -1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
406 0.5875 -2.4167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
407 1.2995 -2.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
408 1.2995 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
409 2.0115 -1.5917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
410 2.0080 -2.4167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
411 2.7168 -2.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
412 3.4336 -2.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
413 2.7238 -1.1799 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
414 3.4332 -1.6002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
415 3.4501 0.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
416 2.7291 -0.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
417 4.1595 -0.3743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
418 4.1506 -1.1959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
419 4.9292 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
420 5.4194 -0.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
421 4.9436 -0.1290 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
422 4.1458 -2.0208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
423 3.4250 -0.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
424 4.1542 0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
425 2.0042 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
426 2.0000 -3.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
427 -0.1264 -2.8302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
428 -0.8414 -2.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
429 -0.8426 -1.5937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
430 -1.1334 -3.5363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
431 -1.5333 -4.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
432 -3.2078 -4.2645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
433 -4.0391 -2.8354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
434 -4.7502 -3.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
435 -5.4680 -2.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
436 -4.7436 -4.0786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
437 -3.2131 -1.4012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
438 -2.8018 -0.6861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
439 -3.2154 0.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
440 -2.8041 0.7429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
441 -1.9768 -0.6847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
442 -4.0381 -1.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
443 5.2071 0.6528 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
444 6.0159 0.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
445 4.6617 1.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
446 6.5612 0.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
447 7.3700 0.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
448 7.9153 -0.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
449 8.7241 -0.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
450 7.6519 -1.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
451 2.7167 -2.0042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
452 5.7667 -0.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
453 5 6 1 0 0 0 0
|
|
|
454 19 26 1 1 0 0 0
|
|
|
455 7 8 1 0 0 0 0
|
|
|
456 11 27 1 1 0 0 0
|
|
|
457 11 15 1 0 0 0 0
|
|
|
458 12 28 1 6 0 0 0
|
|
|
459 12 13 1 0 0 0 0
|
|
|
460 8 29 1 6 0 0 0
|
|
|
461 13 14 1 0 0 0 0
|
|
|
462 29 30 1 0 0 0 0
|
|
|
463 1 30 1 1 0 0 0
|
|
|
464 14 16 1 0 0 0 0
|
|
|
465 30 31 2 0 0 0 0
|
|
|
466 15 16 1 0 0 0 0
|
|
|
467 1 32 1 0 0 0 0
|
|
|
468 32 33 1 0 0 0 0
|
|
|
469 1 2 1 0 0 0 0
|
|
|
470 5 34 1 0 0 0 0
|
|
|
471 1 6 1 0 0 0 0
|
|
|
472 4 35 1 1 0 0 0
|
|
|
473 2 3 1 0 0 0 0
|
|
|
474 35 36 1 0 0 0 0
|
|
|
475 15 18 1 0 0 0 0
|
|
|
476 36 37 1 0 0 0 0
|
|
|
477 16 20 1 0 0 0 0
|
|
|
478 36 38 2 0 0 0 0
|
|
|
479 19 17 1 0 0 0 0
|
|
|
480 3 39 1 6 0 0 0
|
|
|
481 17 18 1 0 0 0 0
|
|
|
482 39 40 1 0 0 0 0
|
|
|
483 19 20 1 0 0 0 0
|
|
|
484 40 41 1 0 0 0 0
|
|
|
485 7 10 1 0 0 0 0
|
|
|
486 41 42 1 0 0 0 0
|
|
|
487 8 9 1 0 0 0 0
|
|
|
488 40 43 1 1 0 0 0
|
|
|
489 9 12 1 0 0 0 0
|
|
|
490 39 44 1 0 0 0 0
|
|
|
491 11 10 1 0 0 0 0
|
|
|
492 23 45 1 0 0 0 0
|
|
|
493 11 12 1 0 0 0 0
|
|
|
494 45 46 1 0 0 0 0
|
|
|
495 20 21 1 0 0 0 0
|
|
|
496 45 47 1 6 0 0 0
|
|
|
497 21 22 1 0 0 0 0
|
|
|
498 46 48 1 0 0 0 0
|
|
|
499 22 23 1 0 0 0 0
|
|
|
500 48 49 1 0 0 0 0
|
|
|
501 23 19 1 0 0 0 0
|
|
|
502 49 50 1 0 0 0 0
|
|
|
503 3 4 1 0 0 0 0
|
|
|
504 50 51 1 0 0 0 0
|
|
|
505 20 24 1 6 0 0 0
|
|
|
506 50 52 1 0 0 0 0
|
|
|
507 4 5 1 0 0 0 0
|
|
|
508 15 53 1 6 0 0 0
|
|
|
509 16 25 1 1 0 0 0
|
|
|
510 23 54 1 6 0 0 0
|
|
|
511 M END
|
|
|
512 > <Name>
|
|
|
513 Coleneuramide
|
|
|
514
|
|
|
515 > <MolecularFormula>
|
|
|
516 C39H68N2O8
|
|
|
517
|
|
|
518 > <MolecularWeight>
|
|
|
519 692.97
|
|
|
520
|
|
|
521 > <ExactMass>
|
|
|
522 692.4976
|
|
|
523
|
|
|
524 > <HeavyAtoms>
|
|
|
525 49
|
|
|
526
|
|
|
527 > <Rings>
|
|
|
528 5
|
|
|
529
|
|
|
530 > <AromaticRings>
|
|
|
531 0
|
|
|
532
|
|
|
533 > <MolecularVolume>
|
|
|
534 708.50
|
|
|
535
|
|
|
536 > <RotatableBonds>
|
|
|
537 12
|
|
|
538
|
|
|
539 > <HydrogenBondDonors>
|
|
|
540 6
|
|
|
541
|
|
|
542 > <HydrogenBondAcceptors>
|
|
|
543 10
|
|
|
544
|
|
|
545 > <SLogP>
|
|
|
546 6.59
|
|
|
547
|
|
|
548 > <SMR>
|
|
|
549 191.02
|
|
|
550
|
|
|
551 > <TPSA>
|
|
|
552 159.65
|
|
|
553
|
|
|
554 > <Fsp3Carbons>
|
|
|
555 0.95
|
|
|
556
|
|
|
557 > <Sp3Carbons>
|
|
|
558 37
|
|
|
559
|
|
|
560 > <MolecularComplexity>
|
|
|
561 66
|
|
|
562
|
|
|
563 > <PathLengthFingerprints>
|
|
|
564 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;150;NumericalValues;IDsAndValuesString;C N O C=O CC CN CO CC=O CCC CCN CCO CNC COC NC=O OCO CCC=O CCCC CCCN CCCO CCNC CCOC CNC=O COCO NCCO O=CCO OCCO CCCC=O CCCCC CCCCN CCCCO CCCNC CCCOC CCNC=O CCNCC CCOCC CCOCO CNCCO COCC=O COCCN COCCO COCOC NCCCO OCCCO CCCCC=O CCCCCC CCCCCN CCCCCO CCCCNC CCCCOC CCCNC=O CCCNCC CCCOCC CCCOCO CCNCCO CCOCC=O CCOCCN CCOCCO CCOCOC CNCCCO CNCCOC COCCCO NCCCCO NCCOCO O=CCCCO O=CNCCO OCCCCO OCCOCO CCCCCC=O CCCCCCC CCCCCCN CCCCCCO CCCCCNC CCCCCOC CCCCNC=O CCCCNCC CCCCOCC CCCCOCO CCCNCCC CCCNCCO CCCOCC=O CCCOCCC CCCOCCN CCCOCCO CCCOCOC CCNCCCO CCNCCOC CCOCCCO CCOCCNC CNCCCCO CNCCOCO COCCCCN COCCCCO COCCNC=O COCOCCN COCOCCO NCCCCC=O NCCCCCN NCCCCCO NCCOCC=O NCCOCCN NCCOCCO O=CCOCCO O=CNCCCO OCCCCCO OCCCOCO CCCCCCC=O CCCCCCCC CCCCCCCN CCCCCCCO CCCCCCNC CCCCCCOC CCCCCNC=O CCCCCNCC CCCCNCCC CCCCNCCO CCCCOCC=O CCCCOCCC CCCCOCCN CCCCOCOC CCCNCCOC CCCOCCCO CCCOCCNC CCNCCCCO CCNCCOCC CCNCCOCO CCOCCCCO CCOCCNC=O CNCCCCC=O CNCCCCCN CNCCCCCO CNCCCCOC CNCCOCC=O CNCCOCCN CNCCOCCO CNCCOCOC COCCCCCO COCOCCCO NCCCCCCC NCCCCCCO NCCCCOCC NCCOCCCO O=CCCCCCO O=CCOCCCO O=CNCCCCO O=CNCCOCO OCCCCCCO OCCCCCOC OCCCCOCO OCCCOCCC OCCCOCCO;39 2 8 2 39 4 8 2 53 6 13 2 2 2 1 1 72 5 10 6 6 2 2 4 2 3 1 92 6 9 5 4 4 4 4 2 4 2 3 1 1 1 5 1 103 10 6 6 2 4 6 4 2 6 2 4 2 2 1 3 4 4 1 1 2 2 1 1 137 8 7 10 2 5 7 2 1 2 4 2 1 2 1 2 1 5 5 4 4 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 181 10 5 8 3 9 11 5 6 1 1 1 1 4 2 2 5 6 1 2 2 1 2 1 2 1 2 1 1 1 2 1 1 2 3 1 2 3 1 3 1 1 1 1
|
|
|
565
|
|
|
566 $$$$
|
|
|
567 Esomeprazole
|
|
|
568 NPC 12051113412D
|
|
|
569
|
|
|
570 24 26 0 0 1 0 999 V2000
|
|
|
571 3.4990 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
572 2.7845 0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
573 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
574 1.3556 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
575 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
576 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
577 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
578 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
579 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
580 -1.4534 1.5229 0.0000 S 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
581 -1.8659 2.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
582 -1.8659 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
583 -2.6909 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
584 -3.1034 0.0940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
585 -3.9284 0.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
586 -4.3409 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
587 -5.1659 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
588 -3.9284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
589 -4.3409 2.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
590 -3.9284 2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
591 -3.1034 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
592 -2.6909 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
593 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
594 2.0701 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
595 1 2 1 0 0 0 0
|
|
|
596 2 3 1 0 0 0 0
|
|
|
597 3 4 2 0 0 0 0
|
|
|
598 4 5 1 0 0 0 0
|
|
|
599 5 6 2 0 0 0 0
|
|
|
600 6 7 1 0 0 0 0
|
|
|
601 7 8 1 0 0 0 0
|
|
|
602 8 9 2 0 0 0 0
|
|
|
603 5 9 1 0 0 0 0
|
|
|
604 8 10 1 0 0 0 0
|
|
|
605 10 11 2 0 0 0 0
|
|
|
606 10 12 1 6 0 0 0
|
|
|
607 12 13 1 0 0 0 0
|
|
|
608 13 14 2 0 0 0 0
|
|
|
609 14 15 1 0 0 0 0
|
|
|
610 15 16 2 0 0 0 0
|
|
|
611 16 17 1 0 0 0 0
|
|
|
612 16 18 1 0 0 0 0
|
|
|
613 18 19 1 0 0 0 0
|
|
|
614 19 20 1 0 0 0 0
|
|
|
615 18 21 2 0 0 0 0
|
|
|
616 13 21 1 0 0 0 0
|
|
|
617 21 22 1 0 0 0 0
|
|
|
618 6 23 1 0 0 0 0
|
|
|
619 23 24 2 0 0 0 0
|
|
|
620 3 24 1 0 0 0 0
|
|
|
621 M END
|
|
|
622 > <Name>
|
|
|
623 Esomeprazole
|
|
|
624
|
|
|
625 > <MolecularFormula>
|
|
|
626 C17H19N3O3S
|
|
|
627
|
|
|
628 > <MolecularWeight>
|
|
|
629 345.42
|
|
|
630
|
|
|
631 > <ExactMass>
|
|
|
632 345.1147
|
|
|
633
|
|
|
634 > <HeavyAtoms>
|
|
|
635 24
|
|
|
636
|
|
|
637 > <Rings>
|
|
|
638 3
|
|
|
639
|
|
|
640 > <AromaticRings>
|
|
|
641 3
|
|
|
642
|
|
|
643 > <MolecularVolume>
|
|
|
644 292.28
|
|
|
645
|
|
|
646 > <RotatableBonds>
|
|
|
647 5
|
|
|
648
|
|
|
649 > <HydrogenBondDonors>
|
|
|
650 1
|
|
|
651
|
|
|
652 > <HydrogenBondAcceptors>
|
|
|
653 6
|
|
|
654
|
|
|
655 > <SLogP>
|
|
|
656 3.61
|
|
|
657
|
|
|
658 > <SMR>
|
|
|
659 93.09
|
|
|
660
|
|
|
661 > <TPSA>
|
|
|
662 77.10
|
|
|
663
|
|
|
664 > <Fsp3Carbons>
|
|
|
665 0.29
|
|
|
666
|
|
|
667 > <Sp3Carbons>
|
|
|
668 5
|
|
|
669
|
|
|
670 > <MolecularComplexity>
|
|
|
671 74
|
|
|
672
|
|
|
673 > <PathLengthFingerprints>
|
|
|
674 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;192;NumericalValues;IDsAndValuesString;C N O S C:C C:N CC CO CS O=S C:C:C C:C:N C:CC C:CO C:N:C CC:N CCS COC CS=O CSC N:C:N N:CS C:C:C:C C:C:C:N C:C:CC C:C:CO C:C:N:C C:CCS C:COC C:N:C:N C:N:CC C:N:CS CC:C:N CC:CC CC:CO CCS=O CCSC CSC:N N:C:C:N N:CCS N:CS=O C:C:C:C:C C:C:C:C:N C:C:C:CC C:C:C:CO C:C:C:N:C C:C:CCS C:C:COC C:C:N:C:C C:C:N:C:N C:C:N:CC C:C:N:CS C:CCS=O C:CCSC C:N:C:CC C:N:CCS C:N:CS=O C:N:CSC CC:C:CC CC:C:CO CC:CCS CC:COC CCSC:N CSCC:N N:C:C:CO N:CCS=O C:C:C:C:C:C C:C:C:C:C:N C:C:C:C:CC C:C:C:C:CO C:C:C:C:N:C C:C:C:CCS C:C:C:COC C:C:C:N:C:N C:C:C:N:CC C:C:C:N:CS C:C:CCS=O C:C:CCSC C:C:N:C:CC C:C:N:C:N:C C:C:N:CCS C:C:N:CS=O C:C:N:CSC C:CCSC:N C:N:C:C:CO C:N:CCS=O C:N:CCSC C:N:CSCC CC:C:C:C:N CC:C:C:CC CC:C:COC CC:C:N:CC CC:CCS=O CC:CCSC COC:C:C:N N:C:C:C:CO N:C:C:N:CS N:CCSC:N OC:C:CCS C:C:C:C:C:C:C C:C:C:C:C:C:N C:C:C:C:C:CO C:C:C:C:C:N:C C:C:C:C:CCS C:C:C:C:COC C:C:C:C:N:C:N C:C:C:C:N:CS C:C:C:CCS=O C:C:C:CCSC C:C:C:N:C:N:C C:C:C:N:CCS C:C:C:N:CS=O C:C:C:N:CSC C:C:CCSC:N C:C:N:C:C:CO C:C:N:C:N:C:C C:C:N:CCS=O C:C:N:CCSC C:C:N:CSCC C:CCSC:N:C C:N:C:C:C:CC C:N:C:C:C:CO C:N:C:C:COC C:N:CCSC:N C:N:CSCC:N CC:C:C:C:C:N CC:C:C:CCS CC:C:N:C:CC CC:C:N:CCS CC:CCSC:N CC:N:C:C:CO COC:C:C:C:N COC:C:CCS CSC:N:C:C:N CSCC:C:CO N:C:C:C:C:CO N:C:C:N:CS=O N:C:N:C:C:CO O=SCC:C:CO OC:C:C:N:CS SC:N:C:C:N:C C:C:C:C:C:C:N:C C:C:C:C:C:COC C:C:C:C:C:N:C:N C:C:C:C:C:N:CS C:C:C:C:CCS=O C:C:C:C:CCSC C:C:C:C:N:C:N:C C:C:C:C:N:CS=O C:C:C:C:N:CSC C:C:C:CCSC:N C:C:C:N:C:N:C:C C:C:C:N:CCS=O C:C:C:N:CCSC C:C:C:N:CSCC C:C:CCSC:N:C C:C:N:C:C:COC C:C:N:CCSC:N C:C:N:CSCC:C C:C:N:CSCC:N C:N:C:C:C:C:CO C:N:C:C:C:COC C:N:CCSC:N:C C:N:CSCC:CC CC:C:C:C:C:N:C CC:C:C:C:N:C:C CC:C:C:C:N:CC CC:C:C:CCS=O CC:C:C:CCSC CC:C:N:C:C:CO CC:C:N:CCS=O CC:C:N:CCSC CC:N:C:C:COC CCSC:N:C:C:N COC:C:C:C:C:N COC:C:C:N:C:N COC:C:C:N:CS COC:C:CCS=O COC:C:CCSC CSC:N:C:C:CO CSC:N:C:C:N:C N:C:C:C:C:C:C:C N:C:C:C:C:C:C:N N:C:C:C:C:CCS N:C:N:C:C:C:CO N:CSCC:C:CO O=SC:N:C:C:CO O=SC:N:C:C:N:C OC:C:C:C:C:C:C OC:C:C:C:N:CS OC:C:C:N:C:C:C OC:C:C:N:CCS;17 3 3 1 10 6 3 4 2 1 9 6 5 4 3 1 1 2 2 1 1 2 8 6 3 4 6 1 4 2 1 2 2 1 2 1 1 2 1 1 2 7 6 3 2 6 1 4 1 3 1 4 1 1 2 1 2 2 1 1 1 2 2 1 3 1 1 5 1 2 4 1 2 3 1 4 1 1 2 2 1 4 4 2 3 1 1 2 2 1 1 1 1 1 3 2 1 2 1 1 2 1 5 1 2 3 4 1 1 3 1 4 4 2 1 1 1 1 4 2 2 2 3 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 4 1 1 4 4 4 2 2 1 1 4 2 1 2 4 4 1 2 2 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1
|
|
|
675
|
|
|
676 $$$$
|
|
|
677 Ertapenem
|
|
|
678 NPC 12051113412D
|
|
|
679
|
|
|
680 35 38 0 0 0 0 999 V2000
|
|
|
681 -0.3301 -0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
682 -0.3301 0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
683 -1.0463 0.8708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
684 -1.7542 -0.3708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
685 -1.7588 0.4587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
686 -2.5883 0.4541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
687 -2.5837 -0.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
688 -3.1749 1.0342 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
689 -2.9658 1.8323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
690 -3.9706 0.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
691 -3.4042 0.1542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
692 -3.1638 -0.9620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
693 0.2532 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
694 0.0397 -1.7511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
695 1.0501 -0.7407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
696 -1.0453 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
697 0.3850 0.8655 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
698 1.0988 0.4518 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
699 1.1814 -0.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
700 1.9881 -0.5386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
701 2.4018 0.1752 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
702 1.8507 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
703 3.2224 0.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
704 3.7063 -0.4080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
705 3.5591 1.0133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
706 4.3798 1.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
707 4.8605 0.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
708 5.6804 0.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
709 6.0179 1.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
710 5.5294 1.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
711 4.7112 1.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
712 5.8635 2.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
713 6.6838 2.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
714 5.3773 3.3578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
715 -1.9792 1.2625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
716 2 17 1 0 0 0 0
|
|
|
717 6 8 1 0 0 0 0
|
|
|
718 18 17 1 1 0 0 0
|
|
|
719 18 19 1 0 0 0 0
|
|
|
720 4 5 1 0 0 0 0
|
|
|
721 8 9 1 1 0 0 0
|
|
|
722 8 10 1 0 0 0 0
|
|
|
723 19 20 1 0 0 0 0
|
|
|
724 20 21 1 0 0 0 0
|
|
|
725 21 22 1 0 0 0 0
|
|
|
726 22 18 1 0 0 0 0
|
|
|
727 1 2 2 0 0 0 0
|
|
|
728 21 23 1 1 0 0 0
|
|
|
729 6 11 1 1 0 0 0
|
|
|
730 23 24 2 0 0 0 0
|
|
|
731 2 3 1 0 0 0 0
|
|
|
732 23 25 1 0 0 0 0
|
|
|
733 7 12 2 0 0 0 0
|
|
|
734 25 26 1 0 0 0 0
|
|
|
735 3 5 1 0 0 0 0
|
|
|
736 26 27 2 0 0 0 0
|
|
|
737 1 13 1 0 0 0 0
|
|
|
738 27 28 1 0 0 0 0
|
|
|
739 5 6 1 0 0 0 0
|
|
|
740 28 29 2 0 0 0 0
|
|
|
741 13 14 1 0 0 0 0
|
|
|
742 29 30 1 0 0 0 0
|
|
|
743 6 7 1 0 0 0 0
|
|
|
744 30 31 2 0 0 0 0
|
|
|
745 31 26 1 0 0 0 0
|
|
|
746 13 15 2 0 0 0 0
|
|
|
747 30 32 1 0 0 0 0
|
|
|
748 7 4 1 0 0 0 0
|
|
|
749 32 33 1 0 0 0 0
|
|
|
750 3 16 1 1 0 0 0
|
|
|
751 32 34 2 0 0 0 0
|
|
|
752 4 1 1 0 0 0 0
|
|
|
753 5 35 1 6 0 0 0
|
|
|
754 M END
|
|
|
755 > <Name>
|
|
|
756 Ertapenem
|
|
|
757
|
|
|
758 > <MolecularFormula>
|
|
|
759 C22H25N3O7S
|
|
|
760
|
|
|
761 > <MolecularWeight>
|
|
|
762 475.51
|
|
|
763
|
|
|
764 > <ExactMass>
|
|
|
765 475.1413
|
|
|
766
|
|
|
767 > <HeavyAtoms>
|
|
|
768 33
|
|
|
769
|
|
|
770 > <Rings>
|
|
|
771 4
|
|
|
772
|
|
|
773 > <AromaticRings>
|
|
|
774 1
|
|
|
775
|
|
|
776 > <MolecularVolume>
|
|
|
777 420.74
|
|
|
778
|
|
|
779 > <RotatableBonds>
|
|
|
780 7
|
|
|
781
|
|
|
782 > <HydrogenBondDonors>
|
|
|
783 5
|
|
|
784
|
|
|
785 > <HydrogenBondAcceptors>
|
|
|
786 10
|
|
|
787
|
|
|
788 > <SLogP>
|
|
|
789 2.37
|
|
|
790
|
|
|
791 > <SMR>
|
|
|
792 121.99
|
|
|
793
|
|
|
794 > <TPSA>
|
|
|
795 156.27
|
|
|
796
|
|
|
797 > <Fsp3Carbons>
|
|
|
798 0.45
|
|
|
799
|
|
|
800 > <Sp3Carbons>
|
|
|
801 10
|
|
|
802
|
|
|
803 > <MolecularComplexity>
|
|
|
804 70
|
|
|
805
|
|
|
806 > <PathLengthFingerprints>
|
|
|
807 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;342;NumericalValues;IDsAndValuesString;C N O S C:C C=C C=O CC CN CO CS C:C:C C:CC C:CN C=CC C=CN C=CS CC=O CCC CCN CCO CCS CNC CSC NC=O O=CO C:C:C:C C:C:CC C:C:CN C:CC=O C:CCO C:CNC C=CC=O C=CCC C=CCO C=CNC C=CSC CC=CC CC=CN CC=CS CCC=O CCCC CCCN CCCO CCCS CCNC CCSC CNC=O NC=CS NCC=O NCCN NCCO NCCS C:C:C:C:C C:C:C:CC C:C:C:CN C:C:CC=O C:C:CCO C:C:CNC C:CNC=O C:CNCC C=CCCC C=CNC=O C=CNCC C=CSCC CC:C:CN CC=CC=O CC=CCC CC=CCO CC=CNC CC=CSC CCC=CN CCCC=O CCCCC CCCCN CCCCO CCCCS CCCNC CCCSC CCNC=O CCNCC CCSCC CNC=CS CNCC=O CNCCN CNCCO CNCCS CSC=CN CSCCN NCCC=O NCCCO NCCCS O=CC=CS O=CCCO OCC=CS C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CN C:C:C:CC=O C:C:C:CCO C:C:C:CNC C:C:CNC=O C:C:CNCC C:CNCCC C:CNCCN C=CCCCC C=CCCNC C=CNCCC C=CSCCC C=CSCCN CC:C:CNC CC=CCCC CC=CNC=O CC=CNCC CC=CSCC CCC=CC=O CCC=CCO CCC=CNC CCCCC=O CCCCCC CCCCCN CCCCCO CCCCCS CCCCNC CCCCSC CCCNC=O CCCNCC CCCSCC CCNC=CS CCNCC=O CCNCCN CCNCCO CCNCCS CCSC=CN CCSCCN CNC=CSC CNCCC=O CNCCCN CNCCCO CNCCCS CNCCNC CNCCSC CSC=CC=O CSC=CCO CSCCCN NC:C:CC=O NC:C:CCO NCCCCS O=CCCCS O=CCCNC O=CCNC=O O=CNC=CS O=CNCCO C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CN C:C:C:C:CC=O C:C:C:C:CCO C:C:C:C:CNC C:C:C:CNC=O C:C:C:CNCC C:C:CNCCC C:C:CNCCN C:CNCCCC C:CNCCNC C=CCCCC=O C=CCCCCC C=CCCCCO C=CCCNC=O C=CCCNCC C=CNCCC=O C=CNCCCC C=CNCCCN C=CNCCCO C=CSCCCC C=CSCCCN C=CSCCNC CC:C:C:C:CN CC:C:CNC=O CC:C:CNCC CC=CCCCC CC=CCCNC CC=CNCCC CC=CSCCC CC=CSCCN CCC=CNC=O CCC=CNCC CCCC=CC=O CCCC=CCO CCCC=CNC CCCCCCS CCCCCNC CCCCCSC CCCCNC=O CCCCNCC CCCCSCC CCCNC=CS CCCNCC=O CCCNCCC CCCNCCO CCCSC=CN CCCSCCC CCCSCCN CCNC=CSC CCNCCC=O CCNCCCN CCNCCCO CCNCCCS CCNCCNC CCNCCSC CCSC=CC=O CCSC=CCO CCSC=CNC CCSCCCN CCSCCNC CNC:C:CC=O CNC:C:CCO CNC=CCCN CNCCCCS CNCCCSC CSC=CNC=O CSCCCC=O CSCCCCN NC=CSCCN NCCCCC=O NCCCCCN NCCCCCS NCCNCCS O=CCCCCS O=CCNCCS O=CNCCCO O=CNCCCS OCCCCCS OCCCNCC SC=CNCCC SCCCNCC C:C:C:C:C:CC=O C:C:C:C:C:CCO C:C:C:C:C:CNC C:C:C:C:CNC=O C:C:C:C:CNCC C:C:C:CNCCC C:C:C:CNCCN C:C:CNCCCC C:C:CNCCNC C:CNCCCCC C:CNCCCCS C:CNCCNCC C=CCCCCNC C=CCCNCCC C=CNCCCCC C=CSCCCC=O C=CSCCCCN C=CSCCCNC C=CSCCNCC CC:C:C:C:C:C:C CC:C:C:C:CNC CC:C:CNCCC CC:C:CNCCN CC=CCCCC=O CC=CCCCCC CC=CCCCCO CC=CCCNC=O CC=CNCCC=O CC=CNCCCC CC=CNCCCN CC=CNCCCO CC=CSCCCC CC=CSCCCN CC=CSCCNC CCC=CNCCC CCCCC=CC=O CCCCC=CCO CCCCC=CNC CCCCCCSC CCCCCNCC CCCCCSCC CCCCNC=CS CCCCNCC=O CCCCNCCC CCCCNCCO CCCCSC=CN CCCCSCCC CCCCSCCN CCCNC=CSC CCCNCCCO CCCNCCCS CCCSC=CC=O CCCSC=CCO CCCSC=CNC CCCSCCCN CCCSCCNC CCNC:C:CC=O CCNC:C:CCO CCNC=CSCC CCNCCSCC CCSC=CNC=O CCSCCCC=O CCSCCCCN CCSCCCNC CNC=CSCCN CNCCC=CC=O CNCCC=CCO CNCCCCCN CNCCCCCS CNCCCCSC CNCCNCCS CNCCSC=CN CSC=CNCCC CSCCCCC=O CSCCCCCN CSCCCCCO CSCCCNC=O CSCCCNCC CSCCNCC=O CSCCNCCN NC:C:C:C:C:C:C NC:C:C:C:CC=O NC:C:C:C:CCO NC=CSCCCN NCCCCCNC NCCCSCCN NCCSC=CC=O NCCSC=CCO O=CC:C:CNC=O O=CC=CCCNC O=CCCCCNC O=CCCNC=CS O=CCCNCC=O O=CCCNCCO O=CCNCCCN O=CCNCCCO O=CCNCCCS O=CNC:C:CCO O=CNC=CCCN OCC=CCCNC OCCCNC=CS OCCCNCCO OCCNCCCN OCCNCCCS SC=CNCCCN SCCCCCNC;22 3 7 1 6 1 4 13 7 3 2 6 2 2 2 1 1 4 11 8 4 3 5 1 2 2 6 2 2 2 2 2 1 2 1 2 1 1 1 1 3 8 8 2 3 10 3 3 1 2 1 1 1 6 2 2 2 2 2 2 2 1 1 2 2 1 1 2 1 1 1 1 3 6 3 1 2 11 3 2 5 2 2 3 2 2 1 1 1 1 2 2 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 4 1 1 1 1 1 2 2 2 2 1 3 2 3 2 2 7 2 3 8 5 2 4 1 3 1 2 1 2 1 1 3 3 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 2 2 1 1 1 3 1 1 1 1 5 2 1 5 3 4 5 2 5 1 2 2 2 1 1 3 1 1 1 2 2 4 3 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 2 1 1 2 4 2 3 2 3 1 3 1 4 2 1 1 1 2 3 2 1 1 4 1 2 1 1 5 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1
|
|
|
808
|
|
|
809 $$$$
|
|
|
810 Reboxetine
|
|
|
811 NPC 12051113412D
|
|
|
812
|
|
|
813 23 25 0 0 1 0 999 V2000
|
|
|
814 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
815 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
816 -1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
817 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
818 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
819 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
820 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
821 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
822 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
823 -2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
824 -3.5724 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
825 -4.2868 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
826 -5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
827 -5.7158 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
828 -5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
829 -5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
830 -4.2868 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
831 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
832 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
833 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
834 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
835 -4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
836 -4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
837 1 2 1 0 0 0 0
|
|
|
838 2 3 1 0 0 0 0
|
|
|
839 3 4 1 0 0 0 0
|
|
|
840 4 5 2 0 0 0 0
|
|
|
841 5 6 1 0 0 0 0
|
|
|
842 6 7 2 0 0 0 0
|
|
|
843 7 8 1 0 0 0 0
|
|
|
844 8 9 2 0 0 0 0
|
|
|
845 4 9 1 0 0 0 0
|
|
|
846 9 10 1 0 0 0 0
|
|
|
847 11 10 1 6 0 0 0
|
|
|
848 12 11 1 1 0 0 0
|
|
|
849 12 13 1 0 0 0 0
|
|
|
850 13 14 1 0 0 0 0
|
|
|
851 14 15 1 0 0 0 0
|
|
|
852 15 16 1 0 0 0 0
|
|
|
853 16 17 1 0 0 0 0
|
|
|
854 12 17 1 0 0 0 0
|
|
|
855 11 18 1 0 0 0 0
|
|
|
856 18 19 2 0 0 0 0
|
|
|
857 19 20 1 0 0 0 0
|
|
|
858 20 21 2 0 0 0 0
|
|
|
859 21 22 1 0 0 0 0
|
|
|
860 22 23 2 0 0 0 0
|
|
|
861 18 23 1 0 0 0 0
|
|
|
862 M END
|
|
|
863 > <Name>
|
|
|
864 Reboxetine
|
|
|
865
|
|
|
866 > <MolecularFormula>
|
|
|
867 C19H23NO3
|
|
|
868
|
|
|
869 > <MolecularWeight>
|
|
|
870 313.39
|
|
|
871
|
|
|
872 > <ExactMass>
|
|
|
873 313.1678
|
|
|
874
|
|
|
875 > <HeavyAtoms>
|
|
|
876 23
|
|
|
877
|
|
|
878 > <Rings>
|
|
|
879 3
|
|
|
880
|
|
|
881 > <AromaticRings>
|
|
|
882 2
|
|
|
883
|
|
|
884 > <MolecularVolume>
|
|
|
885 299.91
|
|
|
886
|
|
|
887 > <RotatableBonds>
|
|
|
888 6
|
|
|
889
|
|
|
890 > <HydrogenBondDonors>
|
|
|
891 1
|
|
|
892
|
|
|
893 > <HydrogenBondAcceptors>
|
|
|
894 4
|
|
|
895
|
|
|
896 > <SLogP>
|
|
|
897 4.62
|
|
|
898
|
|
|
899 > <SMR>
|
|
|
900 92.50
|
|
|
901
|
|
|
902 > <TPSA>
|
|
|
903 41.79
|
|
|
904
|
|
|
905 > <Fsp3Carbons>
|
|
|
906 0.37
|
|
|
907
|
|
|
908 > <Sp3Carbons>
|
|
|
909 7
|
|
|
910
|
|
|
911 > <MolecularComplexity>
|
|
|
912 57
|
|
|
913
|
|
|
914 > <PathLengthFingerprints>
|
|
|
915 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;144;NumericalValues;IDsAndValuesString;C N O C:C CC CN CO C:C:C C:CC C:CO CCC CCN CCO CNC COC C:C:C:C C:C:CC C:C:CO C:CCC C:CCO C:COC CCCC CCCN CCCO CCNC CCOC NCCO OC:CO OCCO C:C:C:C:C C:C:C:CC C:C:C:CO C:C:CCC C:C:CCO C:C:COC C:CCCC C:CCCO C:CCOC C:COCC CCCCN CCCNC CCCOC CCNCC CCOCC CNCCO COC:CO COCCN COCCO NCCCO C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CO C:C:C:CCC C:C:C:CCO C:C:C:COC C:C:CCCC C:C:CCCO C:C:CCOC C:C:COCC C:CCCCN C:CCCOC C:CCOC:C C:COCCC C:COCCO CCCCNC CCCNCC CCCOCC CCOC:CO CCOCCN CCOCCO CNCCCO CNCCOC COC:COC COCCCN COCCOC C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CO C:C:C:C:CCC C:C:C:C:CCO C:C:C:C:COC C:C:C:CCCC C:C:C:CCCO C:C:C:CCOC C:C:C:COCC C:C:CCCCN C:C:CCCOC C:C:CCOC:C C:C:COCC:C C:C:COCCC C:C:COCCO C:CCCCNC C:CCCOCC C:CCOC:CO C:COCCCN C:COCCOC CCCCNCC CCCOC:CO CCCOCCN CCNCCCO CCNCCOC CCOC:COC CCOCCNC CCOCCOC CNCCCOC NCCOCCO OC:COCCO C:C:C:C:C:CCC C:C:C:C:C:CCO C:C:C:C:C:COC C:C:C:C:CCCC C:C:C:C:CCCO C:C:C:C:CCOC C:C:C:C:COCC C:C:C:CCCCN C:C:C:CCCOC C:C:C:CCOC:C C:C:C:COCC:C C:C:C:COCCC C:C:C:COCCO C:C:CCCCNC C:C:CCCOCC C:C:CCOC:C:C C:C:CCOC:CO C:C:COCCCN C:C:COCCOC C:CCCCNCC C:CCCOCCN C:CCOC:COC C:COCCCNC C:COCCOCC CC:C:C:C:C:C:C CCCNCCOC CCCOC:COC CCCOCCNC CCNCCCOC CCOC:COCC CNCCOCCO COC:COCCO COCCOC:CO COCCOCCN NCCCOC:CO OC:C:C:C:C:C:C OC:C:C:C:C:CO;19 1 3 12 5 2 6 12 2 4 2 2 6 1 3 12 2 4 2 2 4 1 1 2 2 6 2 1 1 12 2 4 2 2 4 2 2 2 6 1 1 2 1 2 2 2 2 2 1 2 2 4 2 2 4 2 2 2 6 2 2 4 2 2 1 1 1 3 1 1 1 1 1 1 1 2 1 2 2 2 4 2 2 2 6 2 2 4 4 2 2 2 2 2 2 2 1 1 1 1 1 3 1 1 1 1 1 1 1 2 2 2 2 6 2 2 4 4 2 2 2 2 4 2 2 2 2 2 2 2 2 1 1 1 1 1 2 1 1 1 1 1 2 1
|
|
|
916
|
|
|
917 $$$$
|
|
|
918 Vernakalant
|
|
|
919 NPC 12051113412D
|
|
|
920
|
|
|
921 25 27 0 0 1 0 999 V2000
|
|
|
922 -3.4879 2.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
923 -3.4848 1.5086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
924 -2.7689 1.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
925 -2.0559 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
926 -1.3399 1.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
927 -1.3369 0.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
928 -0.6209 -0.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
929 0.0920 0.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
930 0.8080 -0.1257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
931 1.5209 0.2894 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
932 1.5179 1.1144 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
933 2.2309 1.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
934 2.9469 1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
935 2.9499 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
936 2.2369 -0.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
937 -2.0499 -0.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
938 -2.7658 0.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
939 -3.4788 -0.1414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
940 -3.4758 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
941 0.8019 1.5243 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
942 0.0269 1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
943 -0.4816 1.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
944 -0.0208 2.5754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
945 -0.3036 3.3504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
946 0.7724 2.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
947 1 2 1 0 0 0 0
|
|
|
948 2 3 1 0 0 0 0
|
|
|
949 3 4 1 0 0 0 0
|
|
|
950 4 5 2 0 0 0 0
|
|
|
951 5 6 1 0 0 0 0
|
|
|
952 6 7 1 0 0 0 0
|
|
|
953 7 8 1 0 0 0 0
|
|
|
954 8 9 1 0 0 0 0
|
|
|
955 10 9 1 1 0 0 0
|
|
|
956 10 11 1 0 0 0 0
|
|
|
957 11 12 1 0 0 0 0
|
|
|
958 12 13 1 0 0 0 0
|
|
|
959 13 14 1 0 0 0 0
|
|
|
960 14 15 1 0 0 0 0
|
|
|
961 10 15 1 0 0 0 0
|
|
|
962 6 16 2 0 0 0 0
|
|
|
963 16 17 1 0 0 0 0
|
|
|
964 3 17 2 0 0 0 0
|
|
|
965 17 18 1 0 0 0 0
|
|
|
966 18 19 1 0 0 0 0
|
|
|
967 20 21 1 0 0 0 0
|
|
|
968 21 22 1 0 0 0 0
|
|
|
969 23 22 1 0 0 0 0
|
|
|
970 23 24 1 1 0 0 0
|
|
|
971 23 25 1 0 0 0 0
|
|
|
972 20 25 1 0 0 0 0
|
|
|
973 11 20 1 6 0 0 0
|
|
|
974 M END
|
|
|
975 > <Name>
|
|
|
976 Vernakalant
|
|
|
977
|
|
|
978 > <MolecularFormula>
|
|
|
979 C20H31NO4
|
|
|
980
|
|
|
981 > <MolecularWeight>
|
|
|
982 349.46
|
|
|
983
|
|
|
984 > <ExactMass>
|
|
|
985 349.2253
|
|
|
986
|
|
|
987 > <HeavyAtoms>
|
|
|
988 25
|
|
|
989
|
|
|
990 > <Rings>
|
|
|
991 3
|
|
|
992
|
|
|
993 > <AromaticRings>
|
|
|
994 1
|
|
|
995
|
|
|
996 > <MolecularVolume>
|
|
|
997 344.82
|
|
|
998
|
|
|
999 > <RotatableBonds>
|
|
|
1000 7
|
|
|
1001
|
|
|
1002 > <HydrogenBondDonors>
|
|
|
1003 1
|
|
|
1004
|
|
|
1005 > <HydrogenBondAcceptors>
|
|
|
1006 5
|
|
|
1007
|
|
|
1008 > <SLogP>
|
|
|
1009 4.35
|
|
|
1010
|
|
|
1011 > <SMR>
|
|
|
1012 100.45
|
|
|
1013
|
|
|
1014 > <TPSA>
|
|
|
1015 51.16
|
|
|
1016
|
|
|
1017 > <Fsp3Carbons>
|
|
|
1018 0.70
|
|
|
1019
|
|
|
1020 > <Sp3Carbons>
|
|
|
1021 14
|
|
|
1022
|
|
|
1023 > <MolecularComplexity>
|
|
|
1024 58
|
|
|
1025
|
|
|
1026 > <PathLengthFingerprints>
|
|
|
1027 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;130;NumericalValues;IDsAndValuesString;C N O C:C CC CN CO C:C:C C:CC C:CO CCC CCN CCO CNC COC C:C:C:C C:C:CC C:C:CO C:CCC C:COC CCCC CCCN CCCO CCNC CCOC NCCO OC:CO C:C:C:C:C C:C:C:CC C:C:C:CO C:C:CCC C:C:COC C:CCCO CC:C:CO CCCCC CCCCN CCCCO CCCNC CCCOC CCNCC CCOCC CNCCO COC:CO COCCN NCCCO C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CO C:C:C:CCC C:C:C:COC C:C:CCCO C:CCCOC CC:C:C:CO CC:C:COC CCC:C:CO CCCCCC CCCCCN CCCCCO CCCCNC CCCCOC CCCNCC CCCOCC CCNCCO CCOCCN CNCCCO CNCCOC COC:COC C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CO C:C:C:C:CCC C:C:C:C:COC C:C:C:CCCO C:C:CCCOC C:CCCOCC CC:C:C:C:CO CC:C:C:COC CCC:C:C:CO CCC:C:COC CCCCCCC CCCCCCN CCCCCCO CCCCCNC CCCCCOC CCCCNCC CCCCOCC CCCNCCC CCCNCCO CCCOCCC CCCOCCN CCNCCCO CCNCCOC CCOCCNC CNCCCCN OC:C:CCCO OCCCNCC OCCNCCO C:C:C:C:C:CCC C:C:C:C:C:COC C:C:C:C:CCCO C:C:C:CCCOC C:C:CCCOCC C:CCCOCCC C:CCCOCCN CC:C:C:C:C:C:C CC:C:C:C:COC CCC:C:C:C:CO CCC:C:C:COC CCCCCCNC CCCCCCOC CCCCCNCC CCCCCOCC CCCCNCCC CCCCNCCO CCCCOCCC CCCNCCCO CCCNCCOC CCCOCCNC CCNCCCCN CCNCCOCC COC:C:CCCO COCCC:C:CO COCCNCCO NCCCCCCC NCCCCCCO OC:C:C:C:C:C:C OC:C:C:C:C:CO OC:C:C:CCCO OCCCCCCC OCCCNCCO;20 1 4 6 11 3 7 6 2 4 9 4 5 3 3 6 2 4 2 4 7 4 4 8 3 2 1 6 2 4 2 4 2 1 6 3 2 6 3 4 2 4 2 1 1 1 2 4 2 4 2 2 2 1 1 1 2 2 6 2 8 4 5 1 1 2 1 1 1 2 2 4 2 2 4 1 2 2 1 1 1 1 4 2 6 2 4 4 2 1 2 2 2 1 1 1 1 1 2 2 2 4 4 2 1 1 1 2 2 1 4 2 6 3 2 2 2 2 2 2 1 1 1 1 1 2 1 2 1 1
|
|
|
1028
|
|
|
1029 $$$$
|
|
|
1030 Solabegron
|
|
|
1031 NPC 12051113412D
|
|
|
1032
|
|
|
1033 29 31 0 0 0 0 999 V2000
|
|
|
1034 4.1624 -1.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1035 4.8769 -0.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1036 4.8769 0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1037 4.1624 0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1038 3.4479 0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1039 3.4479 -0.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1040 5.5914 0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1041 2.7335 0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1042 2.0190 0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1043 2.7335 1.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1044 2.0190 1.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1045 1.3045 1.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1046 1.3045 0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1047 -0.1244 0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1048 -0.8389 0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1049 -2.2678 0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1050 -2.9823 0.5014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
1051 -3.6968 0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1052 -5.1257 0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1053 -4.4112 0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1054 -3.6968 -0.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1055 -4.4112 -1.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1056 -5.1257 -0.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1057 6.3058 0.0889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1058 5.5914 1.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1059 -2.9823 1.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1060 -4.4112 -1.9736 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1061 0.5901 0.0889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1062 -1.5534 0.5014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1063 1 2 2 0 0 0 0
|
|
|
1064 1 6 1 0 0 0 0
|
|
|
1065 2 3 1 0 0 0 0
|
|
|
1066 3 4 2 0 0 0 0
|
|
|
1067 4 5 1 0 0 0 0
|
|
|
1068 5 6 2 0 0 0 0
|
|
|
1069 3 7 1 0 0 0 0
|
|
|
1070 7 25 1 0 0 0 0
|
|
|
1071 7 24 2 0 0 0 0
|
|
|
1072 5 8 1 0 0 0 0
|
|
|
1073 9 8 2 0 0 0 0
|
|
|
1074 8 10 1 0 0 0 0
|
|
|
1075 9 13 1 0 0 0 0
|
|
|
1076 10 11 2 0 0 0 0
|
|
|
1077 11 12 1 0 0 0 0
|
|
|
1078 12 13 2 0 0 0 0
|
|
|
1079 13 28 1 0 0 0 0
|
|
|
1080 28 14 1 0 0 0 0
|
|
|
1081 14 15 1 0 0 0 0
|
|
|
1082 15 29 1 0 0 0 0
|
|
|
1083 29 16 1 0 0 0 0
|
|
|
1084 16 17 1 0 0 0 0
|
|
|
1085 17 18 1 0 0 0 0
|
|
|
1086 20 18 2 0 0 0 0
|
|
|
1087 18 21 1 0 0 0 0
|
|
|
1088 19 20 1 0 0 0 0
|
|
|
1089 19 23 2 0 0 0 0
|
|
|
1090 21 22 2 0 0 0 0
|
|
|
1091 22 23 1 0 0 0 0
|
|
|
1092 17 26 1 1 0 0 0
|
|
|
1093 22 27 1 0 0 0 0
|
|
|
1094 M END
|
|
|
1095 > <Name>
|
|
|
1096 Solabegron
|
|
|
1097
|
|
|
1098 > <MolecularFormula>
|
|
|
1099 C23H23ClN2O3
|
|
|
1100
|
|
|
1101 > <MolecularWeight>
|
|
|
1102 410.89
|
|
|
1103
|
|
|
1104 > <ExactMass>
|
|
|
1105 410.1397
|
|
|
1106
|
|
|
1107 > <HeavyAtoms>
|
|
|
1108 29
|
|
|
1109
|
|
|
1110 > <Rings>
|
|
|
1111 3
|
|
|
1112
|
|
|
1113 > <AromaticRings>
|
|
|
1114 3
|
|
|
1115
|
|
|
1116 > <MolecularVolume>
|
|
|
1117 373.86
|
|
|
1118
|
|
|
1119 > <RotatableBonds>
|
|
|
1120 9
|
|
|
1121
|
|
|
1122 > <HydrogenBondDonors>
|
|
|
1123 4
|
|
|
1124
|
|
|
1125 > <HydrogenBondAcceptors>
|
|
|
1126 5
|
|
|
1127
|
|
|
1128 > <SLogP>
|
|
|
1129 5.29
|
|
|
1130
|
|
|
1131 > <SMR>
|
|
|
1132 118.08
|
|
|
1133
|
|
|
1134 > <TPSA>
|
|
|
1135 81.59
|
|
|
1136
|
|
|
1137 > <Fsp3Carbons>
|
|
|
1138 0.17
|
|
|
1139
|
|
|
1140 > <Sp3Carbons>
|
|
|
1141 4
|
|
|
1142
|
|
|
1143 > <MolecularComplexity>
|
|
|
1144 54
|
|
|
1145
|
|
|
1146 > <PathLengthFingerprints>
|
|
|
1147 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;141;NumericalValues;IDsAndValuesString;C Cl N O C:C C=O CC CCl CN CO C:C:C C:CC C:CCl C:CN CC=O CCC CCN CCO CNC O=CO C:C:C:C C:C:CC C:C:CCl C:C:CN C:CC:C C:CC=O C:CCC C:CCO C:CNC CCCN CCNC NCCN NCCO C:C:C:C:C C:C:C:CC C:C:C:CCl C:C:C:CN C:C:CC:C C:C:CC=O C:C:CCC C:C:CCO C:C:CNC C:CCCN C:CNCC CC:C:CC CC:C:CCl CC:C:CN CCCNC CCNCC CNCCN CNCCO C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CCl C:C:C:C:CN C:C:C:CC:C C:C:C:CC=O C:C:C:CCC C:C:C:CCO C:C:C:CNC C:C:CC:C:C C:C:CCCN C:C:CNCC C:CC:C:CC C:CC:C:CN C:CCCNC C:CNCCN CC:C:CC=O CC:C:CCO CC:C:CNC CCC:C:CCl CCCNCC CCNCCN CCNCCO CNCCNC ClC:C:CCO C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CCl C:C:C:C:C:CN C:C:C:C:CC:C C:C:C:C:CC=O C:C:C:C:CCC C:C:C:C:CCO C:C:C:C:CNC C:C:C:CC:C:C C:C:C:CCCN C:C:C:CNCC C:C:CC:C:CC C:C:CC:C:CN C:C:CCCNC C:C:CNCCN C:CC:C:CC=O C:CC:C:CCO C:CC:C:CNC C:CCCNCC C:CNCCNC CC:C:C:C:CC CC:C:C:C:CCl CC:C:C:C:CN CC:C:CNCC CCCNCCN CCNCCNC ClC:C:CCCN NCCNCCO C:C:C:C:C:CC:C C:C:C:C:C:CC=O C:C:C:C:C:CCC C:C:C:C:C:CCO C:C:C:C:C:CNC C:C:C:C:CC:C:C C:C:C:C:CCCN C:C:C:C:CNCC C:C:C:CC:C:C:C C:C:C:CC:C:CC C:C:C:CC:C:CN C:C:C:CCCNC C:C:C:CNCCN C:C:CC:C:CC=O C:C:CC:C:CCO C:C:CC:C:CNC C:C:CCCNCC C:C:CNCCNC C:CC:C:C:C:CC C:CC:C:C:C:CN C:CC:C:CNCC C:CCCNCCN C:CNCCNCC CC:C:C:C:C:C:C CC:C:C:C:CC=O CC:C:C:C:CCO CC:C:C:C:CNC CC:C:CC:C:CN CC:C:CNCCN CCC:C:C:C:CCl CCCNCCNC CNCCC:C:CCl CNCCNCCO ClC:C:C:C:C:C:C ClC:C:C:C:CCO NC:C:C:C:C:C:C;23 1 2 3 18 1 5 1 4 2 18 8 2 2 1 1 3 3 2 1 18 8 2 2 4 2 2 4 2 1 3 1 1 18 8 2 2 8 2 2 4 2 2 2 1 1 1 1 1 2 1 3 8 2 2 8 2 2 4 2 4 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 3 4 1 1 8 2 2 4 2 8 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 4 1 1 2 1 8 2 2 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 1 1 1 1 1 1 1 1 1 1 1 1
|
|
|
1148
|
|
|
1149 $$$$
|
|
|
1150 Rotigaptide
|
|
|
1151 NPC 12051113412D
|
|
|
1152
|
|
|
1153 44 46 0 0 0 0 999 V2000
|
|
|
1154 2.0000 -15.8920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1155 1.3326 -16.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1156 1.5875 -17.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1157 2.4125 -17.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1158 2.6674 -16.3769 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
1159 2.0000 -15.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1160 3.4521 -16.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1161 2.7145 -14.6545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1162 1.2855 -14.6545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
1163 0.5711 -15.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1164 1.2855 -13.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1165 -0.1434 -14.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1166 -0.8579 -15.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1167 -0.1434 -13.8295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1168 0.8217 -13.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1169 -0.4650 -12.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1170 -0.0011 -13.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1171 1.1806 -12.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1172 0.7167 -11.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1173 -0.1060 -11.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1174 -0.5699 -11.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1175 3.6236 -15.3150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1176 4.0651 -16.6740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1177 3.4932 -13.9865 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
1178 3.0758 -14.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1179 4.3795 -14.9846 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
1180 4.2989 -14.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1181 5.0912 -15.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1182 5.8085 -14.9944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1183 5.0855 -16.2270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1184 6.5201 -15.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1185 7.2374 -15.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1186 7.9490 -15.4215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1187 7.2430 -14.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1188 8.6663 -15.0139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
1189 9.3779 -15.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1190 8.6719 -14.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1191 10.0952 -15.0237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1192 9.3723 -16.2563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1193 10.8068 -15.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1194 11.5241 -15.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1195 12.2357 -15.4509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1196 11.5297 -14.2085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1197 3.1628 -13.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1198 1 2 1 0 0 0 0
|
|
|
1199 2 3 1 0 0 0 0
|
|
|
1200 3 4 1 0 0 0 0
|
|
|
1201 4 5 1 0 0 0 0
|
|
|
1202 1 5 1 0 0 0 0
|
|
|
1203 1 6 1 0 0 0 0
|
|
|
1204 5 7 1 1 0 0 0
|
|
|
1205 6 8 2 0 0 0 0
|
|
|
1206 6 9 1 0 0 0 0
|
|
|
1207 9 10 1 0 0 0 0
|
|
|
1208 9 11 1 6 0 0 0
|
|
|
1209 10 12 1 0 0 0 0
|
|
|
1210 12 13 1 0 0 0 0
|
|
|
1211 12 14 2 0 0 0 0
|
|
|
1212 11 15 1 0 0 0 0
|
|
|
1213 17 15 1 0 0 0 0
|
|
|
1214 15 18 2 0 0 0 0
|
|
|
1215 16 17 2 0 0 0 0
|
|
|
1216 18 19 1 0 0 0 0
|
|
|
1217 19 20 2 0 0 0 0
|
|
|
1218 16 20 1 0 0 0 0
|
|
|
1219 20 21 1 0 0 0 0
|
|
|
1220 7 22 1 0 0 0 0
|
|
|
1221 7 23 2 0 0 0 0
|
|
|
1222 25 22 1 0 0 0 0
|
|
|
1223 22 26 1 0 0 0 0
|
|
|
1224 24 25 1 0 0 0 0
|
|
|
1225 26 27 1 0 0 0 0
|
|
|
1226 24 27 1 0 0 0 0
|
|
|
1227 26 28 1 6 0 0 0
|
|
|
1228 28 29 1 0 0 0 0
|
|
|
1229 28 30 2 0 0 0 0
|
|
|
1230 29 31 1 0 0 0 0
|
|
|
1231 31 32 1 0 0 0 0
|
|
|
1232 32 33 1 0 0 0 0
|
|
|
1233 32 34 2 0 0 0 0
|
|
|
1234 33 35 1 0 0 0 0
|
|
|
1235 35 36 1 0 0 0 0
|
|
|
1236 35 37 1 6 0 0 0
|
|
|
1237 36 38 1 0 0 0 0
|
|
|
1238 36 39 2 0 0 0 0
|
|
|
1239 38 40 1 0 0 0 0
|
|
|
1240 40 41 1 0 0 0 0
|
|
|
1241 41 42 1 0 0 0 0
|
|
|
1242 41 43 2 0 0 0 0
|
|
|
1243 24 44 1 1 0 0 0
|
|
|
1244 M END
|
|
|
1245 > <Name>
|
|
|
1246 Rotigaptide
|
|
|
1247
|
|
|
1248 > <MolecularFormula>
|
|
|
1249 C28H39N7O9
|
|
|
1250
|
|
|
1251 > <MolecularWeight>
|
|
|
1252 617.65
|
|
|
1253
|
|
|
1254 > <ExactMass>
|
|
|
1255 617.2809
|
|
|
1256
|
|
|
1257 > <HeavyAtoms>
|
|
|
1258 44
|
|
|
1259
|
|
|
1260 > <Rings>
|
|
|
1261 3
|
|
|
1262
|
|
|
1263 > <AromaticRings>
|
|
|
1264 1
|
|
|
1265
|
|
|
1266 > <MolecularVolume>
|
|
|
1267 574.69
|
|
|
1268
|
|
|
1269 > <RotatableBonds>
|
|
|
1270 12
|
|
|
1271
|
|
|
1272 > <HydrogenBondDonors>
|
|
|
1273 7
|
|
|
1274
|
|
|
1275 > <HydrogenBondAcceptors>
|
|
|
1276 16
|
|
|
1277
|
|
|
1278 > <SLogP>
|
|
|
1279 -0.81
|
|
|
1280
|
|
|
1281 > <SMR>
|
|
|
1282 157.61
|
|
|
1283
|
|
|
1284 > <TPSA>
|
|
|
1285 240.57
|
|
|
1286
|
|
|
1287 > <Fsp3Carbons>
|
|
|
1288 0.54
|
|
|
1289
|
|
|
1290 > <Sp3Carbons>
|
|
|
1291 15
|
|
|
1292
|
|
|
1293 > <MolecularComplexity>
|
|
|
1294 61
|
|
|
1295
|
|
|
1296 > <PathLengthFingerprints>
|
|
|
1297 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;140;NumericalValues;IDsAndValuesString;C N O C:C C=O CC CN CO C:C:C C:CC C:CO CC=O CCC CCN CCO CNC NC=O C:C:C:C C:C:CC C:C:CO C:CCC CCC=O CCCC CCCN CCCO CCNC CNC=O NCC=O NCCN NCCO C:C:C:C:C C:C:C:CC C:C:C:CO C:C:CCC C:CCCC C:CCCN CCCC=O CCCCC CCCCN CCCCO CCCNC CCNC=O CCNCC CNCC=O CNCCN CNCCO NCCCO C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CO C:C:C:CCC C:C:CCCC C:C:CCCN C:CCCC=O C:CCCCN C:CCCNC CC:C:C:CO CCCCC=O CCCCCN CCCCNC CCCNC=O CCCNCC CCNCC=O CCNCCN CCNCCO CNCCCO CNCCNC NCCCCO NCCNC=O O=CCCCO O=CCNC=O O=CNCCO C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CO C:C:C:C:CCC C:C:C:CCCC C:C:C:CCCN C:C:CCCC=O C:C:CCCCN C:C:CCCNC C:CCCCNC C:CCCNC=O C:CCCNCC CCC:C:C:CO CCCCCNC CCCCNC=O CCCCNCC CCCNCC=O CCCNCCC CCCNCCN CCCNCCO CCNCCCO CCNCCNC CNCCCCN CNCCCCO CNCCNC=O NCCCCC=O NCCCCCN NCCNCC=O NCCNCCN NCCNCCO O=CCNCCO O=CNCCCO OCCCNCC C:C:C:C:C:CCC C:C:C:C:CCCC C:C:C:C:CCCN C:C:C:CCCC=O C:C:C:CCCCN C:C:C:CCCNC C:C:CCCCNC C:C:CCCNC=O C:C:CCCNCC C:CCCCNCC CC:C:C:C:C:C:C CCCC:C:C:CO CCCCCNC=O CCCCCNCC CCCCNCC=O CCCCNCCC CCCCNCCN CCCCNCCO CCCNCCCO CCCNCCNC CCNCCCCN CCNCCCCO CCNCCNC=O CCNCCNCC CNCCCCC=O CNCCCCCN CNCCNCC=O CNCCNCCN CNCCNCCO NCCC:C:C:CO NCCCCCNC NCCNCCCO O=CCCCCNC O=CNCCCCN OC:C:C:C:C:C:C;28 7 9 6 7 16 15 2 6 2 2 7 9 19 2 10 7 6 2 2 2 4 5 9 1 26 8 6 6 1 6 2 2 2 2 2 3 2 5 1 11 12 14 8 15 2 1 1 2 2 2 2 2 2 2 2 2 2 4 9 5 13 8 18 2 2 10 1 6 1 6 1 1 1 1 2 2 2 2 2 2 4 2 2 2 7 2 9 4 4 8 1 1 24 2 1 7 2 2 5 5 2 1 1 1 1 2 2 2 2 2 4 2 2 6 1 2 2 6 3 6 5 1 1 10 2 1 10 14 2 4 7 12 3 2 3 1 2 2 1
|
|
|
1298
|
|
|
1299 $$$$
|
|
|
1300 Methynodiol diacetate
|
|
|
1301 NPC 12051113412D
|
|
|
1302
|
|
|
1303 33 36 0 0 0 0 999 V2000
|
|
|
1304 -0.4946 -1.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1305 -0.4946 -0.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1306 0.2198 -0.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1307 0.2198 -1.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1308 0.9344 -1.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1309 1.6488 -1.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1310 2.3633 -1.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1311 2.3633 -0.6508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
1312 3.0777 -0.2383 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
1313 3.8624 -0.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1314 4.3473 0.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1315 3.8624 0.8417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
1316 4.6101 1.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1317 5.3577 1.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1318 3.0777 0.5867 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
1319 3.0777 1.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1320 2.3633 0.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1321 1.6488 0.5867 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
1322 1.6488 -0.2383 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
1323 0.9344 -0.6508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
1324 0.9344 0.1742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1325 -1.9236 -1.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1326 -2.6380 -1.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1327 -1.9236 -0.6508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1328 -1.2091 -1.8883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1329 4.2543 2.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1330 4.0566 3.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1331 5.0512 1.9948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1332 3.6628 1.6421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1333 0.9344 0.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1334 1.6488 -1.0633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1335 2.3633 0.1742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1336 3.0777 -1.0633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1337 1 2 1 0 0 0 0
|
|
|
1338 2 3 1 0 0 0 0
|
|
|
1339 1 4 1 0 0 0 0
|
|
|
1340 4 5 2 0 0 0 0
|
|
|
1341 5 6 1 0 0 0 0
|
|
|
1342 6 7 1 0 0 0 0
|
|
|
1343 7 8 1 0 0 0 0
|
|
|
1344 8 9 1 0 0 0 0
|
|
|
1345 9 10 1 0 0 0 0
|
|
|
1346 10 11 1 0 0 0 0
|
|
|
1347 11 12 1 0 0 0 0
|
|
|
1348 12 13 1 6 0 0 0
|
|
|
1349 13 14 3 0 0 0 0
|
|
|
1350 12 15 1 0 0 0 0
|
|
|
1351 9 15 1 0 0 0 0
|
|
|
1352 15 16 1 1 0 0 0
|
|
|
1353 15 17 1 0 0 0 0
|
|
|
1354 17 18 1 0 0 0 0
|
|
|
1355 18 19 1 0 0 0 0
|
|
|
1356 8 19 1 0 0 0 0
|
|
|
1357 19 20 1 0 0 0 0
|
|
|
1358 3 20 1 0 0 0 0
|
|
|
1359 5 20 1 0 0 0 0
|
|
|
1360 20 21 1 1 0 0 0
|
|
|
1361 22 23 1 0 0 0 0
|
|
|
1362 22 24 2 0 0 0 0
|
|
|
1363 22 25 1 0 0 0 0
|
|
|
1364 1 25 1 0 0 0 0
|
|
|
1365 26 27 1 0 0 0 0
|
|
|
1366 26 28 2 0 0 0 0
|
|
|
1367 26 29 1 0 0 0 0
|
|
|
1368 12 29 1 1 0 0 0
|
|
|
1369 18 30 1 1 0 0 0
|
|
|
1370 19 31 1 6 0 0 0
|
|
|
1371 8 32 1 1 0 0 0
|
|
|
1372 9 33 1 6 0 0 0
|
|
|
1373 M END
|
|
|
1374 > <Name>
|
|
|
1375 Methynodiol diacetate
|
|
|
1376
|
|
|
1377 > <MolecularFormula>
|
|
|
1378 C25H34O4
|
|
|
1379
|
|
|
1380 > <MolecularWeight>
|
|
|
1381 398.54
|
|
|
1382
|
|
|
1383 > <ExactMass>
|
|
|
1384 398.2457
|
|
|
1385
|
|
|
1386 > <HeavyAtoms>
|
|
|
1387 29
|
|
|
1388
|
|
|
1389 > <Rings>
|
|
|
1390 4
|
|
|
1391
|
|
|
1392 > <AromaticRings>
|
|
|
1393 0
|
|
|
1394
|
|
|
1395 > <MolecularVolume>
|
|
|
1396 413.58
|
|
|
1397
|
|
|
1398 > <RotatableBonds>
|
|
|
1399 4
|
|
|
1400
|
|
|
1401 > <HydrogenBondDonors>
|
|
|
1402 0
|
|
|
1403
|
|
|
1404 > <HydrogenBondAcceptors>
|
|
|
1405 4
|
|
|
1406
|
|
|
1407 > <SLogP>
|
|
|
1408 5.24
|
|
|
1409
|
|
|
1410 > <SMR>
|
|
|
1411 111.54
|
|
|
1412
|
|
|
1413 > <TPSA>
|
|
|
1414 52.60
|
|
|
1415
|
|
|
1416 > <Fsp3Carbons>
|
|
|
1417 0.76
|
|
|
1418
|
|
|
1419 > <Sp3Carbons>
|
|
|
1420 19
|
|
|
1421
|
|
|
1422 > <MolecularComplexity>
|
|
|
1423 38
|
|
|
1424
|
|
|
1425 > <PathLengthFingerprints>
|
|
|
1426 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;79;NumericalValues;IDsAndValuesString;C O C#C C=C C=O CC CO C#CC C=CC CC=O CCC CCO COC O=CO C#CCC C#CCO C=CCC C=CCO CC=CC CCCC CCCO CCOC COC=O C#CCCC C#CCOC C=CCCC C=CCOC CC=CCC CC=CCO CCCCC CCCCO CCCOC CCOC=O CCOCC C#CCCCC C#CCOC=O C#CCOCC C=CCCCC C=CCOC=O C=CCOCC CC=CCCC CC=CCOC CCC=CCC CCC=CCO CCCCCC CCCCCO CCCCOC CCCOC=O CCCOCC C#CCCCCC C=CCCCCC CC=CCCCC CC=CCOC=O CC=CCOCC CCC=CCCC CCC=CCOC CCCC=CCO CCCCCCC CCCCCCO CCCCCOC CCCCOC=O CCCCOCC OCCCCCC C#CCCCCCC C=CCCCCCC CC=CCCCCC CCC=CCCCC CCC=CCOC=O CCC=CCOCC CCCC=CCCC CCCC=CCOC CCCCC=CCO CCCCCCCC CCCCCCCO CCCCCCOC CCCCCOC=O CCCCCOCC COCCCCCC OCC=CCCCC;25 4 1 1 2 24 4 1 3 2 33 7 2 2 2 1 4 1 2 48 5 7 2 4 1 5 1 5 2 63 5 5 5 5 4 1 1 6 1 1 5 2 2 3 71 8 5 5 5 6 8 6 2 2 5 3 4 92 12 8 5 5 1 10 15 9 7 3 3 3 4 6 105 17 12 8 8 1 1
|
|
|
1427
|
|
|
1428 $$$$
|
|
|
1429 Phytic acid
|
|
|
1430 NPC 12051113412D
|
|
|
1431
|
|
|
1432 36 36 0 0 1 0 999 V2000
|
|
|
1433 1.1459 -2.5475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1434 0.4284 -2.1403 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1435 -0.2891 -1.7331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1436 0.0213 -2.8578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1437 0.8356 -1.4228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1438 0.4178 -0.7114 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
1439 0.8250 0.0061 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
1440 1.6499 0.0122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1441 2.0677 -0.6991 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1442 2.7791 -0.2813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1443 1.3563 -1.1169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1444 2.4855 -1.4105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1445 0.4072 0.7175 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
1446 0.8143 1.4350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1447 1.6393 1.4412 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1448 1.6332 2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1449 1.6455 0.6162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1450 2.4643 1.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1451 -0.4178 0.7114 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
1452 -0.8356 1.4228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1453 -0.4284 2.1403 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1454 -1.1459 2.5475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1455 0.2891 1.7331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1456 -0.0213 2.8578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1457 -0.8250 -0.0061 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
1458 -1.6499 -0.0122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1459 -2.0677 0.6991 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1460 -2.7791 0.2813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1461 -1.3563 1.1169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1462 -2.4855 1.4105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1463 -0.4072 -0.7175 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
1464 -0.8143 -1.4350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1465 -1.6393 -1.4412 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1466 -1.6332 -2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1467 -1.6455 -0.6162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1468 -2.4643 -1.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1469 1 2 1 0 0 0 0
|
|
|
1470 2 3 1 0 0 0 0
|
|
|
1471 2 4 2 0 0 0 0
|
|
|
1472 2 5 1 0 0 0 0
|
|
|
1473 6 5 1 6 0 0 0
|
|
|
1474 6 7 1 0 0 0 0
|
|
|
1475 7 8 1 1 0 0 0
|
|
|
1476 8 9 1 0 0 0 0
|
|
|
1477 9 10 1 0 0 0 0
|
|
|
1478 9 11 1 0 0 0 0
|
|
|
1479 9 12 2 0 0 0 0
|
|
|
1480 7 13 1 0 0 0 0
|
|
|
1481 13 14 1 6 0 0 0
|
|
|
1482 14 15 1 0 0 0 0
|
|
|
1483 15 16 1 0 0 0 0
|
|
|
1484 15 17 1 0 0 0 0
|
|
|
1485 15 18 2 0 0 0 0
|
|
|
1486 13 19 1 0 0 0 0
|
|
|
1487 19 20 1 1 0 0 0
|
|
|
1488 20 21 1 0 0 0 0
|
|
|
1489 21 22 1 0 0 0 0
|
|
|
1490 21 23 1 0 0 0 0
|
|
|
1491 21 24 2 0 0 0 0
|
|
|
1492 19 25 1 0 0 0 0
|
|
|
1493 25 26 1 6 0 0 0
|
|
|
1494 26 27 1 0 0 0 0
|
|
|
1495 27 28 1 0 0 0 0
|
|
|
1496 27 29 1 0 0 0 0
|
|
|
1497 27 30 2 0 0 0 0
|
|
|
1498 25 31 1 0 0 0 0
|
|
|
1499 6 31 1 0 0 0 0
|
|
|
1500 31 32 1 6 0 0 0
|
|
|
1501 32 33 1 0 0 0 0
|
|
|
1502 33 34 1 0 0 0 0
|
|
|
1503 33 35 1 0 0 0 0
|
|
|
1504 33 36 2 0 0 0 0
|
|
|
1505 M END
|
|
|
1506 > <Name>
|
|
|
1507 Phytic acid
|
|
|
1508
|
|
|
1509 > <MolecularFormula>
|
|
|
1510 C6H18O24P6
|
|
|
1511
|
|
|
1512 > <MolecularWeight>
|
|
|
1513 660.04
|
|
|
1514
|
|
|
1515 > <ExactMass>
|
|
|
1516 659.8614
|
|
|
1517
|
|
|
1518 > <HeavyAtoms>
|
|
|
1519 36
|
|
|
1520
|
|
|
1521 > <Rings>
|
|
|
1522 1
|
|
|
1523
|
|
|
1524 > <AromaticRings>
|
|
|
1525 0
|
|
|
1526
|
|
|
1527 > <MolecularVolume>
|
|
|
1528 429.94
|
|
|
1529
|
|
|
1530 > <RotatableBonds>
|
|
|
1531 12
|
|
|
1532
|
|
|
1533 > <HydrogenBondDonors>
|
|
|
1534 12
|
|
|
1535
|
|
|
1536 > <HydrogenBondAcceptors>
|
|
|
1537 24
|
|
|
1538
|
|
|
1539 > <SLogP>
|
|
|
1540 0.63
|
|
|
1541
|
|
|
1542 > <SMR>
|
|
|
1543 102.93
|
|
|
1544
|
|
|
1545 > <TPSA>
|
|
|
1546 400.56
|
|
|
1547
|
|
|
1548 > <Fsp3Carbons>
|
|
|
1549 1.00
|
|
|
1550
|
|
|
1551 > <Sp3Carbons>
|
|
|
1552 6
|
|
|
1553
|
|
|
1554 > <MolecularComplexity>
|
|
|
1555 28
|
|
|
1556
|
|
|
1557 > <PathLengthFingerprints>
|
|
|
1558 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;61;NumericalValues;IDsAndValuesString;C O P CC CO O=P OP CCC CCO COP O=PO OPO CCCC CCCO CCOP COP=O COPO OCCO CCCCC CCCCO CCCOP CCOP=O CCOPO OCCCO OCCOP CCCCCC CCCCCO CCCCOP CCCOP=O CCCOPO O=POCCO OCCCCO OCCCOP OCCOPO POCCOP CCCCCCC CCCCCCO CCCCCOP CCCCOP=O CCCCOPO O=POCCCO O=POCCOP OCCCCCO OCCCCOP OCCCOPO OPOCCOP POCCCOP CCCCCCOP CCCCCOP=O CCCCCOPO O=POCCCCO O=POCCCOP O=POCCOP=O O=POCCOPO OCCCCCCC OCCCCCCO OCCCCCOP OCCCCOPO OPOCCCOP OPOCCOPO POCCCCOP;6 24 6 6 6 6 18 6 12 6 18 18 6 12 12 6 12 6 6 12 12 12 24 6 12 1 12 12 12 24 12 6 12 24 6 1 6 12 12 24 12 12 6 12 24 24 6 6 12 24 12 12 6 24 6 6 12 24 24 24 6
|
|
|
1559
|
|
|
1560 $$$$
|
|
|
1561 Lubiprostone
|
|
|
1562 NPC 12051113412D
|
|
|
1563
|
|
|
1564 29 30 0 0 0 0 999 V2000
|
|
|
1565 -1.5546 -1.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1566 -0.9415 -1.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1567 -0.1569 -1.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1568 0.4562 -2.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1569 1.2408 -1.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1570 1.8540 -2.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1571 2.6386 -2.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1572 -2.3249 -1.6225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1573 -1.4255 -0.5120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1574 4.4711 -3.3131 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
1575 4.0586 -2.5986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
1576 4.4711 -1.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1577 5.2961 -1.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1578 5.7087 -2.5986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
1579 5.2961 -3.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1580 3.2516 -2.7702 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
1581 3.1655 -3.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1582 3.9191 -3.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1583 2.4509 -4.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1584 6.3407 -3.1290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1585 6.3407 -2.0683 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
1586 5.8104 -1.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1587 6.0925 -0.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1588 5.5622 -0.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1589 5.8444 0.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1590 6.9726 -1.5380 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1591 6.8709 -2.7003 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1592 3.5737 -1.9312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1593 4.8067 -4.0668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1594 1 2 1 0 0 0 0
|
|
|
1595 2 3 1 0 0 0 0
|
|
|
1596 3 4 1 0 0 0 0
|
|
|
1597 4 5 1 0 0 0 0
|
|
|
1598 5 6 1 0 0 0 0
|
|
|
1599 6 7 1 0 0 0 0
|
|
|
1600 1 8 1 0 0 0 0
|
|
|
1601 1 9 2 0 0 0 0
|
|
|
1602 10 11 1 0 0 0 0
|
|
|
1603 11 12 1 0 0 0 0
|
|
|
1604 12 13 1 0 0 0 0
|
|
|
1605 13 14 1 0 0 0 0
|
|
|
1606 14 15 1 0 0 0 0
|
|
|
1607 10 15 1 0 0 0 0
|
|
|
1608 16 17 1 0 0 0 0
|
|
|
1609 17 18 1 0 0 0 0
|
|
|
1610 10 18 1 0 0 0 0
|
|
|
1611 11 16 1 0 0 0 0
|
|
|
1612 17 19 2 0 0 0 0
|
|
|
1613 14 20 1 1 0 0 0
|
|
|
1614 21 22 1 0 0 0 0
|
|
|
1615 22 23 1 0 0 0 0
|
|
|
1616 23 24 1 0 0 0 0
|
|
|
1617 24 25 1 0 0 0 0
|
|
|
1618 21 26 1 0 0 0 0
|
|
|
1619 21 27 1 0 0 0 0
|
|
|
1620 14 21 1 6 0 0 0
|
|
|
1621 16 7 1 6 0 0 0
|
|
|
1622 11 28 1 6 0 0 0
|
|
|
1623 10 29 1 1 0 0 0
|
|
|
1624 M END
|
|
|
1625 > <Name>
|
|
|
1626 Lubiprostone
|
|
|
1627
|
|
|
1628 > <MolecularFormula>
|
|
|
1629 C20H32F2O5
|
|
|
1630
|
|
|
1631 > <MolecularWeight>
|
|
|
1632 390.46
|
|
|
1633
|
|
|
1634 > <ExactMass>
|
|
|
1635 390.2218
|
|
|
1636
|
|
|
1637 > <HeavyAtoms>
|
|
|
1638 27
|
|
|
1639
|
|
|
1640 > <Rings>
|
|
|
1641 2
|
|
|
1642
|
|
|
1643 > <AromaticRings>
|
|
|
1644 0
|
|
|
1645
|
|
|
1646 > <MolecularVolume>
|
|
|
1647 380.65
|
|
|
1648
|
|
|
1649 > <RotatableBonds>
|
|
|
1650 11
|
|
|
1651
|
|
|
1652 > <HydrogenBondDonors>
|
|
|
1653 2
|
|
|
1654
|
|
|
1655 > <HydrogenBondAcceptors>
|
|
|
1656 5
|
|
|
1657
|
|
|
1658 > <SLogP>
|
|
|
1659 5.17
|
|
|
1660
|
|
|
1661 > <SMR>
|
|
|
1662 97.01
|
|
|
1663
|
|
|
1664 > <TPSA>
|
|
|
1665 85.90
|
|
|
1666
|
|
|
1667 > <Fsp3Carbons>
|
|
|
1668 0.90
|
|
|
1669
|
|
|
1670 > <Sp3Carbons>
|
|
|
1671 18
|
|
|
1672
|
|
|
1673 > <MolecularComplexity>
|
|
|
1674 45
|
|
|
1675
|
|
|
1676 > <PathLengthFingerprints>
|
|
|
1677 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;71;NumericalValues;IDsAndValuesString;C F O C=O CC CF CO CC=O CCC CCF CCO COC FCF O=CO OCO CCC=O CCCC CCCF CCCO CCOC COCO FCCO CCCC=O CCCCC CCCCF CCCCO CCCOC CCOCC CCOCO COCCF O=CCCO CCCCC=O CCCCCC CCCCCF CCCCCO CCCCOC CCCOCC CCCOCO CCOCCF COCCC=O O=CCCCO CCCCCC=O CCCCCCC CCCCCCF CCCCCCO CCCCCOC CCCCOCC CCCCOCO CCCOCCC CCCOCCF CCOCCC=O COCCCC=O O=CCCCCC O=CCCOCO OCCCCCC CCCCCCC=O CCCCCCCC CCCCCCCF CCCCCCCO CCCCCCOC CCCCCOCC CCCCCOCO CCCCOCCC CCCCOCCF CCCOCCC=O CCOCCCC=O COCCCCCC FCCOCCC=O O=CCCCCCO O=CCCCOCO OCCCCCOC;20 2 5 2 20 2 4 3 22 4 7 1 1 1 1 4 25 4 8 4 1 4 5 24 4 9 5 4 2 2 1 5 25 4 10 4 8 3 4 1 1 5 26 4 10 6 10 4 4 6 2 1 1 1 2 5 26 6 9 7 10 3 10 8 2 2 1 2 2 1 1
|
|
|
1678
|
|
|
1679 $$$$
|
|
|
1680 Fluperolone acetate
|
|
|
1681 NPC 12051113412D
|
|
|
1682
|
|
|
1683 33 36 0 0 0 0 999 V2000
|
|
|
1684 -1.9304 -3.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1685 -1.9304 -4.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1686 -1.2177 -4.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1687 -1.2177 -3.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1688 -0.5055 -3.4937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
1689 -0.5045 -4.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1690 0.2072 -4.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1691 0.9219 -4.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1692 0.2051 -3.0777 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
1693 0.9166 -3.4941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
1694 0.9244 -1.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1695 0.2059 -2.2556 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
1696 1.6362 -2.2644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
1697 1.6256 -3.0847 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
1698 2.4241 -2.0153 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
1699 -2.6472 -4.7277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1700 2.5982 -1.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1701 1.9871 -0.6474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
1702 1.1986 -0.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1703 3.3843 -0.9514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1704 -0.5129 -2.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1705 0.9087 -2.6681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1706 -0.5129 -1.8386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1707 1.6301 -1.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1708 0.2002 -3.9024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1709 1.6176 -3.9066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1710 2.1611 0.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1711 3.2103 -1.7585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1712 1.5498 0.7175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1713 0.7616 0.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1714 1.7238 1.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1715 2.4069 -3.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1716 2.9000 -2.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1717 6 7 1 0 0 0 0
|
|
|
1718 7 8 1 0 0 0 0
|
|
|
1719 2 16 2 0 0 0 0
|
|
|
1720 8 10 1 0 0 0 0
|
|
|
1721 15 17 1 1 0 0 0
|
|
|
1722 9 10 1 0 0 0 0
|
|
|
1723 17 18 1 0 0 0 0
|
|
|
1724 3 6 2 0 0 0 0
|
|
|
1725 18 19 1 1 0 0 0
|
|
|
1726 5 4 1 0 0 0 0
|
|
|
1727 17 20 2 0 0 0 0
|
|
|
1728 5 6 1 0 0 0 0
|
|
|
1729 5 21 1 1 0 0 0
|
|
|
1730 10 22 1 1 0 0 0
|
|
|
1731 9 12 1 0 0 0 0
|
|
|
1732 12 23 1 1 0 0 0
|
|
|
1733 10 14 1 0 0 0 0
|
|
|
1734 13 24 1 1 0 0 0
|
|
|
1735 13 11 1 0 0 0 0
|
|
|
1736 9 25 1 6 0 0 0
|
|
|
1737 11 12 1 0 0 0 0
|
|
|
1738 14 26 1 6 0 0 0
|
|
|
1739 18 27 1 0 0 0 0
|
|
|
1740 1 2 1 0 0 0 0
|
|
|
1741 15 28 1 6 0 0 0
|
|
|
1742 1 4 2 0 0 0 0
|
|
|
1743 27 29 1 0 0 0 0
|
|
|
1744 2 3 1 0 0 0 0
|
|
|
1745 29 30 1 0 0 0 0
|
|
|
1746 5 9 1 0 0 0 0
|
|
|
1747 29 31 2 0 0 0 0
|
|
|
1748 14 32 1 0 0 0 0
|
|
|
1749 13 14 1 0 0 0 0
|
|
|
1750 15 13 1 0 0 0 0
|
|
|
1751 32 33 1 0 0 0 0
|
|
|
1752 15 33 1 0 0 0 0
|
|
|
1753 M END
|
|
|
1754 > <Name>
|
|
|
1755 Fluperolone acetate
|
|
|
1756
|
|
|
1757 > <MolecularFormula>
|
|
|
1758 C24H31FO6
|
|
|
1759
|
|
|
1760 > <MolecularWeight>
|
|
|
1761 434.50
|
|
|
1762
|
|
|
1763 > <ExactMass>
|
|
|
1764 434.2105
|
|
|
1765
|
|
|
1766 > <HeavyAtoms>
|
|
|
1767 31
|
|
|
1768
|
|
|
1769 > <Rings>
|
|
|
1770 4
|
|
|
1771
|
|
|
1772 > <AromaticRings>
|
|
|
1773 0
|
|
|
1774
|
|
|
1775 > <MolecularVolume>
|
|
|
1776 419.93
|
|
|
1777
|
|
|
1778 > <RotatableBonds>
|
|
|
1779 4
|
|
|
1780
|
|
|
1781 > <HydrogenBondDonors>
|
|
|
1782 2
|
|
|
1783
|
|
|
1784 > <HydrogenBondAcceptors>
|
|
|
1785 6
|
|
|
1786
|
|
|
1787 > <SLogP>
|
|
|
1788 3.75
|
|
|
1789
|
|
|
1790 > <SMR>
|
|
|
1791 111.59
|
|
|
1792
|
|
|
1793 > <TPSA>
|
|
|
1794 100.90
|
|
|
1795
|
|
|
1796 > <Fsp3Carbons>
|
|
|
1797 0.71
|
|
|
1798
|
|
|
1799 > <Sp3Carbons>
|
|
|
1800 17
|
|
|
1801
|
|
|
1802 > <MolecularComplexity>
|
|
|
1803 48
|
|
|
1804
|
|
|
1805 > <PathLengthFingerprints>
|
|
|
1806 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;106;NumericalValues;IDsAndValuesString;C F O C=C C=O CC CF CO C=CC CC=O CCC CCF CCO COC O=CO C=CC=O C=CCC CC=CC CCC=O CCCC CCCF CCCO CCOC COC=O FCCO O=CCO C=CCC=C C=CCCC C=CCCF CC=CC=O CC=CCC CCCC=O CCCCC CCCCF CCCCO CCCOC CCOC=O CCOCC COCC=O OCCCO C=CCC=CC C=CCCCC C=CCCCO CC=CCCC CC=CCCF CCC=CC=O CCC=CCC CCCCC=O CCCCCC CCCCCF CCCCCO CCCCOC CCCOC=O CCCOCC CCOCC=O COCCCO O=CCOC=O OCCCCO C=CCC=CC=O C=CCC=CCC C=CCCCCC C=CCCCCF CC=CCCCC CC=CCCCO CCC=CCCC CCC=CCCF CCCC=CC=O CCCCCC=O CCCCCCC CCCCCCF CCCCCCO CCCCCOC CCCCOC=O CCCCOCC CCOCCCO FCCC=CC=O FCCCCCO O=CCCCCO O=COCCCO OCCCCCC C=CCC=CCCC C=CCC=CCCF C=CCCCCCC C=CCCCCCO CC=CCC=CCC CC=CCCCCC CC=CCCCCF CCC=CCC=CC CCC=CCCCC CCC=CCCCO CCCCC=CC=O CCCCCCC=O CCCCCCCC CCCCCCCF CCCCCCCO CCCCCCOC CCCCCOC=O CCCCCOCC FCCCCCC=O FCCCCCCC FCCCCCCO O=CC=CCC=CC O=CC=CCCCO O=CCCCCCC OCCCCCCC OCCCCCCO;24 1 6 2 3 24 1 4 5 5 34 3 8 1 1 2 9 3 3 47 6 9 3 1 1 2 2 6 2 3 10 4 60 5 15 1 2 2 1 1 1 9 2 6 2 7 6 4 67 9 17 2 1 1 1 1 1 1 1 4 12 1 9 2 6 2 6 5 88 8 23 4 2 2 1 2 2 1 1 1 3 1 24 1 3 12 1 2 9 2 9 9 104 8 25 4 4 4 2 4 2 1 2 1 2 2
|
|
|
1807
|
|
|
1808 $$$$
|
|
|
1809 Oxytetracycline
|
|
|
1810 NPC 12051113412D
|
|
|
1811
|
|
|
1812 33 36 0 0 1 0 999 V2000
|
|
|
1813 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1814 2.8579 -4.9500 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
1815 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1816 2.8579 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
1817 3.5724 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
1818 4.2868 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
1819 4.2868 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1820 5.0013 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
1821 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1822 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1823 5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1824 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1825 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1826 7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1827 7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1828 7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1829 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1830 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1831 5.7158 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
1832 6.1031 -4.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1833 5.3285 -4.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1834 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1835 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1836 3.5724 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
1837 3.5724 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1838 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1839 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1840 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1841 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1842 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1843 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1844 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1845 1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1846 1 2 1 0 0 0 0
|
|
|
1847 2 3 1 0 0 0 0
|
|
|
1848 4 2 1 6 0 0 0
|
|
|
1849 4 5 1 0 0 0 0
|
|
|
1850 5 6 1 0 0 0 0
|
|
|
1851 6 7 1 6 0 0 0
|
|
|
1852 6 8 1 0 0 0 0
|
|
|
1853 8 9 1 1 0 0 0
|
|
|
1854 9 10 1 0 0 0 0
|
|
|
1855 10 11 2 0 0 0 0
|
|
|
1856 10 12 1 0 0 0 0
|
|
|
1857 12 13 2 0 0 0 0
|
|
|
1858 13 14 1 0 0 0 0
|
|
|
1859 13 15 1 0 0 0 0
|
|
|
1860 15 16 2 0 0 0 0
|
|
|
1861 16 17 1 0 0 0 0
|
|
|
1862 17 18 2 0 0 0 0
|
|
|
1863 12 18 1 0 0 0 0
|
|
|
1864 18 19 1 0 0 0 0
|
|
|
1865 8 19 1 0 0 0 0
|
|
|
1866 19 20 1 6 0 0 0
|
|
|
1867 19 21 1 1 0 0 0
|
|
|
1868 9 22 2 0 0 0 0
|
|
|
1869 22 23 1 0 0 0 0
|
|
|
1870 22 24 1 0 0 0 0
|
|
|
1871 5 24 1 1 0 0 0
|
|
|
1872 24 25 1 6 0 0 0
|
|
|
1873 24 26 1 0 0 0 0
|
|
|
1874 26 27 2 0 0 0 0
|
|
|
1875 26 28 1 0 0 0 0
|
|
|
1876 28 29 1 0 0 0 0
|
|
|
1877 29 30 1 0 0 0 0
|
|
|
1878 29 31 2 0 0 0 0
|
|
|
1879 28 32 2 0 0 0 0
|
|
|
1880 4 32 1 0 0 0 0
|
|
|
1881 32 33 1 0 0 0 0
|
|
|
1882 M END
|
|
|
1883 > <Name>
|
|
|
1884 Oxytetracycline
|
|
|
1885
|
|
|
1886 > <MolecularFormula>
|
|
|
1887 C22H24N2O9
|
|
|
1888
|
|
|
1889 > <MolecularWeight>
|
|
|
1890 460.43
|
|
|
1891
|
|
|
1892 > <ExactMass>
|
|
|
1893 460.1482
|
|
|
1894
|
|
|
1895 > <HeavyAtoms>
|
|
|
1896 33
|
|
|
1897
|
|
|
1898 > <Rings>
|
|
|
1899 4
|
|
|
1900
|
|
|
1901 > <AromaticRings>
|
|
|
1902 1
|
|
|
1903
|
|
|
1904 > <MolecularVolume>
|
|
|
1905 408.81
|
|
|
1906
|
|
|
1907 > <RotatableBonds>
|
|
|
1908 2
|
|
|
1909
|
|
|
1910 > <HydrogenBondDonors>
|
|
|
1911 7
|
|
|
1912
|
|
|
1913 > <HydrogenBondAcceptors>
|
|
|
1914 11
|
|
|
1915
|
|
|
1916 > <SLogP>
|
|
|
1917 -0.38
|
|
|
1918
|
|
|
1919 > <SMR>
|
|
|
1920 112.47
|
|
|
1921
|
|
|
1922 > <TPSA>
|
|
|
1923 201.85
|
|
|
1924
|
|
|
1925 > <Fsp3Carbons>
|
|
|
1926 0.41
|
|
|
1927
|
|
|
1928 > <Sp3Carbons>
|
|
|
1929 9
|
|
|
1930
|
|
|
1931 > <MolecularComplexity>
|
|
|
1932 60
|
|
|
1933
|
|
|
1934 > <PathLengthFingerprints>
|
|
|
1935 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;301;NumericalValues;IDsAndValuesString;C N O C:C C=C C=O CC CN CO C:C:C C:CC C:CO C=CC C=CO CC=O CCC CCN CCO CNC NC=O C:C:C:C C:C:CC C:C:CO C:CC=O C:CCC C:CCO C=CC=O C=CCC C=CCN C=CCO CC:CC CC:CO CC=CC CC=CO CCC=O CCCC CCCN CCCO CCNC NCCO O=CCO OCCO C:C:C:C:C C:C:C:CC C:C:C:CO C:C:CC=O C:C:CCC C:C:CCO C:CCC=C C:CCCC C=CCC=O C=CCCC C=CCCO C=CCNC CC:C:CO CC:CC=O CC:CCC CC:CCO CC=CC=O CC=CCC CC=CCN CC=CCO CCC:CO CCC=CO CCCC=O CCCCC CCCCN CCCCO CCCNC CNCCO NCC=CO NCCC=O NCCCO O=CC:CO O=CC=CO O=CCC=O O=CCCO OCCCO C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CO C:C:C:CC=O C:C:C:CCC C:C:C:CCO C:C:CCC=C C:C:CCCC C:CCC=CC C:CCC=CO C:CCCC=C C:CCCCC C:CCCCO C=CCC:CC C=CCC:CO C=CCCC=C C=CCCCC C=CCCCN C=CCCCO CC:CCCC CC=CCC=O CC=CCCC CC=CCCO CC=CCNC CCC:C:CO CCC:CC=O CCC:CCC CCC:CCO CCC=CC=O CCC=CCC CCC=CCN CCC=CCO CCCC:CO CCCC=CO CCCCC=O CCCCCC CCCCCN CCCCCO CCCCNC CNCCCO NCC=CC=O NCC=CCN NCCCC=O NCCCCO O=CC:CCO O=CC=CCO O=CCCCO OC:C:CCO OC=CCCO OCCCCO C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CO C:C:C:C:CC=O C:C:C:C:CCC C:C:C:C:CCO C:C:C:CCC=C C:C:C:CCCC C:C:CCC=CC C:C:CCC=CO C:C:CCCC=C C:C:CCCCC C:C:CCCCO C:CCC=CCC C:CCC=CCO C:CCCC=CC C:CCCC=CO C:CCCCC=O C:CCCCCC C:CCCCCO C=CCC:CCC C=CCC:CCO C=CCCC=CC C=CCCC=CO C=CCCCC=C C=CCCCC=O C=CCCCCC C=CCCCCN C=CCCCCO C=CCCCNC CC:C:C:C:CO CC:CCC=CC CC:CCC=CO CC:CCCCC CC:CCCCO CC=CCC:CO CC=CCCCC CC=CCCCN CC=CCCCO CCC:CCCC CCC=CCC=O CCC=CCCC CCC=CCCO CCC=CCNC CCCC:C:CO CCCC:CC=O CCCC:CCO CCCC=CC=O CCCC=CCN CCCC=CCO CCCCC:CO CCCCC=CO CCCCCC=O CCCCCCC CCCCCCN CCCCCCO CCCCCNC CNCC=CC=O CNCC=CCN CNCCCC=O CNCCCCO NCC=CCCO NCCCCCO O=CC=CCC=O O=CCCCCO OC:CCC=CO OC=CCCCO OCC=CCCO OCCCCCO C:C:C:C:C:CC=O C:C:C:C:C:CCC C:C:C:C:C:CCO C:C:C:C:CCC=C C:C:C:C:CCCC C:C:C:CCC=CC C:C:C:CCC=CO C:C:C:CCCC=C C:C:C:CCCCC C:C:C:CCCCO C:C:CCC=CCC C:C:CCC=CCO C:C:CCCC=CC C:C:CCCC=CO C:C:CCCCC=O C:C:CCCCCC C:C:CCCCCO C:CCC=CCC=O C:CCC=CCCC C:CCCC=CCC C:CCCC=CCO C:CCCCCC:C C:CCCCCCC C:CCCCCCN C:CCCCCCO C=CCC:CCCC C=CCCC:C:CO C=CCCC:CC=O C=CCCC=CC=O C=CCCC=CCC C=CCCC=CCN C=CCCCC=CC C=CCCCCC=C C=CCCCCCC C=CCCCCCO C=CCCCCNC CC:C:C:C:C:C:C CC:C:C:C:C:CC CC:C:C:C:C:CO CC:CCC=CCC CC:CCC=CCO CC:CCCCCC CC=CCC:CCC CC=CCC:CCO CC=CCCC=CC CC=CCCC=CO CC=CCCCC=O CC=CCCCCC CC=CCCCCN CC=CCCCCO CC=CCCCNC CCC:C:C:C:CO CCC:CCC=CO CCC:CCCCC CCC:CCCCO CCC=CCC:CO CCC=CCCCC CCC=CCCCN CCC=CCCCO CCCC:CCCC CCCC=CCC=O CCCC=CCCC CCCC=CCCO CCCC=CCNC CCCCC:C:CO CCCCC:CC=O CCCCC:CCO CCCCC=CC=O CCCCC=CCN CCCCC=CCO CCCCCC:CO CCCCCC=CO CCCCCCC=O CCCCCCCC CCCCCCCN CCCCCCCO CCCCCCNC CNCC=CCCO CNCCCCCO NCC=CCCCC NCC=CCCCO NCCCC=CC=O NCCCCC=CO NCCCCCC=O NCCCCCCN NCCCCCCO O=CC:CCCCC O=CC:CCCCO O=CC=CCCCC O=CC=CCCCO O=CCC=CCCO O=CCCCCCO OC:C:C:C:C:C:C OC:C:C:C:CCO OC:C:CCCCO OC:CCC=CCO OC:CCCCCO OC=CCC:CCO OC=CCCCCC OC=CCCCCO OCC:CCCCC OCC=CCCCC OCCC=CCCC OCCCCCCO;22 2 9 6 2 3 15 4 6 6 4 2 6 2 5 18 3 10 3 1 6 4 2 2 6 2 3 7 2 1 1 1 4 4 5 20 3 12 4 1 1 1 6 4 2 2 6 2 2 6 1 10 3 2 1 1 3 1 3 10 3 2 1 4 5 20 4 16 4 2 1 1 2 1 3 1 1 2 1 4 2 2 6 2 2 6 2 2 2 6 2 1 1 1 6 1 4 1 2 13 3 4 2 2 2 1 4 5 2 3 1 5 7 16 5 13 6 4 2 1 1 2 1 1 4 1 3 3 1 2 1 2 6 2 2 6 2 2 2 7 2 4 2 2 2 1 9 3 2 1 3 1 1 1 6 2 3 2 1 1 1 1 1 1 11 2 5 2 3 13 5 2 2 2 1 7 4 3 2 3 6 13 6 11 6 4 2 2 2 1 2 1 2 1 1 2 2 1 3 1 2 6 2 2 2 7 2 4 2 2 2 2 11 4 2 6 4 2 1 10 2 2 2 1 1 1 4 1 3 1 5 2 2 2 1 1 2 1 2 2 1 2 2 3 8 3 4 4 2 2 3 1 2 10 2 3 1 3 11 5 4 2 1 1 8 4 1 2 1 6 7 2 9 8 2 2 1 3 1 2 2 1 1 1 1 1 5 2 3 1 1 1 1 2 1 4 2 1 1 3 2
|
|
|
1936
|
|
|
1937 $$$$
|
|
|
1938 Suloctidil
|
|
|
1939 NPC 12051113412D
|
|
|
1940
|
|
|
1941 23 23 0 0 0 0 999 V2000
|
|
|
1942 1.5731 -0.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1943 1.5982 0.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1944 2.2748 -0.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1945 0.8465 -0.7794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
1946 2.3249 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1947 3.0014 -0.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1948 0.1449 -0.3454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
1949 0.8214 -1.6040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1950 3.0265 0.3924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1951 -0.5818 -0.7359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1952 0.1699 0.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1953 3.7532 0.7829 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1954 -1.2834 -0.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1955 3.7783 1.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1956 -2.0101 -0.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1957 3.0767 2.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1958 4.5050 1.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1959 -2.7117 -0.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1960 -3.4384 -0.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1961 -4.1400 -0.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1962 -4.8667 -0.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1963 -5.5682 -0.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1964 -6.2949 -0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
1965 1 2 2 0 0 0 0
|
|
|
1966 1 3 1 0 0 0 0
|
|
|
1967 1 4 1 0 0 0 0
|
|
|
1968 2 5 1 0 0 0 0
|
|
|
1969 3 6 2 0 0 0 0
|
|
|
1970 4 7 1 0 0 0 0
|
|
|
1971 4 8 1 6 0 0 0
|
|
|
1972 5 9 2 0 0 0 0
|
|
|
1973 7 10 1 0 0 0 0
|
|
|
1974 7 11 1 6 0 0 0
|
|
|
1975 9 12 1 0 0 0 0
|
|
|
1976 10 13 1 0 0 0 0
|
|
|
1977 12 14 1 0 0 0 0
|
|
|
1978 13 15 1 0 0 0 0
|
|
|
1979 14 16 1 0 0 0 0
|
|
|
1980 14 17 1 0 0 0 0
|
|
|
1981 15 18 1 0 0 0 0
|
|
|
1982 18 19 1 0 0 0 0
|
|
|
1983 19 20 1 0 0 0 0
|
|
|
1984 20 21 1 0 0 0 0
|
|
|
1985 21 22 1 0 0 0 0
|
|
|
1986 22 23 1 0 0 0 0
|
|
|
1987 6 9 1 0 0 0 0
|
|
|
1988 M END
|
|
|
1989 > <Name>
|
|
|
1990 Suloctidil
|
|
|
1991
|
|
|
1992 > <MolecularFormula>
|
|
|
1993 C20H35NOS
|
|
|
1994
|
|
|
1995 > <MolecularWeight>
|
|
|
1996 337.56
|
|
|
1997
|
|
|
1998 > <ExactMass>
|
|
|
1999 337.2439
|
|
|
2000
|
|
|
2001 > <HeavyAtoms>
|
|
|
2002 23
|
|
|
2003
|
|
|
2004 > <Rings>
|
|
|
2005 1
|
|
|
2006
|
|
|
2007 > <AromaticRings>
|
|
|
2008 1
|
|
|
2009
|
|
|
2010 > <MolecularVolume>
|
|
|
2011 361.68
|
|
|
2012
|
|
|
2013 > <RotatableBonds>
|
|
|
2014 12
|
|
|
2015
|
|
|
2016 > <HydrogenBondDonors>
|
|
|
2017 2
|
|
|
2018
|
|
|
2019 > <HydrogenBondAcceptors>
|
|
|
2020 2
|
|
|
2021
|
|
|
2022 > <SLogP>
|
|
|
2023 6.42
|
|
|
2024
|
|
|
2025 > <SMR>
|
|
|
2026 104.75
|
|
|
2027
|
|
|
2028 > <TPSA>
|
|
|
2029 32.26
|
|
|
2030
|
|
|
2031 > <Fsp3Carbons>
|
|
|
2032 0.70
|
|
|
2033
|
|
|
2034 > <Sp3Carbons>
|
|
|
2035 14
|
|
|
2036
|
|
|
2037 > <MolecularComplexity>
|
|
|
2038 50
|
|
|
2039
|
|
|
2040 > <PathLengthFingerprints>
|
|
|
2041 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;102;NumericalValues;IDsAndValuesString;C N O S C:C CC CN CO CS C:C:C C:CC C:CS CCC CCN CCO CCS CNC CSC C:C:C:C C:C:CC C:C:CS C:CCC C:CCO C:CSC CCCC CCCN CCCO CCNC CCSC NCCO C:C:C:C:C C:C:C:CC C:C:C:CS C:C:CCC C:C:CCO C:C:CSC C:CCCC C:CCCN C:CSCC CCCCC CCCCN CCCNC CCNCC CNCCO C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CS C:C:C:CCC C:C:C:CCO C:C:C:CSC C:C:CCCC C:C:CCCN C:C:CSCC C:CCCNC CC:C:C:CS CCCCCC CCCCCN CCCCNC CCCNCC CCNCCO C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CS C:C:C:C:CCC C:C:C:C:CCO C:C:C:C:CSC C:C:C:CCCC C:C:C:CCCN C:C:C:CSCC C:C:CCCNC C:CCCNCC CC:C:C:CSC CCC:C:C:CS CCCCCCC CCCCCCN CCCCCNC CCCCNCC CCCNCCC CCCNCCO OCC:C:C:CS C:C:C:C:C:CCC C:C:C:C:C:CCO C:C:C:C:C:CSC C:C:C:C:CCCC C:C:C:C:CCCN C:C:C:C:CSCC C:C:C:CCCNC C:C:CCCNCC C:CCCNCCC CC:C:C:C:C:C:C CC:C:C:CSCC CCC:C:C:CSC CCCC:C:C:CS CCCCCCCC CCCCCCCN CCCCCCNC CCCCCNCC CCCCNCCC CCCCNCCO CSC:C:C:CCO NCCC:C:C:CS SC:C:C:C:C:C:C;20 1 1 1 6 12 2 1 2 6 2 2 9 3 2 2 1 1 6 2 2 2 2 2 6 2 1 3 2 1 6 2 2 2 2 2 2 2 4 4 1 2 2 1 1 2 2 2 2 2 2 2 4 2 2 3 1 1 3 1 1 1 1 2 2 2 2 2 4 2 2 2 2 2 1 1 2 1 1 2 1 1 1 2 2 4 2 2 2 1 4 2 2 1 1 1 2 1 1 2 2 1
|
|
|
2042
|
|
|
2043 $$$$
|
|
|
2044 Hetacillin
|
|
|
2045 NPC 12051113412D
|
|
|
2046
|
|
|
2047 28 31 0 0 0 0 999 V2000
|
|
|
2048 -0.5375 -2.2458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
2049 -0.5375 -3.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2050 -1.5034 -1.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2051 -2.3283 -1.0563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
2052 -2.5810 -1.8418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2053 -1.9091 -2.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2054 -1.2466 -1.8347 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
2055 -1.0958 -0.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2056 -2.7458 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2057 -2.3291 0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2058 -2.7459 1.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2059 -3.5780 1.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2060 -3.9917 0.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2061 -3.5725 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2062 -2.3292 -3.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2063 -1.5042 -3.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2064 -1.1250 -3.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2065 0.2875 -2.2458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
2066 0.2875 -3.0708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2067 1.0721 -3.3257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
2068 1.5570 -2.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2069 2.3173 -2.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2070 2.3338 -2.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2071 0.2833 -1.4208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2072 1.4066 -4.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2073 2.2282 -4.1527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2074 0.9213 -4.7419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2075 1.0721 -1.9909 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2076 12 13 1 0 0 0 0
|
|
|
2077 4 5 1 0 0 0 0
|
|
|
2078 13 14 2 0 0 0 0
|
|
|
2079 14 9 1 0 0 0 0
|
|
|
2080 5 6 1 0 0 0 0
|
|
|
2081 6 15 1 0 0 0 0
|
|
|
2082 6 7 1 0 0 0 0
|
|
|
2083 6 16 1 0 0 0 0
|
|
|
2084 7 3 1 0 0 0 0
|
|
|
2085 2 17 2 0 0 0 0
|
|
|
2086 3 4 1 0 0 0 0
|
|
|
2087 3 8 2 0 0 0 0
|
|
|
2088 7 1 1 1 0 0 0
|
|
|
2089 1 2 1 0 0 0 0
|
|
|
2090 4 9 1 6 0 0 0
|
|
|
2091 21 22 1 0 0 0 0
|
|
|
2092 9 10 2 0 0 0 0
|
|
|
2093 21 23 1 0 0 0 0
|
|
|
2094 18 24 1 6 0 0 0
|
|
|
2095 10 11 1 0 0 0 0
|
|
|
2096 20 25 1 6 0 0 0
|
|
|
2097 2 19 1 0 0 0 0
|
|
|
2098 25 26 1 0 0 0 0
|
|
|
2099 11 12 2 0 0 0 0
|
|
|
2100 25 27 2 0 0 0 0
|
|
|
2101 18 1 1 0 0 0 0
|
|
|
2102 19 20 1 0 0 0 0
|
|
|
2103 18 19 1 0 0 0 0
|
|
|
2104 28 18 1 0 0 0 0
|
|
|
2105 20 21 1 0 0 0 0
|
|
|
2106 28 21 1 0 0 0 0
|
|
|
2107 M END
|
|
|
2108 > <Name>
|
|
|
2109 Hetacillin
|
|
|
2110
|
|
|
2111 > <MolecularFormula>
|
|
|
2112 C19H23N3O4S
|
|
|
2113
|
|
|
2114 > <MolecularWeight>
|
|
|
2115 389.47
|
|
|
2116
|
|
|
2117 > <ExactMass>
|
|
|
2118 389.1409
|
|
|
2119
|
|
|
2120 > <HeavyAtoms>
|
|
|
2121 27
|
|
|
2122
|
|
|
2123 > <Rings>
|
|
|
2124 4
|
|
|
2125
|
|
|
2126 > <AromaticRings>
|
|
|
2127 1
|
|
|
2128
|
|
|
2129 > <MolecularVolume>
|
|
|
2130 347.75
|
|
|
2131
|
|
|
2132 > <RotatableBonds>
|
|
|
2133 3
|
|
|
2134
|
|
|
2135 > <HydrogenBondDonors>
|
|
|
2136 2
|
|
|
2137
|
|
|
2138 > <HydrogenBondAcceptors>
|
|
|
2139 7
|
|
|
2140
|
|
|
2141 > <SLogP>
|
|
|
2142 2.84
|
|
|
2143
|
|
|
2144 > <SMR>
|
|
|
2145 103.32
|
|
|
2146
|
|
|
2147 > <TPSA>
|
|
|
2148 89.95
|
|
|
2149
|
|
|
2150 > <Fsp3Carbons>
|
|
|
2151 0.53
|
|
|
2152
|
|
|
2153 > <Sp3Carbons>
|
|
|
2154 10
|
|
|
2155
|
|
|
2156 > <MolecularComplexity>
|
|
|
2157 64
|
|
|
2158
|
|
|
2159 > <PathLengthFingerprints>
|
|
|
2160 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;238;NumericalValues;IDsAndValuesString;C N O S C:C C=O CC CN CO CS C:C:C C:CC CC=O CCC CCN CCO CCS CNC CSC NC=O NCN NCS O=CO C:C:C:C C:C:CC C:CCC C:CCN CCC=O CCCC CCCN CCCO CCCS CCNC CCSC CNC=O CNCN CNCS CSCN NCC=O NCCN NCCO NCCS C:C:C:C:C C:C:C:CC C:C:CCC C:C:CCN C:CCC=O C:CCCN C:CCNC CCCC=O CCCCO CCCNC CCCSC CCNC=O CCNCC CCNCN CCNCS CCSCC CCSCN CNCC=O CNCCN CNCCO CNCCS CNCNC CNCSC CSCCN NCNC=O O=CCCS O=CNCS OCCCS C:C:C:C:C:C C:C:C:C:CC C:C:C:CCC C:C:C:CCN C:C:CCC=O C:C:CCCN C:C:CCNC C:CCCNC C:CCNCC C:CCNCN CCCNC=O CCCNCC CCCSCC CCCSCN CCNCC=O CCNCCN CCNCCO CCNCCS CCNCNC CCNCSC CCSCCN CCSCNC CNCCC=O CNCCCN CNCCCS CNCCNC CNCCSC CNCNC=O CSCCC=O CSCCCO CSCNC=O NCCNC=O NCCNCC NCCNCN NCCNCS NCNCC=O NCNCCS O=CCCNC O=CCNC=O O=CCNCS O=CNCCO O=CNCCS OCCNCS SCCCNC C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:CCC C:C:C:C:CCN C:C:C:CCC=O C:C:C:CCCN C:C:C:CCNC C:C:CCCNC C:C:CCNCC C:C:CCNCN C:CCCNCC C:CCNCNC CCCNCC=O CCCNCCC CCCNCCN CCCNCCO CCCNCCS CCCNCNC CCCNCSC CCCSCCC CCCSCCN CCCSCNC CCNCCC=O CCNCCCN CCNCCCS CCNCCNC CCNCCSC CCNCNC=O CCNCNCC CCNCSCC CCSCCC=O CCSCCCO CCSCCNC CCSCNC=O CNCCNC=O CNCCNCC CNCCNCN CNCCNCS CNCCSCN CNCNCC=O CNCNCCN CNCNCCS CSCCCNC CSCCNC=O CSCCNCN CSCNCCN NCCNCC=O NCCNCCN NCCNCCO NCCNCCS NCCSCCN NCSCCC=O NCSCCCO O=CCNCNC C:C:C:C:C:CCC C:C:C:C:C:CCN C:C:C:C:CCC=O C:C:C:C:CCCN C:C:C:C:CCNC C:C:C:CCCNC C:C:C:CCNCC C:C:C:CCNCN C:C:CCCNCC C:C:CCNCNC C:CCCNCC=O C:CCCNCCN C:CCCNCCS C:CCCNCNC C:CCNCNC=O C:CCNCNCC CC:C:C:C:C:C:C CCCNCCC=O CCCNCCCN CCCNCCNC CCCNCCSC CCCSCCC=O CCCSCCCO CCCSCCNC CCCSCNC=O CCCSCNCC CCNCCNC=O CCNCCNCC CCNCCNCN CCNCCNCS CCNCCSCC CCNCCSCN CCNCNCC=O CCNCNCCN CCNCNCCS CCSCCCNC CCSCCNC=O CCSCCNCN CCSCNCC=O CCSCNCCN CCSCNCCO CNCCNCC=O CNCCNCCN CNCCNCCO CNCCNCCS CNCCNCNC CNCCNCSC CNCCSCCN CNCNCCSC CNCSCCC=O CNCSCCCO CSCCNCCN NCCNCCSC NCCSCCC=O NCCSCCCO NCNCCNC=O NCNCCNCC NCNCCNCS O=CCCNCC=O O=CCCNCCO O=CCCSCNC O=CCNCCCN O=CCNCCCS O=CNCCNC=O O=CNCCNCC O=CNCCNCS O=CNCCSCN OCCCSCNC OCCNCCCN OCCNCCCS;19 3 4 1 6 3 10 8 1 2 6 2 3 7 13 1 4 7 1 2 1 1 1 6 2 2 2 3 2 3 1 2 21 4 4 3 2 1 3 3 1 2 6 2 2 2 2 2 2 2 2 8 2 7 16 3 2 3 2 5 8 2 3 2 1 2 1 2 1 1 1 2 2 2 2 2 2 4 4 2 2 10 4 1 7 10 2 4 6 2 4 5 1 1 1 6 2 1 2 1 1 3 5 2 1 1 1 1 2 1 1 2 1 1 1 1 2 2 2 2 2 4 4 2 8 4 2 2 6 1 1 1 2 1 1 2 2 2 1 13 4 1 4 5 4 1 6 3 5 10 4 2 1 2 2 1 1 1 1 1 3 2 2 2 1 1 1 1 1 1 2 2 2 4 4 2 8 4 2 4 2 2 2 4 1 2 2 11 3 2 1 2 1 1 3 19 2 3 9 1 4 4 2 4 4 3 2 2 2 4 3 4 2 3 2 3 1 1 1 1 1 1 1 1 5 1 1 1 1 1 1 1 5 1 1 1 1 1
|
|
|
2161
|
|
|
2162 $$$$
|
|
|
2163 Levopropoxyphene
|
|
|
2164 NPC 12051113412D
|
|
|
2165
|
|
|
2166 25 26 0 0 0 0 999 V2000
|
|
|
2167 0.6250 -9.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2168 -0.0895 -9.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2169 -0.0895 -10.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2170 0.6250 -11.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2171 1.3395 -10.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2172 1.3395 -9.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2173 2.0539 -9.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2174 2.7684 -9.9625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
2175 3.4829 -9.5500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
2176 3.4829 -8.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2177 4.1973 -9.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2178 4.9118 -9.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2179 4.9118 -8.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2180 5.6263 -9.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2181 2.4962 -10.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2182 3.0383 -10.7421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2183 1.6901 -10.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2184 1.4390 -11.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2185 1.9941 -12.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2186 2.8002 -12.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2187 3.0512 -11.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2188 3.8351 -10.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2189 4.0487 -11.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2190 4.4185 -10.3723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2191 4.8456 -11.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2192 1 2 1 0 0 0 0
|
|
|
2193 2 3 2 0 0 0 0
|
|
|
2194 3 4 1 0 0 0 0
|
|
|
2195 4 5 2 0 0 0 0
|
|
|
2196 5 6 1 0 0 0 0
|
|
|
2197 1 6 2 0 0 0 0
|
|
|
2198 6 7 1 0 0 0 0
|
|
|
2199 7 8 1 0 0 0 0
|
|
|
2200 8 9 1 0 0 0 0
|
|
|
2201 9 10 1 1 0 0 0
|
|
|
2202 9 11 1 0 0 0 0
|
|
|
2203 11 12 1 0 0 0 0
|
|
|
2204 12 13 1 0 0 0 0
|
|
|
2205 12 14 1 0 0 0 0
|
|
|
2206 8 15 1 1 0 0 0
|
|
|
2207 8 16 1 6 0 0 0
|
|
|
2208 15 17 1 0 0 0 0
|
|
|
2209 15 21 2 0 0 0 0
|
|
|
2210 17 18 2 0 0 0 0
|
|
|
2211 18 19 1 0 0 0 0
|
|
|
2212 19 20 2 0 0 0 0
|
|
|
2213 20 21 1 0 0 0 0
|
|
|
2214 16 22 1 0 0 0 0
|
|
|
2215 22 23 1 0 0 0 0
|
|
|
2216 22 24 2 0 0 0 0
|
|
|
2217 23 25 1 0 0 0 0
|
|
|
2218 M END
|
|
|
2219 > <Name>
|
|
|
2220 Levopropoxyphene
|
|
|
2221
|
|
|
2222 > <MolecularFormula>
|
|
|
2223 C22H29NO2
|
|
|
2224
|
|
|
2225 > <MolecularWeight>
|
|
|
2226 339.47
|
|
|
2227
|
|
|
2228 > <ExactMass>
|
|
|
2229 339.2198
|
|
|
2230
|
|
|
2231 > <HeavyAtoms>
|
|
|
2232 25
|
|
|
2233
|
|
|
2234 > <Rings>
|
|
|
2235 2
|
|
|
2236
|
|
|
2237 > <AromaticRings>
|
|
|
2238 2
|
|
|
2239
|
|
|
2240 > <MolecularVolume>
|
|
|
2241 352.74
|
|
|
2242
|
|
|
2243 > <RotatableBonds>
|
|
|
2244 9
|
|
|
2245
|
|
|
2246 > <HydrogenBondDonors>
|
|
|
2247 0
|
|
|
2248
|
|
|
2249 > <HydrogenBondAcceptors>
|
|
|
2250 3
|
|
|
2251
|
|
|
2252 > <SLogP>
|
|
|
2253 4.56
|
|
|
2254
|
|
|
2255 > <SMR>
|
|
|
2256 102.86
|
|
|
2257
|
|
|
2258 > <TPSA>
|
|
|
2259 29.54
|
|
|
2260
|
|
|
2261 > <Fsp3Carbons>
|
|
|
2262 0.41
|
|
|
2263
|
|
|
2264 > <Sp3Carbons>
|
|
|
2265 9
|
|
|
2266
|
|
|
2267 > <MolecularComplexity>
|
|
|
2268 49
|
|
|
2269
|
|
|
2270 > <PathLengthFingerprints>
|
|
|
2271 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;107;NumericalValues;IDsAndValuesString;C N O C:C C=O CC CN CO C:C:C C:CC CC=O CCC CCN CCO CNC COC O=CO C:C:C:C C:C:CC C:CCC C:CCO CCC=O CCCC CCCN CCCO CCNC CCOC COC=O C:C:C:C:C C:C:C:CC C:C:CCC C:C:CCO C:CCCC C:CCCO C:CCOC CCCCC CCCCN CCCNC CCCOC CCOC=O CCOCC NCCCO C:C:C:C:C:C C:C:C:C:CC C:C:C:CCC C:C:C:CCO C:C:CCCC C:C:CCCO C:C:CCOC C:CCCC:C C:CCCCC C:CCCCN C:CCCOC C:CCOC=O C:CCOCC CCCCCN CCCCNC CCCOC=O CCCOCC CNCCCO COCCCN C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:CCC C:C:C:C:CCO C:C:C:CCCC C:C:C:CCCO C:C:C:CCOC C:C:CCCC:C C:C:CCCCC C:C:CCCCN C:C:CCCOC C:C:CCOC=O C:C:CCOCC C:CCCCCN C:CCCCNC C:CCCOC=O C:CCCOCC C:CCOCCC CCCCCNC CCCOCCC CCOCCCN CNCCCOC NCCCOC=O C:C:C:C:C:CCC C:C:C:C:C:CCO C:C:C:C:CCCC C:C:C:C:CCCO C:C:C:C:CCOC C:C:C:CCCC:C C:C:C:CCCCC C:C:C:CCCCN C:C:C:CCCOC C:C:C:CCOC=O C:C:C:CCOCC C:C:CCCC:C:C C:C:CCCCCN C:C:CCCCNC C:C:CCCOC=O C:C:CCCOCC C:C:CCOCCC C:CCCCCNC C:CCCOCCC CC:C:C:C:C:C:C CCCOCCCN CCOCCCNC CNCCCOC=O;22 1 2 12 1 8 3 2 12 4 1 8 1 4 3 1 1 12 4 6 2 1 6 2 4 2 4 1 12 4 6 2 10 2 2 2 2 4 4 3 3 1 2 4 6 2 10 2 2 4 4 2 2 2 2 1 4 3 6 2 1 2 2 6 2 10 2 2 8 4 2 2 2 2 2 4 2 2 2 2 3 1 2 1 3 1 10 2 2 8 4 2 2 2 2 4 2 4 2 2 2 4 2 2 1 2 2
|
|
|
2272
|
|
|
2273 $$$$
|
|
|
2274 Quinidine
|
|
|
2275 NPC 12051113412D
|
|
|
2276
|
|
|
2277 26 29 0 0 0 0 999 V2000
|
|
|
2278 0.3731 -4.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2279 1.1410 -4.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2280 0.3539 -5.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2281 -0.3174 -4.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2282 1.1024 -3.2238 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
2283 1.7893 -4.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2284 -0.3599 -5.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2285 1.0408 -5.7706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2286 -1.0314 -4.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2287 2.1213 -2.6450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
2288 0.2497 -2.8148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2289 1.7701 -5.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2290 -1.0545 -5.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2291 -1.8031 -4.0226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2292 3.2209 -2.3054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2293 2.5187 -1.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2294 -2.5826 -4.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2295 3.1747 -1.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2296 4.3747 -2.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2297 3.7341 -1.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2298 3.7573 -0.4841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
2299 4.6719 -2.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2300 3.1129 0.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2301 2.3296 -0.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2302 2.7964 -3.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2303 4.5753 0.0097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2304 1 2 2 0 0 0 0
|
|
|
2305 1 3 1 0 0 0 0
|
|
|
2306 1 4 1 0 0 0 0
|
|
|
2307 2 5 1 0 0 0 0
|
|
|
2308 2 6 1 0 0 0 0
|
|
|
2309 3 7 1 0 0 0 0
|
|
|
2310 3 8 2 0 0 0 0
|
|
|
2311 4 9 2 0 0 0 0
|
|
|
2312 5 10 1 0 0 0 0
|
|
|
2313 5 11 1 6 0 0 0
|
|
|
2314 6 12 2 0 0 0 0
|
|
|
2315 7 13 2 0 0 0 0
|
|
|
2316 9 14 1 0 0 0 0
|
|
|
2317 10 15 1 0 0 0 0
|
|
|
2318 10 16 1 0 0 0 0
|
|
|
2319 14 17 1 0 0 0 0
|
|
|
2320 15 18 1 0 0 0 0
|
|
|
2321 15 19 1 0 0 0 0
|
|
|
2322 16 20 1 0 0 0 0
|
|
|
2323 18 21 1 0 0 0 0
|
|
|
2324 19 22 1 0 0 0 0
|
|
|
2325 21 23 1 0 0 0 0
|
|
|
2326 23 24 2 0 0 0 0
|
|
|
2327 8 12 1 0 0 0 0
|
|
|
2328 9 13 1 0 0 0 0
|
|
|
2329 20 21 1 0 0 0 0
|
|
|
2330 20 22 1 0 0 0 0
|
|
|
2331 10 25 1 6 0 0 0
|
|
|
2332 21 26 1 1 0 0 0
|
|
|
2333 M END
|
|
|
2334 > <Name>
|
|
|
2335 Quinidine
|
|
|
2336
|
|
|
2337 > <MolecularFormula>
|
|
|
2338 C20H24N2O2
|
|
|
2339
|
|
|
2340 > <MolecularWeight>
|
|
|
2341 324.42
|
|
|
2342
|
|
|
2343 > <ExactMass>
|
|
|
2344 324.1838
|
|
|
2345
|
|
|
2346 > <HeavyAtoms>
|
|
|
2347 24
|
|
|
2348
|
|
|
2349 > <Rings>
|
|
|
2350 5
|
|
|
2351
|
|
|
2352 > <AromaticRings>
|
|
|
2353 2
|
|
|
2354
|
|
|
2355 > <MolecularVolume>
|
|
|
2356 303.26
|
|
|
2357
|
|
|
2358 > <RotatableBonds>
|
|
|
2359 4
|
|
|
2360
|
|
|
2361 > <HydrogenBondDonors>
|
|
|
2362 1
|
|
|
2363
|
|
|
2364 > <HydrogenBondAcceptors>
|
|
|
2365 4
|
|
|
2366
|
|
|
2367 > <SLogP>
|
|
|
2368 4.03
|
|
|
2369
|
|
|
2370 > <SMR>
|
|
|
2371 96.52
|
|
|
2372
|
|
|
2373 > <TPSA>
|
|
|
2374 45.59
|
|
|
2375
|
|
|
2376 > <Fsp3Carbons>
|
|
|
2377 0.45
|
|
|
2378
|
|
|
2379 > <Sp3Carbons>
|
|
|
2380 9
|
|
|
2381
|
|
|
2382 > <MolecularComplexity>
|
|
|
2383 59
|
|
|
2384
|
|
|
2385 > <PathLengthFingerprints>
|
|
|
2386 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;161;NumericalValues;IDsAndValuesString;C N O C:C C:N C=C CC CN CO C:C:C C:C:N C:CC C:CO C:N:C C=CC CCC CCN CCO CNC COC C:C:C:C C:C:C:N C:C:CC C:C:CO C:C:N:C C:CCC C:CCO C:COC C=CCC CCCC CCCN CCCO CCNC NCCO C:C:C:C:C C:C:C:C:N C:C:C:CC C:C:C:CO C:C:C:N:C C:C:CCC C:C:CCO C:C:COC C:C:N:C:C C:CCCC C:CCCN C=CCCC C=CCCN CC:C:C:N CCCCC CCCCN CCCCO CCCNC CCNCC CNCCO C:C:C:C:C:C C:C:C:C:C:N C:C:C:C:CC C:C:C:C:CO C:C:C:C:N:C C:C:C:CCC C:C:C:CCO C:C:C:COC C:C:C:N:C:C C:C:CCCC C:C:CCCN C:CCCCC C:CCCNC C:N:C:C:CC C=CCCCC C=CCCNC CC:C:C:CO CCC:C:C:N CCCCCC CCCCCN CCCCCO CCCCNC CCCNCC CCNCCO N:C:C:C:CO N:C:C:CCO C:C:C:C:C:C:C C:C:C:C:C:C:N C:C:C:C:C:CC C:C:C:C:C:CO C:C:C:C:C:N:C C:C:C:C:CCC C:C:C:C:CCO C:C:C:C:COC C:C:C:C:N:C:C C:C:C:CCCC C:C:C:CCCN C:C:C:N:C:C:C C:C:CCCCC C:C:CCCNC C:C:N:C:C:CC C:CCCCCC C:CCCNCC C:N:C:C:C:CO C:N:C:C:CCC C:N:C:C:CCO C=CCCCCC C=CCCCCN C=CCCNCC CC:C:C:COC CCC:C:C:CO CCCC:C:C:N CCCCCCC CCCCCCO CCCCCNC CCCCNCC CCCNCCC CCCNCCO COC:C:C:C:N N:C:C:CCCN OC:C:C:CCO C:C:C:C:C:C:C:C C:C:C:C:C:C:C:N C:C:C:C:C:C:CC C:C:C:C:C:C:CO C:C:C:C:C:C:N:C C:C:C:C:C:CCC C:C:C:C:C:CCO C:C:C:C:C:COC C:C:C:C:C:N:C:C C:C:C:C:CCCC C:C:C:C:CCCN C:C:C:C:N:C:C:C C:C:C:CCCCC C:C:C:CCCNC C:C:C:N:C:C:CC C:C:CCCCCC C:C:CCCNCC C:C:N:C:C:C:CO C:C:N:C:C:CCC C:C:N:C:C:CCO C:CCCCCCC C:CCCNCCC C:N:C:C:C:COC C:N:C:C:CCCC C:N:C:C:CCCN C=CCCCCCC C=CCCCCCO C=CCCCCNC C=CCCNCCC C=CCCNCCO CC:C:C:C:C:CO CC:C:C:N:C:C:C CCC:C:C:COC CCCC:C:C:CO CCCCC:C:C:N CCCCCCNC CCCCCNCC CCCCNCCC CCCCNCCO CNCCC:C:C:N CNCCCCCN COC:C:C:CCO N:C:C:C:C:C:C:C N:C:C:C:C:C:CO NCCC:C:C:CO OC:C:C:C:C:C:C;20 2 2 9 2 1 9 3 3 10 3 2 2 1 1 10 4 2 3 1 11 4 3 2 3 2 2 2 2 10 5 1 8 1 12 4 2 3 4 3 3 2 2 2 2 2 1 2 8 6 1 10 5 2 7 3 2 3 2 2 2 3 4 3 3 2 4 2 2 2 1 2 5 3 2 8 7 2 2 2 6 2 2 3 3 2 2 3 3 2 2 2 3 6 2 4 4 2 2 2 1 2 3 1 1 2 3 3 10 7 3 3 2 2 1 4 1 1 1 2 2 2 3 4 2 2 3 2 4 1 6 6 2 2 2 6 6 2 2 2 1 1 4 1 1 1 2 1 1 2 4 6 9 4 4 3 1 2 1 1 1
|
|
|
2387
|
|
|
2388 $$$$
|
|
|
2389 Levomethadyl acetate
|
|
|
2390 NPC 12051113412D
|
|
|
2391
|
|
|
2392 26 27 0 0 1 0 999 V2000
|
|
|
2393 13.0224 -13.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2394 13.0224 -13.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2395 13.7338 -14.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2396 14.4452 -13.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2397 14.4452 -13.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2398 13.7338 -12.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2399 15.8676 -13.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2400 15.8676 -13.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2401 15.1562 -12.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2402 16.5372 -14.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2403 17.2482 -13.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2404 17.2482 -13.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2405 16.5372 -12.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2406 15.5606 -11.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2407 16.5391 -11.5791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
2408 14.5085 -11.7158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
2409 17.0669 -12.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2410 16.7871 -10.7799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2411 17.5505 -10.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2412 16.1917 -10.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2413 14.7440 -10.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2414 13.7051 -11.9046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2415 13.1898 -11.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2416 14.1886 -10.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2417 12.3791 -11.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2418 13.4617 -10.5277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2419 1 2 2 0 0 0 0
|
|
|
2420 2 3 1 0 0 0 0
|
|
|
2421 3 4 2 0 0 0 0
|
|
|
2422 4 5 1 0 0 0 0
|
|
|
2423 5 6 2 0 0 0 0
|
|
|
2424 1 6 1 0 0 0 0
|
|
|
2425 7 8 1 0 0 0 0
|
|
|
2426 8 9 1 0 0 0 0
|
|
|
2427 5 9 1 0 0 0 0
|
|
|
2428 7 10 2 0 0 0 0
|
|
|
2429 10 11 1 0 0 0 0
|
|
|
2430 11 12 2 0 0 0 0
|
|
|
2431 12 13 1 0 0 0 0
|
|
|
2432 8 13 2 0 0 0 0
|
|
|
2433 9 14 1 0 0 0 0
|
|
|
2434 14 15 1 0 0 0 0
|
|
|
2435 9 16 1 0 0 0 0
|
|
|
2436 15 17 1 1 0 0 0
|
|
|
2437 15 18 1 0 0 0 0
|
|
|
2438 18 19 1 0 0 0 0
|
|
|
2439 18 20 1 0 0 0 0
|
|
|
2440 16 21 1 0 0 0 0
|
|
|
2441 16 22 1 1 0 0 0
|
|
|
2442 22 23 1 0 0 0 0
|
|
|
2443 21 24 1 0 0 0 0
|
|
|
2444 23 25 1 0 0 0 0
|
|
|
2445 23 26 2 0 0 0 0
|
|
|
2446 M END
|
|
|
2447 > <Name>
|
|
|
2448 Levomethadyl acetate
|
|
|
2449
|
|
|
2450 > <MolecularFormula>
|
|
|
2451 C23H31NO2
|
|
|
2452
|
|
|
2453 > <MolecularWeight>
|
|
|
2454 353.50
|
|
|
2455
|
|
|
2456 > <ExactMass>
|
|
|
2457 353.2355
|
|
|
2458
|
|
|
2459 > <HeavyAtoms>
|
|
|
2460 26
|
|
|
2461
|
|
|
2462 > <Rings>
|
|
|
2463 2
|
|
|
2464
|
|
|
2465 > <AromaticRings>
|
|
|
2466 2
|
|
|
2467
|
|
|
2468 > <MolecularVolume>
|
|
|
2469 370.04
|
|
|
2470
|
|
|
2471 > <RotatableBonds>
|
|
|
2472 9
|
|
|
2473
|
|
|
2474 > <HydrogenBondDonors>
|
|
|
2475 0
|
|
|
2476
|
|
|
2477 > <HydrogenBondAcceptors>
|
|
|
2478 3
|
|
|
2479
|
|
|
2480 > <SLogP>
|
|
|
2481 5.23
|
|
|
2482
|
|
|
2483 > <SMR>
|
|
|
2484 108.30
|
|
|
2485
|
|
|
2486 > <TPSA>
|
|
|
2487 29.54
|
|
|
2488
|
|
|
2489 > <Fsp3Carbons>
|
|
|
2490 0.43
|
|
|
2491
|
|
|
2492 > <Sp3Carbons>
|
|
|
2493 10
|
|
|
2494
|
|
|
2495 > <MolecularComplexity>
|
|
|
2496 48
|
|
|
2497
|
|
|
2498 > <PathLengthFingerprints>
|
|
|
2499 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;95;NumericalValues;IDsAndValuesString;C N O C:C C=O CC CN CO C:C:C C:CC CC=O CCC CCN CCO CNC COC O=CO C:C:C:C C:C:CC C:CCC CCCC CCCN CCCO CCNC CCOC COC=O C:C:C:C:C C:C:C:CC C:C:CCC C:CCC:C C:CCCC C:CCCO CCCCC CCCCN CCCCO CCCNC CCCOC CCOC=O CCOCC C:C:C:C:C:C C:C:C:C:CC C:C:C:CCC C:C:CCC:C C:C:CCCC C:C:CCCO C:CCCCC C:CCCCN C:CCCOC CCCCCC CCCCCN CCCCCO CCCCNC CCCCOC CCCOC=O CCCOCC NCCCCO C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:CCC C:C:C:CCC:C C:C:C:CCCC C:C:C:CCCO C:C:CCC:C:C C:C:CCCCC C:C:CCCCN C:C:CCCOC C:CCCCNC C:CCCOC=O C:CCCOCC CCCCCCC CCCCCCN CCCCCNC CCCCCOC CCCCOC=O CCCCOCC CNCCCCO COCCCCN C:C:C:C:C:CCC C:C:C:C:CCC:C C:C:C:C:CCCC C:C:C:C:CCCO C:C:C:CCC:C:C C:C:C:CCCCC C:C:C:CCCCN C:C:C:CCCOC C:C:CCCCNC C:C:CCCOC=O C:C:CCCOCC CC:C:C:C:C:C:C CCCCCCNC CCCCCOC=O CCCCCOCC CCOCCCCN CNCCCCOC NCCCCOC=O;23 1 2 12 1 9 3 2 12 4 1 10 2 3 3 1 1 12 4 12 8 1 4 4 3 1 12 4 12 4 8 4 7 3 1 2 4 2 2 2 4 12 8 8 4 8 4 4 2 1 1 6 1 4 4 1 2 2 12 8 8 4 4 8 4 4 8 4 4 1 1 2 1 1 1 2 1 6 8 8 4 8 8 4 4 8 4 4 2 2 1 1 1 2 1
|
|
|
2500
|
|
|
2501 $$$$
|
|
|
2502 Talampicillin
|
|
|
2503 NPC 12051113412D
|
|
|
2504
|
|
|
2505 34 38 0 0 1 0 999 V2000
|
|
|
2506 1.8375 0.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2507 1.0493 0.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2508 1.8375 0.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2509 0.5644 0.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2510 -0.2202 0.6951 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
2511 -1.0452 0.6951 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
2512 -1.6286 1.2784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2513 -1.4151 2.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2514 -0.6182 2.2889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2515 -1.9984 2.6587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
2516 -2.7953 2.4452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2517 -1.7849 3.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2518 -0.9880 3.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2519 -0.7745 4.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2520 -1.3578 5.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2521 -2.1547 4.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2522 -2.3683 4.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2523 -1.0452 -0.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2524 -1.6286 -0.7133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2525 -0.2202 -0.1299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2526 0.5644 -0.3849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
2527 0.8193 -1.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2528 1.6263 -1.3410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2529 0.2673 -1.7826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2530 0.5222 -2.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2531 0.0373 -3.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2532 0.5222 -3.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2533 0.2673 -4.6867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2534 1.3069 -3.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2535 2.0213 -4.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2536 2.7358 -3.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2537 2.7358 -2.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2538 2.0213 -2.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2539 1.3069 -2.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2540 1 2 1 0 0 0 0
|
|
|
2541 2 3 1 0 0 0 0
|
|
|
2542 2 4 1 0 0 0 0
|
|
|
2543 5 4 1 6 0 0 0
|
|
|
2544 5 6 1 0 0 0 0
|
|
|
2545 6 7 1 6 0 0 0
|
|
|
2546 7 8 1 0 0 0 0
|
|
|
2547 8 9 2 0 0 0 0
|
|
|
2548 8 10 1 0 0 0 0
|
|
|
2549 10 11 1 6 0 0 0
|
|
|
2550 10 12 1 0 0 0 0
|
|
|
2551 12 13 1 0 0 0 0
|
|
|
2552 13 14 2 0 0 0 0
|
|
|
2553 14 15 1 0 0 0 0
|
|
|
2554 15 16 2 0 0 0 0
|
|
|
2555 16 17 1 0 0 0 0
|
|
|
2556 12 17 2 0 0 0 0
|
|
|
2557 6 18 1 0 0 0 0
|
|
|
2558 18 19 2 0 0 0 0
|
|
|
2559 18 20 1 0 0 0 0
|
|
|
2560 5 20 1 0 0 0 0
|
|
|
2561 20 21 1 0 0 0 0
|
|
|
2562 2 21 1 0 0 0 0
|
|
|
2563 21 22 1 6 0 0 0
|
|
|
2564 22 23 2 0 0 0 0
|
|
|
2565 22 24 1 0 0 0 0
|
|
|
2566 24 25 1 0 0 0 0
|
|
|
2567 25 26 1 0 0 0 0
|
|
|
2568 26 27 1 0 0 0 0
|
|
|
2569 27 28 2 0 0 0 0
|
|
|
2570 27 29 1 0 0 0 0
|
|
|
2571 29 30 1 0 0 0 0
|
|
|
2572 30 31 2 0 0 0 0
|
|
|
2573 31 32 1 0 0 0 0
|
|
|
2574 32 33 2 0 0 0 0
|
|
|
2575 33 34 1 0 0 0 0
|
|
|
2576 25 34 1 0 0 0 0
|
|
|
2577 29 34 2 0 0 0 0
|
|
|
2578 M END
|
|
|
2579 > <Name>
|
|
|
2580 Talampicillin
|
|
|
2581
|
|
|
2582 > <MolecularFormula>
|
|
|
2583 C24H23N3O6S
|
|
|
2584
|
|
|
2585 > <MolecularWeight>
|
|
|
2586 481.52
|
|
|
2587
|
|
|
2588 > <ExactMass>
|
|
|
2589 481.1308
|
|
|
2590
|
|
|
2591 > <HeavyAtoms>
|
|
|
2592 34
|
|
|
2593
|
|
|
2594 > <Rings>
|
|
|
2595 5
|
|
|
2596
|
|
|
2597 > <AromaticRings>
|
|
|
2598 2
|
|
|
2599
|
|
|
2600 > <MolecularVolume>
|
|
|
2601 418.01
|
|
|
2602
|
|
|
2603 > <RotatableBonds>
|
|
|
2604 6
|
|
|
2605
|
|
|
2606 > <HydrogenBondDonors>
|
|
|
2607 2
|
|
|
2608
|
|
|
2609 > <HydrogenBondAcceptors>
|
|
|
2610 9
|
|
|
2611
|
|
|
2612 > <SLogP>
|
|
|
2613 2.79
|
|
|
2614
|
|
|
2615 > <SMR>
|
|
|
2616 124.13
|
|
|
2617
|
|
|
2618 > <TPSA>
|
|
|
2619 130.10
|
|
|
2620
|
|
|
2621 > <Fsp3Carbons>
|
|
|
2622 0.33
|
|
|
2623
|
|
|
2624 > <Sp3Carbons>
|
|
|
2625 8
|
|
|
2626
|
|
|
2627 > <MolecularComplexity>
|
|
|
2628 62
|
|
|
2629
|
|
|
2630 > <PathLengthFingerprints>
|
|
|
2631 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;307;NumericalValues;IDsAndValuesString;C N O S C:C C=O CC CN CO CS C:C:C C:CC CC=O CCC CCN CCO CCS CNC COC CSC NC=O NCS O=CO OCO C:C:C:C C:C:CC C:CC=O C:CCC C:CCN C:CCO CC:CC CCC=O CCCC CCCN CCCO CCCS CCNC CCOC CCSC CNC=O CNCS COC=O COCO CSCN NCC=O NCCN NCCO NCCS C:C:C:C:C C:C:C:CC C:C:CC=O C:C:CCC C:C:CCN C:C:CCO C:CCC=O C:CCCN C:CCOC CC:CC=O CC:CCO CCCC=O CCCCO CCCNC CCCOC CCCSC CCNC=O CCNCC CCNCS CCOC=O CCOCC CCOCO CCSCC CCSCN CNCC=O CNCCN CNCCO CNCCS CNCSC COCCN COCOC CSCCN NCCCS O=CCCS O=CNCS O=COCO OCCCS C:C:C:C:C:C C:C:C:C:CC C:C:C:CC=O C:C:C:CCC C:C:C:CCN C:C:C:CCO C:C:CCC=O C:C:CCCN C:C:CCOC C:CCCNC C:CCOC=O C:CCOCC C:CCOCO CC:CCOC CCCCOC CCCNC=O CCCNCC CCCNCS CCCOCC CCCOCO CCCSCC CCNCC=O CCNCCN CCNCCO CCNCCS CCNCSC CCOCCN CCOCOC CCSCCN CCSCNC CNCCCN CNCCCS CNCCNC CNCCOC CNCCSC COCCCS COCOC=O CSCCC=O CSCCCN CSCCCO CSCNC=O NCCNC=O NCCNCC NCCNCS NCCOCO O=CC:CCO O=CCCNC O=CCNC=O O=CCNCS O=CNCCO O=CNCCS OCC:CCO OCCNCS SCCCNC C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:CC=O C:C:C:C:CCC C:C:C:C:CCN C:C:C:C:CCO C:C:C:CCC=O C:C:C:CCCN C:C:C:CCOC C:C:CCCNC C:C:CCOC=O C:C:CCOCC C:C:CCOCO C:CCCNCC C:CCOCC:C C:CCOCCC C:CCOCCN C:CCOCOC CC:CCOC=O CC:CCOCC CCCCOCC CCCCOCO CCCNCC=O CCCNCCC CCCNCCN CCCNCCO CCCNCCS CCCNCSC CCCOCOC CCCSCCC CCCSCCN CCCSCNC CCNCCC=O CCNCCCN CCNCCCS CCNCCNC CCNCCOC CCNCCSC CCNCSCC CCOCCCS CCOCCNC CCOCOC=O CCOCOCC CCSCCC=O CCSCCCN CCSCCCO CCSCCNC CCSCNC=O CNCCNC=O CNCCNCC CNCCNCS CNCCOCO CNCCSCN COCC:CC=O COCC:CCO COCCCSC COCCNC=O COCCNCS COCOCCN CSCCCNC CSCCNC=O CSCNCC=O CSCNCCN CSCNCCO NCCNCC=O NCCNCCN NCCNCCO NCCNCCS O=CC:CCOC O=COCOC=O OCC:CCOC OCOCCCS C:C:C:C:C:CC=O C:C:C:C:C:CCC C:C:C:C:C:CCN C:C:C:C:C:CCO C:C:C:C:CCC=O C:C:C:C:CCCN C:C:C:C:CCOC C:C:C:CCCNC C:C:C:CCOC=O C:C:C:CCOCC C:C:C:CCOCO C:C:CCCNCC C:C:CCOCC:C C:C:CCOCCC C:C:CCOCCN C:C:CCOCOC C:CCCNCC=O C:CCCNCCN C:CCCNCCS C:CCOCCCC C:CCOCCCS C:CCOCCNC C:CCOCOC=O C:CCOCOCC CC:C:C:C:C:C:C CC:C:C:C:C:CC CC:CCOCCC CC:CCOCCN CCCCOCOC CCCNCCC=O CCCNCCCN CCCNCCCS CCCNCCNC CCCNCCOC CCCNCCSC CCCOCOC=O CCCOCOCC CCCSCCC=O CCCSCCCO CCCSCCNC CCCSCNC=O CCNCCCSC CCNCCNC=O CCNCCNCC CCNCCNCS CCNCCOCC CCNCCOCO CCNCCSCC CCOCC:CC=O CCOCC:CCO CCOCCCSC CCOCCNC=O CCOCCNCS CCOCOCCN CCSCCCNC CCSCCCOC CCSCCNC=O CCSCNCC=O CCSCNCCN CCSCNCCO CNCCNCC=O CNCCNCCN CNCCNCCO CNCCNCCS CNCCNCSC CNCCOCOC CNCSCCC=O CNCSCCCO COCC:CCOC COCCNCCN COCCNCSC COCOCCCS CSCCCOCO CSCCNCCN NCCNCCSC NCCOCOC=O NCCSCCC=O NCCSCCCO O=CC:CCOC=O O=CCCNCC=O O=CCCNCCO O=CCCNCCS O=CCCSCNC O=CCNCCCN O=CCNCCCS O=CNCCNC=O O=CNCCNCC O=CNCCNCS O=CNCCOCO O=CNCCSCN O=COCC:CCO OCCCSCNC OCCNCCCN OCCNCCCS OCOCCNCS SCCNCCCN;24 3 6 1 12 4 10 6 4 2 12 6 4 6 9 4 4 4 2 1 2 1 2 1 12 6 2 2 2 6 1 3 2 4 1 2 9 4 4 3 2 2 2 1 3 3 1 2 12 6 2 2 2 6 2 2 4 1 2 2 2 7 1 2 5 6 2 2 1 2 3 2 3 6 2 2 1 1 1 1 1 2 1 2 1 2 6 2 2 2 6 2 2 6 2 3 3 1 1 2 2 8 2 1 1 4 3 7 2 3 2 1 2 3 2 1 1 3 2 2 1 2 2 1 1 1 3 2 1 1 2 2 2 1 1 2 1 1 1 2 3 2 2 2 6 2 2 6 2 4 4 2 4 1 2 2 1 1 1 2 2 2 2 6 1 1 2 1 1 1 2 2 2 2 7 2 2 2 1 2 2 1 4 2 1 3 2 4 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 3 2 2 3 1 1 1 1 1 1 1 3 2 2 6 2 4 4 2 4 2 2 2 2 2 4 2 4 2 4 1 1 3 1 1 1 2 2 2 2 7 1 3 1 1 2 1 1 1 1 5 5 1 2 2 3 1 1 1 1 1 1 2 1 3 2 2 2 2 3 2 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
|
2632
|
|
|
2633 $$$$
|
|
|
2634 Fusidic acid
|
|
|
2635 NPC 12051113412D
|
|
|
2636
|
|
|
2637 37 40 0 0 1 0 999 V2000
|
|
|
2638 2.5226 -3.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2639 2.5226 -2.4116 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
2640 3.2370 -1.9991 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
2641 3.9515 -2.4116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2642 3.2370 -1.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2643 2.5226 -0.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2644 1.8081 -1.1741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
2645 1.8081 -0.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2646 1.8081 -1.9991 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
2647 1.0936 -2.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2648 0.3791 -1.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2649 0.3791 -1.1741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
2650 -0.0334 -1.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2651 1.0936 -0.7616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
2652 1.0936 0.0634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
2653 1.8081 0.4759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2654 0.3791 0.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2655 -0.3353 0.0634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
2656 -1.1200 0.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2657 -1.6049 -0.3491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
2658 -1.1200 -1.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2659 -0.3353 -0.7616 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
2660 -0.2766 -1.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2661 -2.4299 -0.3491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2662 -2.8424 0.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2663 -2.1279 0.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2664 -3.6674 0.3653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2665 -1.3749 1.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2666 -0.8229 1.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2667 -1.0778 2.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2668 -0.5258 3.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2669 -0.7807 3.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2670 -1.5877 4.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2671 -0.2287 4.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2672 -2.1819 1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2673 -2.4368 2.0591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2674 -2.7339 0.6614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2675 2 1 1 6 0 0 0
|
|
|
2676 2 3 1 0 0 0 0
|
|
|
2677 3 4 1 6 0 0 0
|
|
|
2678 3 5 1 0 0 0 0
|
|
|
2679 5 6 1 0 0 0 0
|
|
|
2680 7 6 1 0 0 0 0
|
|
|
2681 7 8 1 6 0 0 0
|
|
|
2682 7 9 1 0 0 0 0
|
|
|
2683 9 2 1 0 0 0 0
|
|
|
2684 9 10 1 1 0 0 0
|
|
|
2685 10 11 1 0 0 0 0
|
|
|
2686 12 11 1 0 0 0 0
|
|
|
2687 12 13 1 1 0 0 0
|
|
|
2688 14 12 1 1 0 0 0
|
|
|
2689 14 7 1 0 0 0 0
|
|
|
2690 14 15 1 0 0 0 0
|
|
|
2691 15 16 1 6 0 0 0
|
|
|
2692 15 17 1 0 0 0 0
|
|
|
2693 18 17 1 1 0 0 0
|
|
|
2694 18 19 1 0 0 0 0
|
|
|
2695 20 19 1 0 0 0 0
|
|
|
2696 20 21 1 0 0 0 0
|
|
|
2697 22 21 1 0 0 0 0
|
|
|
2698 12 22 1 0 0 0 0
|
|
|
2699 22 18 1 0 0 0 0
|
|
|
2700 22 23 1 6 0 0 0
|
|
|
2701 20 24 1 6 0 0 0
|
|
|
2702 24 25 1 0 0 0 0
|
|
|
2703 25 26 1 0 0 0 0
|
|
|
2704 25 27 2 0 0 0 0
|
|
|
2705 19 28 2 0 0 0 0
|
|
|
2706 28 29 1 0 0 0 0
|
|
|
2707 29 30 1 0 0 0 0
|
|
|
2708 30 31 1 0 0 0 0
|
|
|
2709 31 32 2 0 0 0 0
|
|
|
2710 32 33 1 0 0 0 0
|
|
|
2711 32 34 1 0 0 0 0
|
|
|
2712 28 35 1 0 0 0 0
|
|
|
2713 35 36 1 0 0 0 0
|
|
|
2714 35 37 2 0 0 0 0
|
|
|
2715 M END
|
|
|
2716 > <Name>
|
|
|
2717 Fusidic acid
|
|
|
2718
|
|
|
2719 > <MolecularFormula>
|
|
|
2720 C31H48O6
|
|
|
2721
|
|
|
2722 > <MolecularWeight>
|
|
|
2723 516.71
|
|
|
2724
|
|
|
2725 > <ExactMass>
|
|
|
2726 516.3451
|
|
|
2727
|
|
|
2728 > <HeavyAtoms>
|
|
|
2729 37
|
|
|
2730
|
|
|
2731 > <Rings>
|
|
|
2732 4
|
|
|
2733
|
|
|
2734 > <AromaticRings>
|
|
|
2735 0
|
|
|
2736
|
|
|
2737 > <MolecularVolume>
|
|
|
2738 537.60
|
|
|
2739
|
|
|
2740 > <RotatableBonds>
|
|
|
2741 6
|
|
|
2742
|
|
|
2743 > <HydrogenBondDonors>
|
|
|
2744 3
|
|
|
2745
|
|
|
2746 > <HydrogenBondAcceptors>
|
|
|
2747 6
|
|
|
2748
|
|
|
2749 > <SLogP>
|
|
|
2750 6.53
|
|
|
2751
|
|
|
2752 > <SMR>
|
|
|
2753 144.09
|
|
|
2754
|
|
|
2755 > <TPSA>
|
|
|
2756 104.06
|
|
|
2757
|
|
|
2758 > <Fsp3Carbons>
|
|
|
2759 0.81
|
|
|
2760
|
|
|
2761 > <Sp3Carbons>
|
|
|
2762 25
|
|
|
2763
|
|
|
2764 > <MolecularComplexity>
|
|
|
2765 42
|
|
|
2766
|
|
|
2767 > <PathLengthFingerprints>
|
|
|
2768 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;103;NumericalValues;IDsAndValuesString;C O C=C C=O CC CO C=CC CC=O CCC CCO COC O=CO C=CC=O C=CCC C=CCO CC=CC CCC=O CCCC CCCO CCOC COC=O C=CCCC C=CCOC CC=CC=O CC=CCC CC=CCO CCCC=O CCCCC CCCCO CCCOC CCOC=O CCOCC C=CCCC=C C=CCCCC C=CCCCO C=CCOC=O C=CCOCC CC=CCCC CC=CCOC CCC=CC=O CCC=CCC CCC=CCO CCCCC=O CCCCCC CCCCCO CCCCOC CCCOC=O CCCOCC O=CC=CCO OCC=CCO C=CCCC=CC C=CCCCC=O C=CCCCCC C=CCCCCO CC=CCCCC CC=CCCCO CC=CCOC=O CC=CCOCC CCC=CCCC CCC=CCOC CCCC=CC=O CCCC=CCO CCCCCCC CCCCCCO CCCCCOC CCCCOC=O CCCCOCC COCC=CC=O COCC=CCO OCCCCCC OCCCCCO C=CCCC=CCC C=CCCC=CCO C=CCCCCCC C=CCCCCCO C=CCCCCOC CC=CCCC=CC CC=CCCCC=O CC=CCCCCC CC=CCCCCO CCC=CCCCC CCC=CCCCO CCC=CCOC=O CCC=CCOCC CCCC=CCCC CCCC=CCOC CCCCC=CC=O CCCCC=CCO CCCCCCCC CCCCCCCO CCCCCCOC CCCCCOC=O CCCCCOCC CCOCC=CC=O CCOCC=CCO COCCCCCC COCCCCCO O=CC=CCCCO O=CC=CCOC=O O=COCC=CCO OCC=CCCCO OCCCCCCC OCCCCCCO;31 6 2 2 31 5 7 2 44 8 1 2 1 5 2 6 1 64 9 3 1 7 1 2 10 4 1 83 17 2 2 2 1 8 1 1 1 14 2 3 3 4 1 91 27 5 2 2 1 1 4 1 10 2 16 2 2 2 8 1 5 6 117 27 8 5 5 1 1 1 1 3 1 14 1 1 4 2 20 4 7 1 1 1 5 1 7 7 155 23 8 8 8 1 1 1 1 1 1 1 1 12 4
|
|
|
2769
|
|
|
2770 $$$$
|
|
|
2771 Metoserpate
|
|
|
2772 NPC 12051113412D
|
|
|
2773
|
|
|
2774 34 38 0 0 1 0 999 V2000
|
|
|
2775 -3.4918 -7.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2776 -3.9820 -7.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2777 -3.6525 -8.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2778 -2.8327 -8.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2779 -2.3425 -8.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2780 -2.6721 -7.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2781 -1.5213 -8.0677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2782 -1.3434 -7.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2783 -2.0546 -6.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2784 -1.3303 -5.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2785 -2.0480 -6.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2786 -0.6257 -6.8553 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
2787 -0.6192 -6.0303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2788 0.0855 -7.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2789 0.8032 -6.8667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
2790 0.0986 -5.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2791 0.8098 -6.0417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
2792 1.5144 -7.2848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
2793 2.2321 -6.8780 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
2794 2.2387 -6.0530 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
2795 1.5275 -5.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2796 -4.1427 -9.3818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2797 -4.9624 -9.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2798 -0.6257 -7.6803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2799 0.8098 -5.2167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2800 0.8032 -7.6917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2801 1.5079 -8.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2802 2.2190 -8.5280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2803 0.7901 -8.5166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2804 2.9433 -7.2962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2805 2.9564 -5.6462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2806 2.9629 -4.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2807 2.9368 -8.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2808 2.2125 -9.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2809 1 2 1 0 0 0 0
|
|
|
2810 2 3 2 0 0 0 0
|
|
|
2811 3 4 1 0 0 0 0
|
|
|
2812 4 5 2 0 0 0 0
|
|
|
2813 1 6 2 0 0 0 0
|
|
|
2814 7 5 1 0 0 0 0
|
|
|
2815 6 5 1 0 0 0 0
|
|
|
2816 9 6 1 0 0 0 0
|
|
|
2817 7 8 1 0 0 0 0
|
|
|
2818 11 9 1 0 0 0 0
|
|
|
2819 9 8 2 0 0 0 0
|
|
|
2820 8 12 1 0 0 0 0
|
|
|
2821 10 11 1 0 0 0 0
|
|
|
2822 10 13 1 0 0 0 0
|
|
|
2823 12 14 1 0 0 0 0
|
|
|
2824 14 15 1 0 0 0 0
|
|
|
2825 17 16 1 0 0 0 0
|
|
|
2826 13 16 1 0 0 0 0
|
|
|
2827 13 12 1 0 0 0 0
|
|
|
2828 15 18 1 0 0 0 0
|
|
|
2829 18 19 1 0 0 0 0
|
|
|
2830 19 20 1 0 0 0 0
|
|
|
2831 20 21 1 0 0 0 0
|
|
|
2832 17 21 1 0 0 0 0
|
|
|
2833 17 15 1 0 0 0 0
|
|
|
2834 3 22 1 0 0 0 0
|
|
|
2835 22 23 1 0 0 0 0
|
|
|
2836 12 24 1 1 0 0 0
|
|
|
2837 17 25 1 6 0 0 0
|
|
|
2838 15 26 1 6 0 0 0
|
|
|
2839 18 27 1 1 0 0 0
|
|
|
2840 27 28 1 0 0 0 0
|
|
|
2841 27 29 2 0 0 0 0
|
|
|
2842 19 30 1 6 0 0 0
|
|
|
2843 20 31 1 6 0 0 0
|
|
|
2844 31 32 1 0 0 0 0
|
|
|
2845 30 33 1 0 0 0 0
|
|
|
2846 28 34 1 0 0 0 0
|
|
|
2847 M END
|
|
|
2848 > <Name>
|
|
|
2849 Metoserpate
|
|
|
2850
|
|
|
2851 > <MolecularFormula>
|
|
|
2852 C24H32N2O5
|
|
|
2853
|
|
|
2854 > <MolecularWeight>
|
|
|
2855 428.52
|
|
|
2856
|
|
|
2857 > <ExactMass>
|
|
|
2858 428.2311
|
|
|
2859
|
|
|
2860 > <HeavyAtoms>
|
|
|
2861 31
|
|
|
2862
|
|
|
2863 > <Rings>
|
|
|
2864 5
|
|
|
2865
|
|
|
2866 > <AromaticRings>
|
|
|
2867 1
|
|
|
2868
|
|
|
2869 > <MolecularVolume>
|
|
|
2870 403.81
|
|
|
2871
|
|
|
2872 > <RotatableBonds>
|
|
|
2873 5
|
|
|
2874
|
|
|
2875 > <HydrogenBondDonors>
|
|
|
2876 1
|
|
|
2877
|
|
|
2878 > <HydrogenBondAcceptors>
|
|
|
2879 7
|
|
|
2880
|
|
|
2881 > <SLogP>
|
|
|
2882 4.19
|
|
|
2883
|
|
|
2884 > <SMR>
|
|
|
2885 119.34
|
|
|
2886
|
|
|
2887 > <TPSA>
|
|
|
2888 69.26
|
|
|
2889
|
|
|
2890 > <Fsp3Carbons>
|
|
|
2891 0.62
|
|
|
2892
|
|
|
2893 > <Sp3Carbons>
|
|
|
2894 15
|
|
|
2895
|
|
|
2896 > <MolecularComplexity>
|
|
|
2897 67
|
|
|
2898
|
|
|
2899 > <PathLengthFingerprints>
|
|
|
2900 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;282;NumericalValues;IDsAndValuesString;C N O C:C C=C C=O CC CN CO C:C:C C:CC C:CN C:CO C=CC C=CN CC=O CCC CCN CCO CNC COC O=CO C:C:C:C C:C:CC C:C:CN C:C:CO C:CC=C C:CCC C:CNC C:COC C=CCC C=CCN C=CNC CC:CN CC=CC CC=CN CCC=O CCCC CCCN CCCO CCNC CCOC COC=O NCCN OCCO C:C:C:C:C C:C:C:CC C:C:C:CN C:C:C:CO C:C:CC=C C:C:CCC C:C:CNC C:C:COC C:CC=CC C:CC=CN C:CCCC C:CNC=C C:CNCC C=CCCC C=CCCN C=CCNC CC=CCC CC=CCN CC=CNC CCC:CN CCC=CN CCCC=O CCCCC CCCCN CCCCO CCCNC CCCOC CCNCC CNCCN COCCO NC:C:CO O=CCCO OCCCO C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CN C:C:C:C:CO C:C:C:CC=C C:C:C:CCC C:C:C:CNC C:C:C:COC C:C:CC=CC C:C:CC=CN C:C:CCCC C:C:CNC=C C:C:CNCC C:CC=CCC C:CC=CCN C:CC=CNC C:CCCCN C:CNC=CC C:CNCCC C:CNCCN C=CCCCC C=CCCNC C=CCNCC CC:C:C:CO CC=CC:CN CC=CCCC CC=CCNC CCC=CCC CCC=CNC CCCC:CN CCCCC=O CCCCCC CCCCCN CCCCCO CCCCNC CCCCOC CCCNCC CCNCCN CNC:C:CO CNCCNC COC:C:CN COCCC=O COCCCO COCCOC NC=CCCN NCCCCO O=CCCCO OCCCCO C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CN C:C:C:C:C:CO C:C:C:C:CC=C C:C:C:C:CCC C:C:C:C:CNC C:C:C:C:COC C:C:C:CC=CC C:C:C:CC=CN C:C:C:CCCC C:C:C:CNC=C C:C:C:CNCC C:C:CC=CCC C:C:CC=CCN C:C:CC=CNC C:C:CCCCN C:C:CNC=CC C:C:CNCCC C:C:CNCCN C:CC=CCCC C:CC=CCNC C:CC=CNC:C C:CCCCNC C:CNC=CCC C:CNCCCC C:CNCCNC C=CC:C:C:CO C=CCCCCC C=CCCNCC C=CCNCCC C=CNC:C:CO CC:C:C:COC CC=CC:CNC CC=CCCCC CC=CCNCC CC=CNC:CC CCC:C:C:CO CCC:CNCC CCC=CC:CN CCC=CCCC CCC=CCNC CCCCCC=O CCCCCCC CCCCCCN CCCCCCO CCCCCNC CCCCCOC CCCCNCC CCCNCCC CCCNCCN CCNC:C:CO CCNCCNC CNC:C:COC CNC=CCCN CNCCC=CN CNCCCCO COCCCC=O COCCCCN COCCCCO COCCCOC NC:C:C:C:CO NC:CC=CCN NC:CCCCN NCCCCC=O NCCCCCO C:C:C:C:C:CC=C C:C:C:C:C:CCC C:C:C:C:C:CNC C:C:C:C:C:COC C:C:C:C:CC=CC C:C:C:C:CC=CN C:C:C:C:CCCC C:C:C:C:CNC=C C:C:C:C:CNCC C:C:C:CC=CCC C:C:C:CC=CCN C:C:C:CC=CNC C:C:C:CCCCN C:C:C:CNC=CC C:C:C:CNCCC C:C:C:CNCCN C:C:CC=CCCC C:C:CC=CCNC C:C:CC=CNC:C C:C:CCCCNC C:C:CNC=CC:C C:C:CNC=CCC C:C:CNCCCC C:C:CNCCNC C:CC=CCCCC C:CC=CCNCC C:CCCCNCC C:CNC=CCCN C:CNCCCCC C:CNCCNCC C=CC:C:C:COC C=CCCCCC=O C=CCCCCCC C=CCCCCCO C=CCCNCCC C=CCNCCCC C=CNC:C:COC CC:C:C:C:C:C:C CC:C:C:C:C:CN CC=CC:C:C:CO CC=CCCCCC CC=CCNCCC CC=CNC:C:CO CCC:C:C:COC CCC:CNCCC CCC:CNCCN CCC=CC:CNC CCC=CCCCC CCC=CCCNC CCC=CCNCC CCC=CNC:CC CCCC:C:C:CO CCCC:CNCC CCCC=CC:CN CCCCCCC=O CCCCCCCC CCCCCCCN CCCCCCCO CCCCCCNC CCCCCCOC CCCCCNCC CCCCNCCC CCCCNCCN CCCNC:C:CO CCCNCCNC CCNC:C:COC CCNCCCCO CNC:C:C:C:CO CNC=CCCNC CNCC=CC:CN CNCC=CCCN CNCCCC:CN CNCCCCC=O CNCCCCCN CNCCCCCO CNCCCCOC COC:C:C:C:CN COCCCCCN COCCCCOC NC:C:C:C:C:C:C NC=CC:C:C:CO NC=CCCNCC NCC=CC:CNC NCCCCCC=O NCCCCCCO NCCNC:C:CO O=CCCCCCO OC:C:C:C:C:C:C OCCCCCCC OCCCCCCO;24 2 5 6 1 1 14 5 8 6 2 2 2 3 1 1 16 5 5 4 4 1 6 2 2 2 2 2 2 2 2 1 1 1 2 2 2 18 5 7 9 5 1 1 1 6 2 2 2 2 2 2 2 2 2 2 1 2 1 1 2 3 2 1 1 1 3 19 7 10 9 7 5 3 2 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 1 1 2 1 2 3 1 1 1 4 13 8 13 12 10 9 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 1 2 3 2 2 2 4 1 4 2 2 4 2 4 3 2 1 2 1 4 2 1 2 1 1 1 1 3 9 8 11 15 13 13 4 3 1 2 1 1 1 2 1 1 2 1 1 1 1 2 5 1 1 1 1 2 2 2 2 2 2 2 1 2 3 2 2 2 4 1 4 1 2 2 4 4 2 6 2 4 4 2 1 2 2 3 3 1 1 1 2 8 5 2 2 1 1 1 2 2 1 1 2 1 1 2 8 6 6 13 11 14 11 4 1 3 1 3 1 1 2 1 2 4 1 10 2 1 5 1 1 1 3 1 1 5 1 1 1 2 2
|
|
|
2901
|
|
|
2902 $$$$
|
|
|
2903 Epitetracycline
|
|
|
2904 NPC 12051113412D
|
|
|
2905
|
|
|
2906 34 37 0 0 0 0 999 V2000
|
|
|
2907 -1.0353 -2.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2908 -1.0364 -3.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2909 -0.3212 -3.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2910 -0.3230 -1.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2911 0.3927 -2.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2912 0.3915 -3.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2913 1.1048 -3.4852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
2914 1.1071 -1.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2915 1.8249 -2.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2916 1.8214 -3.0720 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
2917 2.5318 -3.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2918 2.5387 -1.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2919 3.2537 -2.2512 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
2920 3.2471 -3.0762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
2921 3.9543 -3.4922 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
2922 3.9676 -1.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2923 4.6794 -2.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2924 4.6685 -3.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2925 5.3707 -3.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2926 6.0993 -2.2815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2927 5.3925 -1.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2928 5.3857 -1.0297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2929 3.9601 -1.0130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2930 3.9476 -4.3145 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
2931 3.2723 -1.4339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2932 2.5344 -1.0047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2933 1.1005 -1.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2934 -0.3293 -1.0047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2935 3.2295 -4.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2936 4.6590 -4.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2937 3.2390 -3.8976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2938 1.8133 -3.8935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2939 0.3877 -3.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2940 1.3173 -4.2811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
2941 14 15 1 0 0 0 0
|
|
|
2942 15 18 1 0 0 0 0
|
|
|
2943 17 16 1 0 0 0 0
|
|
|
2944 17 18 2 0 0 0 0
|
|
|
2945 5 8 1 0 0 0 0
|
|
|
2946 6 7 1 0 0 0 0
|
|
|
2947 7 10 1 0 0 0 0
|
|
|
2948 9 8 1 0 0 0 0
|
|
|
2949 9 10 1 0 0 0 0
|
|
|
2950 17 21 1 0 0 0 0
|
|
|
2951 18 19 1 0 0 0 0
|
|
|
2952 20 21 1 0 0 0 0
|
|
|
2953 21 22 2 0 0 0 0
|
|
|
2954 5 4 2 0 0 0 0
|
|
|
2955 16 23 2 0 0 0 0
|
|
|
2956 4 1 1 0 0 0 0
|
|
|
2957 15 24 1 6 0 0 0
|
|
|
2958 5 6 1 0 0 0 0
|
|
|
2959 13 25 1 1 0 0 0
|
|
|
2960 9 12 2 0 0 0 0
|
|
|
2961 12 26 1 0 0 0 0
|
|
|
2962 10 11 1 0 0 0 0
|
|
|
2963 8 27 2 0 0 0 0
|
|
|
2964 11 14 1 0 0 0 0
|
|
|
2965 4 28 1 0 0 0 0
|
|
|
2966 13 12 1 0 0 0 0
|
|
|
2967 24 29 1 0 0 0 0
|
|
|
2968 13 14 1 0 0 0 0
|
|
|
2969 24 30 1 0 0 0 0
|
|
|
2970 1 2 2 0 0 0 0
|
|
|
2971 14 31 1 1 0 0 0
|
|
|
2972 10 32 1 1 0 0 0
|
|
|
2973 2 3 1 0 0 0 0
|
|
|
2974 7 33 1 1 0 0 0
|
|
|
2975 3 6 2 0 0 0 0
|
|
|
2976 7 34 1 0 0 0 0
|
|
|
2977 13 16 1 0 0 0 0
|
|
|
2978 M END
|
|
|
2979 > <Name>
|
|
|
2980 Epitetracycline
|
|
|
2981
|
|
|
2982 > <MolecularFormula>
|
|
|
2983 C22H24N2O8
|
|
|
2984
|
|
|
2985 > <MolecularWeight>
|
|
|
2986 444.43
|
|
|
2987
|
|
|
2988 > <ExactMass>
|
|
|
2989 444.1533
|
|
|
2990
|
|
|
2991 > <HeavyAtoms>
|
|
|
2992 32
|
|
|
2993
|
|
|
2994 > <Rings>
|
|
|
2995 4
|
|
|
2996
|
|
|
2997 > <AromaticRings>
|
|
|
2998 1
|
|
|
2999
|
|
|
3000 > <MolecularVolume>
|
|
|
3001 400.02
|
|
|
3002
|
|
|
3003 > <RotatableBonds>
|
|
|
3004 2
|
|
|
3005
|
|
|
3006 > <HydrogenBondDonors>
|
|
|
3007 6
|
|
|
3008
|
|
|
3009 > <HydrogenBondAcceptors>
|
|
|
3010 10
|
|
|
3011
|
|
|
3012 > <SLogP>
|
|
|
3013 0.36
|
|
|
3014
|
|
|
3015 > <SMR>
|
|
|
3016 110.56
|
|
|
3017
|
|
|
3018 > <TPSA>
|
|
|
3019 181.62
|
|
|
3020
|
|
|
3021 > <Fsp3Carbons>
|
|
|
3022 0.41
|
|
|
3023
|
|
|
3024 > <Sp3Carbons>
|
|
|
3025 9
|
|
|
3026
|
|
|
3027 > <MolecularComplexity>
|
|
|
3028 64
|
|
|
3029
|
|
|
3030 > <PathLengthFingerprints>
|
|
|
3031 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;294;NumericalValues;IDsAndValuesString;C N O C:C C=C C=O CC CN CO C:C:C C:CC C:CO C=CC C=CO CC=O CCC CCN CCO CNC NC=O C:C:C:C C:C:CC C:C:CO C:CC=O C:CCC C:CCO C=CC=O C=CCC C=CCN C=CCO CC:CC CC:CO CC=CC CC=CO CCC=O CCCC CCCN CCCO CCNC NCCO O=CCO OCCO C:C:C:C:C C:C:C:CC C:C:C:CO C:C:CC=O C:C:CCC C:C:CCO C:CCC=C C:CCCC C=CCC=O C=CCCC C=CCCO C=CCNC CC:C:CO CC:CC=O CC:CCC CC:CCO CC=CC=O CC=CCC CC=CCN CC=CCO CCC:CO CCC=CO CCCC=O CCCCC CCCCN CCCCO CCCNC CNCCO NCC=CO NCCC=O NCCCO O=CC:CO O=CC=CO O=CCC=O O=CCCO C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CO C:C:C:CC=O C:C:C:CCC C:C:C:CCO C:C:CCC=C C:C:CCCC C:CCC=CC C:CCC=CO C:CCCC=C C:CCCCC C=CCC:CC C=CCC:CO C=CCCC=C C=CCCCC C=CCCCN C=CCCCO CC:CCCC CC=CCC=O CC=CCCC CC=CCCO CC=CCNC CCC:C:CO CCC:CC=O CCC:CCC CCC:CCO CCC=CC=O CCC=CCC CCC=CCN CCC=CCO CCCC:CO CCCC=CO CCCCC=O CCCCCC CCCCCN CCCCCO CCCCNC CNCCCO NCC=CC=O NCC=CCN NCCCC=O NCCCCO O=CC:CCO O=CC=CCO O=CCCCO OC:C:CCO OC=CCCO OCCCCO C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CO C:C:C:C:CC=O C:C:C:C:CCC C:C:C:C:CCO C:C:C:CCC=C C:C:C:CCCC C:C:CCC=CC C:C:CCC=CO C:C:CCCC=C C:C:CCCCC C:CCC=CCC C:CCC=CCO C:CCCC=CC C:CCCC=CO C:CCCCC=O C:CCCCCC C:CCCCCO C=CCC:CCC C=CCC:CCO C=CCCC:CC C=CCCC=CC C=CCCC=CO C=CCCCC=C C=CCCCC=O C=CCCCCC C=CCCCCN C=CCCCCO C=CCCCNC CC:C:C:C:CO CC:CCC=CC CC:CCC=CO CC:CCCCC CC=CCC:CO CC=CCCCC CC=CCCCN CC=CCCCO CCC=CCC=O CCC=CCCC CCC=CCCO CCC=CCNC CCCC:C:CO CCCC:CC=O CCCC=CC=O CCCC=CCN CCCC=CCO CCCCC:CO CCCCC=CO CCCCCC=O CCCCCCC CCCCCCN CCCCCCO CCCCCNC CNCC=CC=O CNCC=CCN CNCCCC=O CNCCCCO NCC=CCCO NCCCCCO O=CC=CCC=O O=CCCCCO OC:CCC=CO OC=CCCCO OCC=CCCO OCCCCCO C:C:C:C:C:CC=O C:C:C:C:C:CCC C:C:C:C:C:CCO C:C:C:C:CCC=C C:C:C:C:CCCC C:C:C:CCC=CC C:C:C:CCC=CO C:C:C:CCCC=C C:C:C:CCCCC C:C:CCC=CCC C:C:CCC=CCO C:C:CCCC=CC C:C:CCCC=CO C:C:CCCCC=O C:C:CCCCCC C:C:CCCCCO C:CCC=CCC=O C:CCC=CCCC C:CCCC=CCC C:CCCC=CCO C:CCCCCC:C C:CCCCCCC C:CCCCCCN C:CCCCCCO C=CCC:CCCC C=CCCC:C:CO C=CCCC:CC=O C=CCCC=CC=O C=CCCC=CCC C=CCCC=CCN C=CCCCC=CC C=CCCCCC=C C=CCCCCC=O C=CCCCCCC C=CCCCCCO C=CCCCCNC CC:C:C:C:C:C:C CC:C:C:C:C:CC CC:C:C:C:C:CO CC:CCC=CCC CC:CCC=CCO CC:CCCC=CC CC:CCCC=CO CC:CCCCCC CC=CCC:CCC CC=CCC:CCO CC=CCCC=CC CC=CCCC=CO CC=CCCCC=O CC=CCCCCC CC=CCCCCN CC=CCCCCO CC=CCCCNC CCC:C:C:C:CO CCC:CCC=CO CCC:CCCCC CCC=CCC:CO CCC=CCCCC CCC=CCCCN CCC=CCCCO CCCC:CCCC CCCC=CCC=O CCCC=CCCC CCCC=CCCO CCCC=CCNC CCCCC:C:CO CCCCC:CC=O CCCCC:CCO CCCCC=CC=O CCCCC=CCN CCCCC=CCO CCCCCC:CO CCCCCC=CO CCCCCCC=O CCCCCCCC CCCCCCCN CCCCCCCO CCCCCCNC CNCC=CCCO CNCCCCCO NCC=CCCCC NCC=CCCCO NCCCC=CC=O NCCCCC=CO NCCCCCC=O NCCCCCCN O=CC:CCCCC O=CC=CCCCC O=CC=CCCCO O=CCC=CCCO O=CCCCCCO OC:C:C:C:C:C:C OC:C:C:C:CCO OC:CCC=CCO OC:CCCCCO OC=CCC:CCO OC=CCCCCC OC=CCCCCO OCC:CCCCC OCC=CCCCC OCCC=CCCC OCCCCCCO;22 2 8 6 2 3 15 4 5 6 4 2 6 2 5 18 3 8 3 1 6 4 2 2 6 2 3 7 2 1 1 1 4 4 5 20 3 8 4 1 1 1 6 4 2 2 6 2 2 6 1 10 2 2 1 1 3 1 3 10 3 2 1 4 5 20 4 10 4 2 1 1 1 1 3 1 1 1 4 2 2 6 2 2 6 2 2 2 6 1 1 1 7 1 2 1 2 12 2 4 2 2 1 1 4 5 2 3 1 5 7 17 5 11 6 2 2 1 1 2 1 1 2 1 2 1 1 2 1 2 6 2 2 6 2 2 2 6 4 2 2 2 2 11 2 1 1 1 3 1 1 1 8 2 3 2 1 1 1 2 1 10 2 2 3 12 3 2 2 1 7 4 2 2 3 6 13 6 10 6 4 2 2 2 1 2 1 2 1 1 1 2 1 3 1 2 6 2 2 2 6 4 2 2 2 2 12 2 2 6 4 2 1 10 2 2 2 1 1 1 4 1 3 1 1 8 3 2 2 1 1 2 1 1 1 3 1 1 2 2 3 7 2 3 4 2 1 2 2 11 3 1 1 2 8 3 4 1 1 1 8 4 1 3 3 6 7 2 9 8 2 2 1 2 1 2 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2
|
|
|
3032
|
|
|
3033 $$$$
|
|
|
3034 Quinidine
|
|
|
3035 NPC 12051113412D
|
|
|
3036
|
|
|
3037 25 28 0 0 0 0 999 V2000
|
|
|
3038 4.5928 -5.3508 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
3039 5.3087 -5.7629 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
3040 6.0235 -5.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3041 6.0201 -4.5201 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
3042 5.3000 -4.1099 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
3043 4.5913 -4.5257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3044 2.4626 -4.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3045 1.7462 -4.5248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3046 1.7496 -5.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3047 2.4653 -5.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3048 3.1777 -5.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3049 3.1785 -4.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3050 3.8934 -4.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3051 3.8900 -3.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3052 4.6031 -2.8610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3053 5.3045 -3.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3054 3.1698 -2.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3055 2.4611 -3.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3056 3.8854 -5.7575 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
3057 6.7315 -4.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3058 7.3405 -4.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3059 3.8751 -4.9315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3060 5.5890 -4.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3061 5.0967 -4.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3062 3.8819 -6.5731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3063 4 20 1 1 0 0 0
|
|
|
3064 5 6 1 0 0 0 0
|
|
|
3065 20 21 2 0 0 0 0
|
|
|
3066 6 1 1 0 0 0 0
|
|
|
3067 1 22 1 6 0 0 0
|
|
|
3068 5 23 1 6 0 0 0
|
|
|
3069 23 24 1 0 0 0 0
|
|
|
3070 2 24 1 6 0 0 0
|
|
|
3071 2 1 1 0 0 0 0
|
|
|
3072 19 25 1 1 0 0 0
|
|
|
3073 2 3 1 0 0 0 0
|
|
|
3074 7 8 1 0 0 0 0
|
|
|
3075 8 9 2 0 0 0 0
|
|
|
3076 9 10 1 0 0 0 0
|
|
|
3077 10 11 2 0 0 0 0
|
|
|
3078 11 12 1 0 0 0 0
|
|
|
3079 12 7 1 0 0 0 0
|
|
|
3080 12 13 2 0 0 0 0
|
|
|
3081 13 14 1 0 0 0 0
|
|
|
3082 14 15 1 0 0 0 0
|
|
|
3083 15 16 1 0 0 0 0
|
|
|
3084 14 17 2 0 0 0 0
|
|
|
3085 17 18 1 0 0 0 0
|
|
|
3086 18 7 2 0 0 0 0
|
|
|
3087 3 4 1 0 0 0 0
|
|
|
3088 11 19 1 0 0 0 0
|
|
|
3089 19 1 1 0 0 0 0
|
|
|
3090 4 5 1 0 0 0 0
|
|
|
3091 M END
|
|
|
3092 > <Name>
|
|
|
3093 Quinidine
|
|
|
3094
|
|
|
3095 > <MolecularFormula>
|
|
|
3096 C20H24N2O2
|
|
|
3097
|
|
|
3098 > <MolecularWeight>
|
|
|
3099 324.42
|
|
|
3100
|
|
|
3101 > <ExactMass>
|
|
|
3102 324.1838
|
|
|
3103
|
|
|
3104 > <HeavyAtoms>
|
|
|
3105 24
|
|
|
3106
|
|
|
3107 > <Rings>
|
|
|
3108 5
|
|
|
3109
|
|
|
3110 > <AromaticRings>
|
|
|
3111 2
|
|
|
3112
|
|
|
3113 > <MolecularVolume>
|
|
|
3114 303.26
|
|
|
3115
|
|
|
3116 > <RotatableBonds>
|
|
|
3117 4
|
|
|
3118
|
|
|
3119 > <HydrogenBondDonors>
|
|
|
3120 1
|
|
|
3121
|
|
|
3122 > <HydrogenBondAcceptors>
|
|
|
3123 4
|
|
|
3124
|
|
|
3125 > <SLogP>
|
|
|
3126 4.03
|
|
|
3127
|
|
|
3128 > <SMR>
|
|
|
3129 96.52
|
|
|
3130
|
|
|
3131 > <TPSA>
|
|
|
3132 45.59
|
|
|
3133
|
|
|
3134 > <Fsp3Carbons>
|
|
|
3135 0.45
|
|
|
3136
|
|
|
3137 > <Sp3Carbons>
|
|
|
3138 9
|
|
|
3139
|
|
|
3140 > <MolecularComplexity>
|
|
|
3141 59
|
|
|
3142
|
|
|
3143 > <PathLengthFingerprints>
|
|
|
3144 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;164;NumericalValues;IDsAndValuesString;C N O C:C C:N C=C CC CN CO C:C:C C:C:N C:CC C:CO C:N:C C=CC CCC CCN CCO CNC COC C:C:C:C C:C:C:N C:C:CC C:C:CO C:C:N:C C:CCC C:CCO C:COC C=CCC CCCC CCCN CCCO CCNC NCCO C:C:C:C:C C:C:C:C:N C:C:C:CC C:C:C:CO C:C:C:N:C C:C:CCC C:C:CCO C:C:COC C:C:N:C:C C:CCCC C:CCCN C=CCCC C=CCCN CC:C:C:N CCCCC CCCCN CCCCO CCCNC CCNCC CNCCO C:C:C:C:C:C C:C:C:C:C:N C:C:C:C:CC C:C:C:C:CO C:C:C:C:N:C C:C:C:CCC C:C:C:CCO C:C:C:COC C:C:C:N:C:C C:C:CCCC C:C:CCCN C:CCCCC C:CCCNC C:N:C:C:CC C=CCCCC C=CCCNC CC:C:C:CO CCC:C:C:N CCCCCC CCCCCN CCCCCO CCCCNC CCCNCC CCNCCO N:C:C:C:CO N:C:C:CCO C:C:C:C:C:C:C C:C:C:C:C:C:N C:C:C:C:C:CC C:C:C:C:C:CO C:C:C:C:C:N:C C:C:C:C:CCC C:C:C:C:CCO C:C:C:C:COC C:C:C:C:N:C:C C:C:C:CCCC C:C:C:CCCN C:C:C:N:C:C:C C:C:CCCCC C:C:CCCNC C:C:N:C:C:CC C:CCCCCC C:CCCNCC C:N:C:C:C:CO C:N:C:C:CCC C:N:C:C:CCO C=CCCCCC C=CCCCCN C=CCCNCC CC:C:C:COC CCC:C:C:CO CCCC:C:C:N CCCCCCC CCCCCCN CCCCCCO CCCCCNC CCCCNCC CCCNCCC CCCNCCO COC:C:C:C:N N:C:C:CCCN OC:C:C:CCO C:C:C:C:C:C:C:C C:C:C:C:C:C:C:N C:C:C:C:C:C:CC C:C:C:C:C:C:CO C:C:C:C:C:C:N:C C:C:C:C:C:CCC C:C:C:C:C:CCO C:C:C:C:C:COC C:C:C:C:C:N:C:C C:C:C:C:CCCC C:C:C:C:CCCN C:C:C:C:N:C:C:C C:C:C:CCCCC C:C:C:CCCNC C:C:C:N:C:C:CC C:C:CCCCCC C:C:CCCNCC C:C:N:C:C:C:CO C:C:N:C:C:CCC C:C:N:C:C:CCO C:CCCCCCC C:CCCNCCC C:N:C:C:C:COC C:N:C:C:CCCC C:N:C:C:CCCN C=CCCCCCC C=CCCCCCO C=CCCCCNC C=CCCNCCC C=CCCNCCO CC:C:C:C:C:CO CC:C:C:N:C:C:C CCC:C:C:COC CCCC:C:C:CO CCCCC:C:C:N CCCCCCCN CCCCCCNC CCCCCNCC CCCCNCCC CCCCNCCO CNCCC:C:C:N CNCCCCCN COC:C:C:CCO N:C:C:C:C:C:C:C N:C:C:C:C:C:CO NCCC:C:C:CO NCCCCCCO OC:C:C:C:C:C:C;20 2 2 9 2 1 9 3 3 10 3 2 2 1 1 10 4 2 3 1 11 4 3 2 3 2 2 2 2 10 5 1 8 1 12 4 2 3 4 3 3 2 2 2 2 2 1 2 8 6 1 10 5 2 7 4 2 3 2 2 2 3 3 3 3 2 4 2 2 2 1 2 5 3 2 8 7 2 2 2 6 3 2 3 4 2 2 3 2 2 2 1 3 6 2 4 4 2 2 2 1 2 3 1 1 2 3 2 3 10 5 3 3 2 2 1 4 3 1 1 3 2 2 3 4 2 2 1 2 4 2 6 6 2 2 2 6 6 2 2 2 1 1 4 1 1 1 1 1 1 2 2 4 6 7 2 4 3 1 1 1 1 2 1
|
|
|
3145
|
|
|
3146 $$$$
|
|
|
3147 Boceprevir
|
|
|
3148 NPC 12051113412D
|
|
|
3149
|
|
|
3150 41 43 0 0 1 0 999 V2000
|
|
|
3151 0.4688 -8.4518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3152 1.1362 -7.9668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
3153 0.8813 -7.1823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
3154 0.0562 -7.1823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
3155 -0.1987 -7.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3156 0.4687 -6.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3157 -0.2457 -6.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3158 1.1832 -6.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3159 1.6349 -6.8467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3160 -0.6974 -6.8467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3161 1.8495 -8.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3162 2.5651 -7.9707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3163 3.2785 -8.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3164 3.9941 -7.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3165 4.7074 -8.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3166 5.4230 -7.9784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3167 4.7052 -9.2139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3168 3.9963 -7.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3169 3.2763 -9.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3170 1.8473 -9.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3171 3.9899 -9.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3172 4.7710 -9.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3173 4.2551 -10.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3174 5.0363 -10.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3175 0.4687 -9.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3176 1.1832 -9.6893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3177 -0.2457 -9.6893 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
3178 -0.9602 -9.2768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3179 -1.6747 -9.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3180 -2.3891 -9.2768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3181 -3.1036 -9.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3182 -3.8181 -9.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3183 -3.5161 -10.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3184 -2.6911 -10.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3185 -1.6747 -10.5143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3186 0.1668 -10.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3187 -0.6582 -10.4038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3188 0.9918 -10.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3189 -0.2457 -11.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3190 0.5793 -11.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3191 1.7195 -7.3835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3192 1 2 1 0 0 0 0
|
|
|
3193 2 3 1 0 0 0 0
|
|
|
3194 4 5 1 0 0 0 0
|
|
|
3195 1 5 1 0 0 0 0
|
|
|
3196 6 4 1 0 0 0 0
|
|
|
3197 4 3 1 0 0 0 0
|
|
|
3198 3 6 1 0 0 0 0
|
|
|
3199 6 7 1 0 0 0 0
|
|
|
3200 6 8 1 0 0 0 0
|
|
|
3201 3 9 1 1 0 0 0
|
|
|
3202 4 10 1 1 0 0 0
|
|
|
3203 2 11 1 0 0 0 0
|
|
|
3204 11 12 1 0 0 0 0
|
|
|
3205 12 13 1 0 0 0 0
|
|
|
3206 13 14 1 0 0 0 0
|
|
|
3207 14 15 1 0 0 0 0
|
|
|
3208 15 16 1 0 0 0 0
|
|
|
3209 15 17 2 0 0 0 0
|
|
|
3210 14 18 2 0 0 0 0
|
|
|
3211 13 19 1 0 0 0 0
|
|
|
3212 11 20 2 0 0 0 0
|
|
|
3213 19 21 1 0 0 0 0
|
|
|
3214 22 21 1 0 0 0 0
|
|
|
3215 21 23 1 0 0 0 0
|
|
|
3216 23 24 1 0 0 0 0
|
|
|
3217 24 22 1 0 0 0 0
|
|
|
3218 1 25 1 0 0 0 0
|
|
|
3219 25 26 2 0 0 0 0
|
|
|
3220 25 27 1 0 0 0 0
|
|
|
3221 27 28 1 0 0 0 0
|
|
|
3222 28 29 1 0 0 0 0
|
|
|
3223 29 30 1 0 0 0 0
|
|
|
3224 30 31 1 0 0 0 0
|
|
|
3225 31 32 1 0 0 0 0
|
|
|
3226 31 33 1 0 0 0 0
|
|
|
3227 31 34 1 0 0 0 0
|
|
|
3228 29 35 2 0 0 0 0
|
|
|
3229 27 36 1 0 0 0 0
|
|
|
3230 27 37 1 1 0 0 0
|
|
|
3231 36 38 1 0 0 0 0
|
|
|
3232 36 39 1 0 0 0 0
|
|
|
3233 36 40 1 0 0 0 0
|
|
|
3234 2 41 1 6 0 0 0
|
|
|
3235 M END
|
|
|
3236 > <Name>
|
|
|
3237 Boceprevir
|
|
|
3238
|
|
|
3239 > <MolecularFormula>
|
|
|
3240 C27H45N5O5
|
|
|
3241
|
|
|
3242 > <MolecularWeight>
|
|
|
3243 519.68
|
|
|
3244
|
|
|
3245 > <ExactMass>
|
|
|
3246 519.3421
|
|
|
3247
|
|
|
3248 > <HeavyAtoms>
|
|
|
3249 37
|
|
|
3250
|
|
|
3251 > <Rings>
|
|
|
3252 3
|
|
|
3253
|
|
|
3254 > <AromaticRings>
|
|
|
3255 0
|
|
|
3256
|
|
|
3257 > <MolecularVolume>
|
|
|
3258 524.33
|
|
|
3259
|
|
|
3260 > <RotatableBonds>
|
|
|
3261 12
|
|
|
3262
|
|
|
3263 > <HydrogenBondDonors>
|
|
|
3264 4
|
|
|
3265
|
|
|
3266 > <HydrogenBondAcceptors>
|
|
|
3267 10
|
|
|
3268
|
|
|
3269 > <SLogP>
|
|
|
3270 3.14
|
|
|
3271
|
|
|
3272 > <SMR>
|
|
|
3273 141.55
|
|
|
3274
|
|
|
3275 > <TPSA>
|
|
|
3276 150.70
|
|
|
3277
|
|
|
3278 > <Fsp3Carbons>
|
|
|
3279 0.81
|
|
|
3280
|
|
|
3281 > <Sp3Carbons>
|
|
|
3282 22
|
|
|
3283
|
|
|
3284 > <MolecularComplexity>
|
|
|
3285 62
|
|
|
3286
|
|
|
3287 > <PathLengthFingerprints>
|
|
|
3288 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;111;NumericalValues;IDsAndValuesString;C N O C=O CC CN CC=O CCC CCN CNC NC=O NCN CCC=O CCCC CCCN CCNC CNC=O CNCN NCC=O NCCN O=CC=O CCCC=O CCCCC CCCCN CCCNC CCNC=O CCNCC CCNCN CNCC=O CNCCN CNCNC NCCC=O NCCCN CCCCC=O CCCCCC CCCCNC CCCNC=O CCCNCC CCCNCN CCNCC=O CCNCCN CCNCNC CNCCC=O CNCCCN CNCCNC NCCCCC NCCNC=O NCCNCN NCNCC=O O=CCNC=O CCCCCC=O CCCCCCC CCCCCCN CCCCCNC CCCCNC=O CCCCNCC CCCNCC=O CCCNCCC CCCNCCN CCCNCNC CCNCCC=O CCNCCCN CCNCCNC CCNCNCC CNCCCCC CNCCCCN CNCCNC=O CNCCNCN CNCNCC=O CNCNCCN NCCCCC=O NCCCCCC NCCCCCN NCCCNC=O NCCNCC=O NCCNCCN O=CCCCCC O=CCCNC=O CCCCCCC=O CCCCCCCC CCCCCCNC CCCCCNC=O CCCCCNCC CCCCNCC=O CCCCNCCC CCCCNCCN CCCNCCC=O CCCNCCCN CCCNCCNC CCCNCNCC CCNCCCCC CCNCCCCN CCNCCNC=O CCNCCNCC CCNCCNCN CCNCNCC=O CCNCNCCN CNCCCCCC CNCCCCCN CNCCNCC=O CNCCNCCN CNCCNCNC NCCCCCC=O NCCCCCCC NCCCCCCN NCCCCCNC NCCCNCCN NCCNCCC=O O=CCCCCNC O=CNCCCCC O=CNCCCCN;27 5 5 5 24 10 5 30 13 6 5 1 4 22 12 16 5 2 4 2 1 7 20 15 14 10 6 5 4 6 1 1 1 7 10 22 9 12 3 3 7 5 1 1 4 15 2 1 1 3 7 4 4 12 9 24 3 6 8 3 1 1 9 6 8 1 3 2 1 1 1 4 1 1 2 1 1 1 3 2 6 8 22 7 27 14 1 1 10 9 3 1 5 4 3 3 3 1 2 3 2 2 1 3 1 2 1 1 2 2 1
|
|
|
3289
|
|
|
3290 $$$$
|
|
|
3291 Amrubicin
|
|
|
3292 NPC 12051113412D
|
|
|
3293
|
|
|
3294 36 40 0 0 0 0 999 V2000
|
|
|
3295 2.1187 -5.5360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
3296 2.3057 -4.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3297 1.7437 -4.1664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
3298 0.9455 -4.3841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3299 0.7381 -5.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3300 1.3247 -5.7584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
3301 -2.5321 -1.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3302 -2.5333 -2.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3303 -1.8139 -2.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3304 -1.8157 -1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3305 -1.1041 -1.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3306 -1.1048 -2.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3307 -0.3892 -2.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3308 -0.3918 -1.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3309 0.3285 -1.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3310 0.3268 -2.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3311 1.0413 -2.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3312 1.0406 -1.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3313 1.7556 -1.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3314 1.7592 -2.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3315 2.4703 -2.9869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
3316 3.1866 -2.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3317 3.1873 -1.7506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
3318 2.4715 -1.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3319 3.7189 -1.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3320 4.5277 -1.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3321 3.8371 -2.2541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3322 2.9184 -3.6772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3323 1.9124 -3.4874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3324 1.1235 -6.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3325 2.7037 -6.1042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3326 3.4313 -0.3419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3327 1.0382 -0.5086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3328 -0.3920 -0.5086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3329 -0.3920 -3.8106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3330 1.0186 -3.6089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3331 17 20 2 0 0 0 0
|
|
|
3332 8 9 1 0 0 0 0
|
|
|
3333 19 18 2 0 0 0 0
|
|
|
3334 18 15 1 0 0 0 0
|
|
|
3335 19 20 1 0 0 0 0
|
|
|
3336 9 12 2 0 0 0 0
|
|
|
3337 2 3 1 0 0 0 0
|
|
|
3338 11 10 2 0 0 0 0
|
|
|
3339 10 7 1 0 0 0 0
|
|
|
3340 11 12 1 0 0 0 0
|
|
|
3341 3 4 1 0 0 0 0
|
|
|
3342 19 24 1 0 0 0 0
|
|
|
3343 20 21 1 0 0 0 0
|
|
|
3344 21 22 1 0 0 0 0
|
|
|
3345 22 23 1 0 0 0 0
|
|
|
3346 23 24 1 0 0 0 0
|
|
|
3347 4 5 1 0 0 0 0
|
|
|
3348 23 25 1 1 0 0 0
|
|
|
3349 5 6 1 0 0 0 0
|
|
|
3350 25 26 1 0 0 0 0
|
|
|
3351 23 27 1 6 0 0 0
|
|
|
3352 11 14 1 0 0 0 0
|
|
|
3353 21 28 1 1 0 0 0
|
|
|
3354 12 13 1 0 0 0 0
|
|
|
3355 13 16 1 0 0 0 0
|
|
|
3356 6 30 1 6 0 0 0
|
|
|
3357 15 14 1 0 0 0 0
|
|
|
3358 1 31 1 6 0 0 0
|
|
|
3359 1 2 1 0 0 0 0
|
|
|
3360 25 32 2 0 0 0 0
|
|
|
3361 7 8 2 0 0 0 0
|
|
|
3362 18 33 1 0 0 0 0
|
|
|
3363 15 16 2 0 0 0 0
|
|
|
3364 14 34 2 0 0 0 0
|
|
|
3365 1 6 1 0 0 0 0
|
|
|
3366 13 35 2 0 0 0 0
|
|
|
3367 16 17 1 0 0 0 0
|
|
|
3368 17 36 1 0 0 0 0
|
|
|
3369 21 29 1 6 0 0 0
|
|
|
3370 3 29 1 1 0 0 0
|
|
|
3371 M END
|
|
|
3372 > <Name>
|
|
|
3373 Amrubicin
|
|
|
3374
|
|
|
3375 > <MolecularFormula>
|
|
|
3376 C25H25NO9
|
|
|
3377
|
|
|
3378 > <MolecularWeight>
|
|
|
3379 483.47
|
|
|
3380
|
|
|
3381 > <ExactMass>
|
|
|
3382 483.1529
|
|
|
3383
|
|
|
3384 > <HeavyAtoms>
|
|
|
3385 35
|
|
|
3386
|
|
|
3387 > <Rings>
|
|
|
3388 5
|
|
|
3389
|
|
|
3390 > <AromaticRings>
|
|
|
3391 2
|
|
|
3392
|
|
|
3393 > <MolecularVolume>
|
|
|
3394 423.81
|
|
|
3395
|
|
|
3396 > <RotatableBonds>
|
|
|
3397 3
|
|
|
3398
|
|
|
3399 > <HydrogenBondDonors>
|
|
|
3400 5
|
|
|
3401
|
|
|
3402 > <HydrogenBondAcceptors>
|
|
|
3403 10
|
|
|
3404
|
|
|
3405 > <SLogP>
|
|
|
3406 2.06
|
|
|
3407
|
|
|
3408 > <SMR>
|
|
|
3409 121.73
|
|
|
3410
|
|
|
3411 > <TPSA>
|
|
|
3412 178.68
|
|
|
3413
|
|
|
3414 > <Fsp3Carbons>
|
|
|
3415 0.40
|
|
|
3416
|
|
|
3417 > <Sp3Carbons>
|
|
|
3418 10
|
|
|
3419
|
|
|
3420 > <MolecularComplexity>
|
|
|
3421 62
|
|
|
3422
|
|
|
3423 > <PathLengthFingerprints>
|
|
|
3424 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;286;NumericalValues;IDsAndValuesString;C N O C:C C=O CC CN CO C:C:C C:CC C:CO CC=O CCC CCN CCO COC OCO C:C:C:C C:C:CC C:C:CO C:CC=O C:CCC C:CCO CC:CC CC:CO CCC=O CCCC CCCN CCCO CCOC COCO NCC=O OCCO C:C:C:C:C C:C:C:CC C:C:C:CO C:C:CC=O C:C:CCC C:C:CCO C:CCC:C C:CCCC C:CCCN C:CCOC CC:C:CC CC:C:CO CC:CC=O CC:CCC CC:CCO CCC:CO CCCC=O CCCCC CCCCN CCCCO CCCOC CCOCC CCOCO COCCO COCOC NCCCO O=CC:CO OC:CCO OCCCO C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CO C:C:C:CC=O C:C:C:CCC C:C:C:CCO C:C:CCC:C C:C:CCCC C:C:CCCN C:C:CCOC C:CCC:CC C:CCC:CO C:CCCC=O C:CCCCC C:CCCCN C:CCOCC C:CCOCO CC:C:C:CC CC:C:CC=O CC:C:CCC CC:C:CCO CC:CCCC CC:CCCN CC:CCOC CCC:C:CO CCC:CC=O CCC:CCC CCC:CCO CCCC:CO CCCCC=O CCCCCC CCCCCO CCCCOC CCCOCC CCCOCO CCOCCO CCOCOC COCC:CO COCCCN COCCCO NCCC:CO O=CC:C:CO O=CC:CC=O O=CCCCO OC:C:C:CO OC:C:CCO OCCCCO OCCOCO C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CO C:C:C:C:CC=O C:C:C:C:CCC C:C:C:C:CCO C:C:C:CCC:C C:C:C:CCCC C:C:C:CCCN C:C:C:CCOC C:C:CCC:C:C C:C:CCC:CC C:C:CCC:CO C:C:CCCC=O C:C:CCCCC C:C:CCCCN C:C:CCOCC C:C:CCOCO C:CCC:C:CC C:CCC:C:CO C:CCC:CC=O C:CCC:CCC C:CCCCC=O C:CCCCCC C:CCCCCO C:CCOCCC C:CCOCOC CC:C:C:C:CC CC:C:C:C:CO CC:C:C:CC=O CC:C:C:CCC CC:C:C:CCO CC:C:CCCC CC:C:CCCN CC:C:CCOC CC:CCC:CO CC:CCCC=O CC:CCCCC CC:CCOCC CC:CCOCO CCC:C:CC=O CCC:C:CCC CCC:C:CCO CCC:CCCC CCC:CCCN CCC:CCOC CCCC:C:CO CCCC:CCO CCCCC:CO CCCCCOC CCCCOCC CCCCOCO CCCOCCC CCCOCCO CCCOCOC CCOCC:CO CCOCCCN CCOCCCO CCOCOCC COCC:C:CO COCCCC=O COCCCCO COCOCCO NCCC:C:CO NCCC:CCO NCCCC:CO NCCCOCO O=CC:C:CCO O=CCCC:CO OC:CCOCO OCCCOCO C:C:C:C:C:CC=O C:C:C:C:C:CCC C:C:C:C:C:CCO C:C:C:C:CCC:C C:C:C:C:CCCC C:C:C:C:CCCN C:C:C:C:CCOC C:C:C:CCC:C:C C:C:C:CCC:CC C:C:C:CCC:CO C:C:C:CCCC=O C:C:C:CCCCC C:C:C:CCCCN C:C:C:CCOCC C:C:C:CCOCO C:C:CCC:C:CC C:C:CCC:C:CO C:C:CCC:CC=O C:C:CCC:CCC C:C:CCCCC=O C:C:CCCCCC C:C:CCCCCO C:C:CCOCCC C:C:CCOCOC C:CCC:C:C:CC C:CCC:C:CCC C:CCC:C:CCO C:CCC:CCC:C C:CCCCCC:C C:CCCCCOC C:CCOCCCC C:CCOCCCO C:CCOCOCC CC:C:C:C:C:C:C CC:C:C:C:C:CC CC:C:C:C:C:CO CC:C:C:C:CC=O CC:C:C:C:CCC CC:C:C:C:CCO CC:C:C:CCCC CC:C:C:CCCN CC:C:C:CCOC CC:C:CCC:CC CC:C:CCCC=O CC:C:CCCCC CC:C:CCCCN CC:C:CCOCC CC:C:CCOCO CC:CCC:C:CO CC:CCOCCC CC:CCOCOC CCC:C:C:C:CO CCC:C:C:CC=O CCC:C:C:CCC CCC:C:C:CCO CCC:C:CCCC CCC:C:CCCN CCC:C:CCOC CCC:CCCC=O CCC:CCCCC CCC:CCOCC CCC:CCOCO CCCC:C:CC=O CCCC:CCCC CCCC:CCOC CCCCC:C:CO CCCCC:CCO CCCCCC:CO CCCCCOCC CCCCCOCO CCCCOCCC CCCCOCOC CCCOCC:CO CCCOCCCN CCCOCCCO CCCOCOCC CCOCC:C:CO CCOCCCC=O CCOCCCCO CCOCOCCO COCC:C:CC=O COCC:CCCN COCOCC:CO COCOCCCN COCOCCCO NCCC:C:CC=O NCCC:CCCC NCCCC:C:CO O=CC:C:C:C:CO O=CC:C:C:CCO O=CC:CCC:CC O=CC:CCC:CO O=CCCC:C:CO O=CCCC:CCO O=CCCCC:CO O=CCCCOCO OC:C:C:C:C:C:C OC:C:C:C:CCO OC:C:CCOCO OC:CCCCCO OCC:CCCCC OCCCCCOC OCCCCOCC OCCCOCCC OCCCOCCO;25 1 9 12 3 15 1 8 12 12 4 6 12 3 9 2 1 12 12 4 8 12 2 3 4 2 9 3 7 5 2 1 2 12 12 4 8 12 2 8 6 2 2 2 4 4 6 1 4 2 6 1 6 4 3 3 1 1 1 2 1 3 2 12 4 8 12 2 16 6 2 2 4 4 2 7 2 2 2 4 2 4 1 1 1 1 4 4 1 1 3 1 1 3 3 4 2 1 3 1 1 3 1 2 2 1 2 1 2 1 2 6 2 8 12 2 16 6 2 2 8 6 4 2 8 2 2 2 4 4 6 3 2 3 2 2 2 2 4 4 8 2 3 1 1 2 1 1 1 1 2 2 1 1 1 1 3 1 4 4 4 3 1 1 2 1 1 3 2 1 1 1 1 1 1 1 1 1 1 1 1 4 6 1 16 6 2 2 16 6 4 2 8 2 2 2 4 4 8 6 2 4 2 2 2 8 4 2 2 1 2 2 2 2 6 3 4 2 4 1 6 2 2 2 1 4 1 1 1 2 1 1 4 4 4 2 3 1 1 1 1 1 1 3 1 1 2 1 3 4 2 3 3 1 1 1 3 1 1 2 2 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1
|
|
|
3425
|
|
|
3426 $$$$
|
|
|
3427 Clentiazem
|
|
|
3428 NPC 12051113412D
|
|
|
3429
|
|
|
3430 30 32 0 0 1 0 999 V2000
|
|
|
3431 2.0818 3.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3432 2.3832 3.2118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3433 1.8688 2.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3434 1.0531 2.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3435 0.5387 2.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3436 0.8401 1.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3437 1.6559 1.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3438 2.1702 1.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3439 0.3257 0.6317 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
3440 -0.4786 0.8153 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3441 -1.1236 0.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3442 -1.8381 0.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3443 -2.5526 0.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3444 -3.2670 0.7134 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3445 -2.5526 -0.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3446 -1.8381 -0.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3447 -1.1236 -0.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3448 -0.4786 -1.0385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3449 -0.6622 -1.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3450 -1.4505 -2.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3451 -1.6341 -2.8903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3452 -1.0294 -3.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3453 -2.4225 -3.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3454 0.3257 -0.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3455 0.8401 -1.4999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3456 0.6837 -0.1116 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
3457 1.5087 -0.1116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3458 1.9212 -0.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3459 1.5087 -1.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3460 2.7462 -0.8261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3461 1 2 1 0 0 0 0
|
|
|
3462 2 3 1 0 0 0 0
|
|
|
3463 3 4 1 0 0 0 0
|
|
|
3464 4 5 2 0 0 0 0
|
|
|
3465 5 6 1 0 0 0 0
|
|
|
3466 6 7 2 0 0 0 0
|
|
|
3467 7 8 1 0 0 0 0
|
|
|
3468 3 8 2 0 0 0 0
|
|
|
3469 9 6 1 1 0 0 0
|
|
|
3470 9 10 1 0 0 0 0
|
|
|
3471 10 11 1 0 0 0 0
|
|
|
3472 11 12 1 0 0 0 0
|
|
|
3473 12 13 2 0 0 0 0
|
|
|
3474 13 14 1 0 0 0 0
|
|
|
3475 13 15 1 0 0 0 0
|
|
|
3476 15 16 2 0 0 0 0
|
|
|
3477 16 17 1 0 0 0 0
|
|
|
3478 11 17 2 0 0 0 0
|
|
|
3479 17 18 1 0 0 0 0
|
|
|
3480 18 19 1 0 0 0 0
|
|
|
3481 19 20 1 0 0 0 0
|
|
|
3482 20 21 1 0 0 0 0
|
|
|
3483 21 22 1 0 0 0 0
|
|
|
3484 21 23 1 0 0 0 0
|
|
|
3485 18 24 1 0 0 0 0
|
|
|
3486 24 25 2 0 0 0 0
|
|
|
3487 24 26 1 0 0 0 0
|
|
|
3488 9 26 1 0 0 0 0
|
|
|
3489 26 27 1 1 0 0 0
|
|
|
3490 27 28 1 0 0 0 0
|
|
|
3491 28 29 1 0 0 0 0
|
|
|
3492 28 30 2 0 0 0 0
|
|
|
3493 M END
|
|
|
3494 > <Name>
|
|
|
3495 Clentiazem
|
|
|
3496
|
|
|
3497 > <MolecularFormula>
|
|
|
3498 C22H25ClN2O4S
|
|
|
3499
|
|
|
3500 > <MolecularWeight>
|
|
|
3501 448.96
|
|
|
3502
|
|
|
3503 > <ExactMass>
|
|
|
3504 448.1224
|
|
|
3505
|
|
|
3506 > <HeavyAtoms>
|
|
|
3507 30
|
|
|
3508
|
|
|
3509 > <Rings>
|
|
|
3510 3
|
|
|
3511
|
|
|
3512 > <AromaticRings>
|
|
|
3513 2
|
|
|
3514
|
|
|
3515 > <MolecularVolume>
|
|
|
3516 400.04
|
|
|
3517
|
|
|
3518 > <RotatableBonds>
|
|
|
3519 7
|
|
|
3520
|
|
|
3521 > <HydrogenBondDonors>
|
|
|
3522 0
|
|
|
3523
|
|
|
3524 > <HydrogenBondAcceptors>
|
|
|
3525 6
|
|
|
3526
|
|
|
3527 > <SLogP>
|
|
|
3528 4.88
|
|
|
3529
|
|
|
3530 > <SMR>
|
|
|
3531 121.00
|
|
|
3532
|
|
|
3533 > <TPSA>
|
|
|
3534 59.08
|
|
|
3535
|
|
|
3536 > <Fsp3Carbons>
|
|
|
3537 0.36
|
|
|
3538
|
|
|
3539 > <Sp3Carbons>
|
|
|
3540 8
|
|
|
3541
|
|
|
3542 > <MolecularComplexity>
|
|
|
3543 73
|
|
|
3544
|
|
|
3545 > <PathLengthFingerprints>
|
|
|
3546 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;281;NumericalValues;IDsAndValuesString;C Cl N O S C:C C=O CC CCl CN CO CS C:C:C C:CC C:CCl C:CN C:CO C:CS CC=O CCC CCN CCO CCS CNC COC CSC NC=O O=CO C:C:C:C C:C:CC C:C:CCl C:C:CN C:C:CO C:C:CS C:CCC C:CCS C:CNC C:COC C:CSC CCC=O CCCC CCCN CCCO CCCS CCNC CCOC CCSC CNC=O COC=O NC:CS NCCN NCCO O=CCO OCCS C:C:C:C:C C:C:C:CC C:C:C:CCl C:C:C:CN C:C:C:CO C:C:C:CS C:C:CCC C:C:CCS C:C:CNC C:C:COC C:C:CSC C:CCCC C:CCCO C:CCSC C:CNC=O C:CNCC C:CSCC CCCC=O CCCCN CCCNC CCCOC CCCSC CCNC=O CCNCC CCOC=O CCOCC CNC:CS CNCCN CNCCO COCC=O COCCN COCCS CSC:CN CSCCO ClC:C:CS NCCCS O=CCCS C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CCl C:C:C:C:CN C:C:C:C:CO C:C:C:C:CS C:C:C:CCC C:C:C:CCS C:C:C:CNC C:C:C:COC C:C:C:CSC C:C:CCCC C:C:CCCO C:C:CCSC C:C:CNC=O C:C:CNCC C:C:CSCC C:CCCC=O C:CCCCN C:CCCOC C:CCSC:C C:CNCCC C:CNCCN C:CNCCO C:CSCCC C:CSCCO CC:C:C:CO CCCCNC CCCNCC CCCOC=O CCCOCC CCNC:CS CCNCCN CCNCCO CCOCC=O CCOCCN CCOCCS CCSC:CN CNC:CSC CNCCCS CNCCNC CNCCOC COCCSC CSC:C:CCl CSCCC=O CSCCCN ClC:C:C:CN NCCNC=O NCCOC=O O=CCOC=O O=CNC:CS O=COCCS C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CCl C:C:C:C:C:CN C:C:C:C:C:CO C:C:C:C:C:CS C:C:C:C:CCC C:C:C:C:CCS C:C:C:C:CNC C:C:C:C:COC C:C:C:C:CSC C:C:C:CCCC C:C:C:CCCO C:C:C:CCSC C:C:C:CNC=O C:C:C:CNCC C:C:C:CSCC C:C:CCCC=O C:C:CCCCN C:C:CCCOC C:C:CCSC:C C:C:CNCCC C:C:CNCCN C:C:CNCCO C:C:CSCC:C C:C:CSCCC C:C:CSCCO C:CCCCNC C:CCCOC=O C:CCCOCC C:CCSC:CN C:CNCCCC C:CNCCCS C:CNCCNC C:CNCCOC C:CSCCC=O C:CSCCCN C:CSCCOC CC:C:C:COC CCC:C:C:CO CCCCNCC CCCNCCN CCNC:CSC CCNCCCS CCNCCNC CCNCCOC CCOCCNC CCOCCSC CCSC:C:CCl CCSC:CNC CNC:C:C:CCl CNCCCSC CNCCNC=O CNCCOC=O CSC:CNC=O CSCCOC=O ClC:C:C:C:CS NC:CSCCO NCCNC:CS NCCNCCO OC:C:C:CCS OCCNC:CS C:C:C:C:C:CCC C:C:C:C:C:CCS C:C:C:C:C:CNC C:C:C:C:C:COC C:C:C:C:C:CSC C:C:C:C:CCCC C:C:C:C:CCCO C:C:C:C:CCSC C:C:C:C:CNC=O C:C:C:C:CNCC C:C:C:C:CSCC C:C:C:CCCC=O C:C:C:CCCCN C:C:C:CCCOC C:C:C:CCSC:C C:C:C:CNCCC C:C:C:CNCCN C:C:C:CNCCO C:C:C:CSCC:C C:C:C:CSCCC C:C:C:CSCCO C:C:CCCCNC C:C:CCCOC=O C:C:CCCOCC C:C:CCSC:C:C C:C:CCSC:CN C:C:CNCCCC C:C:CNCCCS C:C:CNCCNC C:C:CNCCOC C:C:CSCCC=O C:C:CSCCCN C:C:CSCCOC C:CCCCNC:C C:CCCCNCC C:CCSC:C:CCl C:CCSC:CNC C:CNCCCSC C:CNCCOC=O C:CNCCOCC C:CSCCCNC C:CSCCOC=O C:CSCCOCC CC:C:C:C:C:C:C CCC:C:C:COC CCCC:C:C:CO CCCCNCCN CCCNCCNC CCCSC:C:CCl CCNC:C:C:CCl CCNC:CSCC CCNCCCSC CCNCCOC=O CCNCCOCC CCSC:CNC=O CNC:CSCCO CNCCNC:CS CNCCNCCO COC:C:C:CCS COCCNC:CS COCCNCCN COCCSC:CN CSC:C:C:C:CCl CSC:CNCCN CSC:CNCCO CSCC:C:C:CO ClC:C:C:C:C:C:C ClC:C:C:CNC=O ClC:C:CSCCO NC:C:C:C:C:C:C NC:C:C:C:C:CS NC:CSCCC=O NCCNCCCS OC:C:C:C:C:C:C OC:C:C:CCCO SC:C:C:C:C:C:C;22 1 2 4 1 12 2 5 1 6 4 2 12 2 2 2 2 2 2 2 3 3 2 6 2 1 1 1 12 2 2 2 2 2 2 2 4 2 2 1 1 1 1 1 6 3 2 2 1 1 1 1 1 1 12 2 2 2 2 2 2 2 4 2 2 2 2 2 2 4 4 1 1 2 1 1 1 1 2 2 2 4 2 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 2 2 2 2 2 2 4 4 2 2 2 4 2 2 2 2 2 2 2 1 1 1 2 1 1 1 1 1 2 2 2 4 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 2 4 2 2 2 2 2 2 4 4 2 2 2 4 2 2 2 4 2 2 4 2 2 2 2 1 4 2 2 1 2 2 2 1 1 2 1 2 1 2 1 2 3 4 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 2 2 4 4 2 2 2 4 2 2 2 4 2 2 4 2 2 4 2 2 2 4 2 2 1 2 4 2 2 4 2 2 2 2 2 2 1 2 2 1 2 1 4 3 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1
|
|
|
3547
|
|
|
3548 $$$$
|
|
|
3549 Quinidine
|
|
|
3550 NPC 12051113412D
|
|
|
3551
|
|
|
3552 24 27 0 0 1 0 999 V2000
|
|
|
3553 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3554 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3555 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3556 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3557 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3558 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3559 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3560 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3561 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3562 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3563 2.1434 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
3564 2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3565 2.1434 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
3566 2.4956 2.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3567 2.1209 3.4744 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
3568 2.7050 4.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3569 2.5224 3.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3570 1.7700 2.7981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3571 0.8886 3.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3572 1.2717 3.6952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
3573 0.9542 4.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3574 0.1360 4.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3575 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3576 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3577 1 2 1 0 0 0 0
|
|
|
3578 2 3 1 0 0 0 0
|
|
|
3579 3 4 2 0 0 0 0
|
|
|
3580 4 5 1 0 0 0 0
|
|
|
3581 5 6 2 0 0 0 0
|
|
|
3582 6 7 1 0 0 0 0
|
|
|
3583 7 8 2 0 0 0 0
|
|
|
3584 8 9 1 0 0 0 0
|
|
|
3585 9 10 2 0 0 0 0
|
|
|
3586 10 11 1 0 0 0 0
|
|
|
3587 11 12 1 1 0 0 0
|
|
|
3588 13 11 1 6 0 0 0
|
|
|
3589 13 14 1 0 0 0 0
|
|
|
3590 15 14 1 1 0 0 0
|
|
|
3591 15 16 1 0 0 0 0
|
|
|
3592 16 17 1 0 0 0 0
|
|
|
3593 17 18 1 0 0 0 0
|
|
|
3594 13 18 1 0 0 0 0
|
|
|
3595 18 19 1 0 0 0 0
|
|
|
3596 19 20 1 0 0 0 0
|
|
|
3597 15 20 1 0 0 0 0
|
|
|
3598 20 21 1 6 0 0 0
|
|
|
3599 21 22 2 0 0 0 0
|
|
|
3600 10 23 1 0 0 0 0
|
|
|
3601 6 23 1 0 0 0 0
|
|
|
3602 23 24 2 0 0 0 0
|
|
|
3603 3 24 1 0 0 0 0
|
|
|
3604 M END
|
|
|
3605 > <Name>
|
|
|
3606 Quinidine
|
|
|
3607
|
|
|
3608 > <MolecularFormula>
|
|
|
3609 C20H24N2O2
|
|
|
3610
|
|
|
3611 > <MolecularWeight>
|
|
|
3612 324.42
|
|
|
3613
|
|
|
3614 > <ExactMass>
|
|
|
3615 324.1838
|
|
|
3616
|
|
|
3617 > <HeavyAtoms>
|
|
|
3618 24
|
|
|
3619
|
|
|
3620 > <Rings>
|
|
|
3621 5
|
|
|
3622
|
|
|
3623 > <AromaticRings>
|
|
|
3624 2
|
|
|
3625
|
|
|
3626 > <MolecularVolume>
|
|
|
3627 303.26
|
|
|
3628
|
|
|
3629 > <RotatableBonds>
|
|
|
3630 4
|
|
|
3631
|
|
|
3632 > <HydrogenBondDonors>
|
|
|
3633 1
|
|
|
3634
|
|
|
3635 > <HydrogenBondAcceptors>
|
|
|
3636 4
|
|
|
3637
|
|
|
3638 > <SLogP>
|
|
|
3639 4.03
|
|
|
3640
|
|
|
3641 > <SMR>
|
|
|
3642 96.52
|
|
|
3643
|
|
|
3644 > <TPSA>
|
|
|
3645 45.59
|
|
|
3646
|
|
|
3647 > <Fsp3Carbons>
|
|
|
3648 0.45
|
|
|
3649
|
|
|
3650 > <Sp3Carbons>
|
|
|
3651 9
|
|
|
3652
|
|
|
3653 > <MolecularComplexity>
|
|
|
3654 60
|
|
|
3655
|
|
|
3656 > <PathLengthFingerprints>
|
|
|
3657 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;163;NumericalValues;IDsAndValuesString;C N O C:C C:N C=C CC CN CO C:C:C C:C:N C:CC C:CO C:N:C C=CC CCC CCN CCO CNC COC C:C:C:C C:C:C:N C:C:CC C:C:CO C:C:N:C C:CCC C:CCO C:COC C=CCC CCCC CCCN CCCO CCNC NCCO C:C:C:C:C C:C:C:C:N C:C:C:CC C:C:C:CO C:C:C:N:C C:C:CCC C:C:CCO C:C:COC C:C:N:C:C C:CCCC C:CCCN C=CCCC C=CCCN CC:C:C:N CCCCC CCCCN CCCCO CCCNC CCNCC CNCCO C:C:C:C:C:C C:C:C:C:C:N C:C:C:C:CC C:C:C:C:CO C:C:C:C:N:C C:C:C:CCC C:C:C:CCO C:C:C:COC C:C:C:N:C:C C:C:CCCC C:C:CCCN C:CCCCC C:CCCNC C:N:C:C:CC C=CCCCC C=CCCNC CC:C:C:CO CCC:C:C:N CCCCCC CCCCCN CCCCCO CCCCNC CCCNCC CCNCCO N:C:C:C:CO N:C:C:CCO C:C:C:C:C:C:C C:C:C:C:C:C:N C:C:C:C:C:CC C:C:C:C:C:CO C:C:C:C:C:N:C C:C:C:C:CCC C:C:C:C:CCO C:C:C:C:COC C:C:C:C:N:C:C C:C:C:CCCC C:C:C:CCCN C:C:C:N:C:C:C C:C:CCCCC C:C:CCCNC C:C:N:C:C:CC C:CCCCCC C:CCCNCC C:N:C:C:C:CO C:N:C:C:CCC C:N:C:C:CCO C=CCCCCC C=CCCCCN C=CCCNCC CC:C:C:COC CCC:C:C:CO CCCC:C:C:N CCCCCCC CCCCCCN CCCCCCO CCCCCNC CCCCNCC CCCNCCC CCCNCCO COC:C:C:C:N N:C:C:CCCN OC:C:C:CCO C:C:C:C:C:C:C:C C:C:C:C:C:C:C:N C:C:C:C:C:C:CC C:C:C:C:C:C:N:C C:C:C:C:C:CCC C:C:C:C:C:CCO C:C:C:C:C:COC C:C:C:C:C:N:C:C C:C:C:C:CCCC C:C:C:C:CCCN C:C:C:C:N:C:C:C C:C:C:CCCCC C:C:C:CCCNC C:C:C:N:C:C:CC C:C:CCCCCC C:C:CCCNCC C:C:N:C:C:C:CO C:C:N:C:C:CCC C:C:N:C:C:CCO C:CCCCCCC C:CCCNCCC C:N:C:C:C:COC C:N:C:C:CCCC C:N:C:C:CCCN C=CCCCCCC C=CCCCCCO C=CCCCCNC C=CCCNCCC C=CCCNCCO CC:C:C:C:C:CO CC:C:C:N:C:C:C CCC:C:C:COC CCCC:C:C:CO CCCCC:C:C:N CCCCCCCN CCCCCCNC CCCCCNCC CCCCNCCC CCCCNCCO CNCCC:C:C:N CNCCCCCN COC:C:C:CCO N:C:C:C:C:C:C:C N:C:C:C:C:C:CO NCCC:C:C:CO NCCCCCCO OC:C:C:C:C:C:C;20 2 2 9 2 1 9 3 3 10 3 2 2 1 1 10 4 2 3 1 11 4 3 2 3 2 2 2 2 10 5 1 8 1 12 4 2 3 4 3 3 2 2 2 2 2 1 2 8 6 1 10 5 2 7 4 2 3 2 2 2 3 3 3 3 2 4 2 2 2 1 2 5 4 2 6 8 2 2 2 6 3 2 3 4 2 2 3 2 2 2 1 3 6 2 4 4 2 2 2 1 2 3 1 1 2 3 2 3 8 5 5 3 2 2 1 4 3 1 2 2 2 3 4 2 2 2 2 4 1 6 6 2 2 2 6 6 2 2 2 1 1 2 3 1 1 2 1 1 2 2 4 6 7 2 4 3 1 1 1 1 2 2
|
|
|
3658
|
|
|
3659 $$$$
|
|
|
3660 Trandolapril
|
|
|
3661 NPC 12051113412D
|
|
|
3662
|
|
|
3663 31 33 0 0 1 0 999 V2000
|
|
|
3664 -4.2561 -1.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3665 -3.4460 -1.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3666 -2.9059 -1.1359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3667 -2.0957 -1.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3668 -1.8257 -2.0714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3669 -1.5556 -0.6682 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
3670 -1.8257 0.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3671 -2.6358 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3672 -2.9059 1.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3673 -3.7160 1.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3674 -3.9860 1.9823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3675 -3.4460 2.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3676 -2.6358 2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3677 -2.3658 1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3678 -0.7455 -0.8241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3679 -0.4755 -1.6036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
3680 -1.0156 -2.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3681 0.3347 -1.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3682 0.6047 -2.5391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3683 0.8748 -1.1359 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
3684 0.6877 -0.3324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
3685 -0.0346 0.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3686 -0.0506 0.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3687 0.6558 1.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3688 1.3781 0.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3689 1.3941 0.0938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
3690 2.0177 -0.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3691 1.6968 -1.2063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
3692 2.1230 -1.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3693 1.7243 -2.6350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3694 2.9478 -1.8967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3695 1 2 1 0 0 0 0
|
|
|
3696 2 3 1 0 0 0 0
|
|
|
3697 3 4 1 0 0 0 0
|
|
|
3698 4 5 2 0 0 0 0
|
|
|
3699 4 6 1 0 0 0 0
|
|
|
3700 6 7 1 0 0 0 0
|
|
|
3701 7 8 1 0 0 0 0
|
|
|
3702 8 9 1 0 0 0 0
|
|
|
3703 9 10 2 0 0 0 0
|
|
|
3704 10 11 1 0 0 0 0
|
|
|
3705 11 12 2 0 0 0 0
|
|
|
3706 12 13 1 0 0 0 0
|
|
|
3707 13 14 2 0 0 0 0
|
|
|
3708 9 14 1 0 0 0 0
|
|
|
3709 6 15 1 6 0 0 0
|
|
|
3710 15 16 1 0 0 0 0
|
|
|
3711 16 17 1 6 0 0 0
|
|
|
3712 16 18 1 0 0 0 0
|
|
|
3713 18 19 2 0 0 0 0
|
|
|
3714 18 20 1 0 0 0 0
|
|
|
3715 21 20 1 1 0 0 0
|
|
|
3716 21 22 1 0 0 0 0
|
|
|
3717 22 23 1 0 0 0 0
|
|
|
3718 23 24 1 0 0 0 0
|
|
|
3719 24 25 1 0 0 0 0
|
|
|
3720 25 26 1 0 0 0 0
|
|
|
3721 21 26 1 0 0 0 0
|
|
|
3722 26 27 1 6 0 0 0
|
|
|
3723 27 28 1 0 0 0 0
|
|
|
3724 20 28 1 0 0 0 0
|
|
|
3725 28 29 1 1 0 0 0
|
|
|
3726 29 30 1 0 0 0 0
|
|
|
3727 29 31 2 0 0 0 0
|
|
|
3728 M END
|
|
|
3729 > <Name>
|
|
|
3730 Trandolapril
|
|
|
3731
|
|
|
3732 > <MolecularFormula>
|
|
|
3733 C24H34N2O5
|
|
|
3734
|
|
|
3735 > <MolecularWeight>
|
|
|
3736 430.54
|
|
|
3737
|
|
|
3738 > <ExactMass>
|
|
|
3739 430.2468
|
|
|
3740
|
|
|
3741 > <HeavyAtoms>
|
|
|
3742 31
|
|
|
3743
|
|
|
3744 > <Rings>
|
|
|
3745 3
|
|
|
3746
|
|
|
3747 > <AromaticRings>
|
|
|
3748 1
|
|
|
3749
|
|
|
3750 > <MolecularVolume>
|
|
|
3751 425.89
|
|
|
3752
|
|
|
3753 > <RotatableBonds>
|
|
|
3754 10
|
|
|
3755
|
|
|
3756 > <HydrogenBondDonors>
|
|
|
3757 2
|
|
|
3758
|
|
|
3759 > <HydrogenBondAcceptors>
|
|
|
3760 7
|
|
|
3761
|
|
|
3762 > <SLogP>
|
|
|
3763 4.20
|
|
|
3764
|
|
|
3765 > <SMR>
|
|
|
3766 118.95
|
|
|
3767
|
|
|
3768 > <TPSA>
|
|
|
3769 95.94
|
|
|
3770
|
|
|
3771 > <Fsp3Carbons>
|
|
|
3772 0.62
|
|
|
3773
|
|
|
3774 > <Sp3Carbons>
|
|
|
3775 15
|
|
|
3776
|
|
|
3777 > <MolecularComplexity>
|
|
|
3778 60
|
|
|
3779
|
|
|
3780 > <PathLengthFingerprints>
|
|
|
3781 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;140;NumericalValues;IDsAndValuesString;C N O C:C C=O CC CN CO C:C:C C:CC CC=O CCC CCN CCO CNC COC NC=O O=CO C:C:C:C C:C:CC C:CCC CCC=O CCCC CCCN CCCO CCNC CCOC CNC=O COC=O NCC=O NCCN NCCO C:C:C:C:C C:C:C:CC C:C:CCC C:CCCC CCCC=O CCCCC CCCCN CCCCO CCCNC CCCOC CCNC=O CCNCC CCOC=O CCOCC CNCC=O CNCCN CNCCO COCCN C:C:C:C:C:C C:C:C:C:CC C:C:C:CCC C:C:CCCC C:CCCCC C:CCCCN CCCCC=O CCCCCC CCCCCN CCCCCO CCCCNC CCCCOC CCCNC=O CCCNCC CCCOCC CCNCC=O CCNCCN CCNCCO CCOCCN CNCCNC CNCCOC O=CCNC=O O=CNCCO C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:CCC C:C:C:CCCC C:C:CCCCC C:C:CCCCN C:CCCCC=O C:CCCCCO C:CCCCNC CCCCCC=O CCCCCCC CCCCCCN CCCCCCO CCCCCNC CCCCCOC CCCCNC=O CCCCNCC CCCCOCC CCCNCC=O CCCNCCC CCCNCCN CCCNCCO CCNCCNC CCNCCOC CCOCCNC CNCCCCN NCCCCC=O NCCCCCO NCCNCC=O NCCNCCO O=CCNCC=O O=CCNCCO C:C:C:C:C:CCC C:C:C:C:CCCC C:C:C:CCCCC C:C:C:CCCCN C:C:CCCCC=O C:C:CCCCCO C:C:CCCCNC C:CCCCCOC C:CCCCNCC CC:C:C:C:C:C:C CCCCCCC=O CCCCCCCC CCCCCCCO CCCCCCNC CCCCCNC=O CCCCCNCC CCCCCOCC CCCCNCC=O CCCCNCCC CCCCNCCN CCCCNCCO CCCNCCNC CCNCCCCN CCNCCNCC CCNCCOCC CNCCCCC=O CNCCCCCO CNCCNCC=O CNCCNCCO COCCNCC=O COCCNCCN NCCCCCCC O=CCCCCNC O=CNCCCCN OCCCCCNC;24 2 5 6 3 16 5 3 6 2 3 14 9 3 4 1 1 2 6 2 2 3 13 6 2 14 2 2 1 3 1 2 6 2 2 2 2 13 5 2 9 1 4 11 1 1 4 3 3 1 1 2 2 2 2 2 3 7 5 3 9 1 4 13 1 7 6 5 1 2 1 1 1 1 1 2 2 2 2 2 2 2 2 6 3 2 10 1 4 11 1 4 4 5 3 8 2 1 1 1 1 2 2 1 1 1 2 2 2 2 2 2 2 4 1 2 4 2 6 5 10 1 3 5 5 2 6 1 8 2 1 1 3 3 1 1 4 1 1 1
|
|
|
3782
|
|
|
3783 $$$$
|
|
|
3784 Chlorhexidine
|
|
|
3785 NPC 12051113412D
|
|
|
3786
|
|
|
3787 34 35 0 0 0 0 999 V2000
|
|
|
3788 2.1434 -8.6625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3789 2.8579 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3790 3.5724 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3791 4.2868 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3792 4.2868 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3793 5.0013 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3794 5.7158 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3795 5.7158 -9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3796 6.4302 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3797 7.1447 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3798 7.1447 -9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3799 7.8592 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3800 8.5737 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3801 9.2881 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3802 10.0026 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3803 10.7171 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3804 11.4315 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3805 12.1460 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3806 12.8605 -9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3807 13.5749 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3808 13.5749 -11.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3809 14.2894 -9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3810 15.0039 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3811 15.0039 -11.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3812 15.7184 -9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3813 16.4328 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3814 17.1473 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3815 17.8618 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3816 17.8618 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3817 18.5762 -11.5500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3818 17.1473 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3819 16.4328 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3820 3.5724 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3821 2.8579 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3822 1 2 1 0 0 0 0
|
|
|
3823 2 3 2 0 0 0 0
|
|
|
3824 3 4 1 0 0 0 0
|
|
|
3825 4 5 2 0 0 0 0
|
|
|
3826 5 6 1 0 0 0 0
|
|
|
3827 6 7 1 0 0 0 0
|
|
|
3828 7 8 2 0 0 0 0
|
|
|
3829 7 9 1 0 0 0 0
|
|
|
3830 9 10 1 0 0 0 0
|
|
|
3831 10 11 2 0 0 0 0
|
|
|
3832 10 12 1 0 0 0 0
|
|
|
3833 12 13 1 0 0 0 0
|
|
|
3834 13 14 1 0 0 0 0
|
|
|
3835 14 15 1 0 0 0 0
|
|
|
3836 15 16 1 0 0 0 0
|
|
|
3837 16 17 1 0 0 0 0
|
|
|
3838 17 18 1 0 0 0 0
|
|
|
3839 18 19 1 0 0 0 0
|
|
|
3840 19 20 1 0 0 0 0
|
|
|
3841 20 21 2 0 0 0 0
|
|
|
3842 20 22 1 0 0 0 0
|
|
|
3843 22 23 1 0 0 0 0
|
|
|
3844 23 24 2 0 0 0 0
|
|
|
3845 23 25 1 0 0 0 0
|
|
|
3846 25 26 1 0 0 0 0
|
|
|
3847 26 27 2 0 0 0 0
|
|
|
3848 27 28 1 0 0 0 0
|
|
|
3849 28 29 2 0 0 0 0
|
|
|
3850 29 30 1 0 0 0 0
|
|
|
3851 29 31 1 0 0 0 0
|
|
|
3852 31 32 2 0 0 0 0
|
|
|
3853 26 32 1 0 0 0 0
|
|
|
3854 5 33 1 0 0 0 0
|
|
|
3855 33 34 2 0 0 0 0
|
|
|
3856 2 34 1 0 0 0 0
|
|
|
3857 M END
|
|
|
3858 > <Name>
|
|
|
3859 Chlorhexidine
|
|
|
3860
|
|
|
3861 > <MolecularFormula>
|
|
|
3862 C22H30Cl2N10
|
|
|
3863
|
|
|
3864 > <MolecularWeight>
|
|
|
3865 505.45
|
|
|
3866
|
|
|
3867 > <ExactMass>
|
|
|
3868 504.2032
|
|
|
3869
|
|
|
3870 > <HeavyAtoms>
|
|
|
3871 34
|
|
|
3872
|
|
|
3873 > <Rings>
|
|
|
3874 2
|
|
|
3875
|
|
|
3876 > <AromaticRings>
|
|
|
3877 2
|
|
|
3878
|
|
|
3879 > <MolecularVolume>
|
|
|
3880 456.66
|
|
|
3881
|
|
|
3882 > <RotatableBonds>
|
|
|
3883 17
|
|
|
3884
|
|
|
3885 > <HydrogenBondDonors>
|
|
|
3886 10
|
|
|
3887
|
|
|
3888 > <HydrogenBondAcceptors>
|
|
|
3889 10
|
|
|
3890
|
|
|
3891 > <SLogP>
|
|
|
3892 4.74
|
|
|
3893
|
|
|
3894 > <SMR>
|
|
|
3895 142.78
|
|
|
3896
|
|
|
3897 > <TPSA>
|
|
|
3898 167.58
|
|
|
3899
|
|
|
3900 > <Fsp3Carbons>
|
|
|
3901 0.27
|
|
|
3902
|
|
|
3903 > <Sp3Carbons>
|
|
|
3904 6
|
|
|
3905
|
|
|
3906 > <MolecularComplexity>
|
|
|
3907 46
|
|
|
3908
|
|
|
3909 > <PathLengthFingerprints>
|
|
|
3910 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;93;NumericalValues;IDsAndValuesString;C Cl N C:C C=N CC CCl CN C:C:C C:CCl C:CN CCC CCN CNC N=CN NCN C:C:C:C C:C:CCl C:C:CN C:CNC CCCC CCCN CCNC CNC=N CNCN C:C:C:C:C C:C:C:CCl C:C:C:CN C:C:CNC C:CNC=N C:CNCN CCCCC CCCCN CCCNC CCNC=N CCNCN CNCNC N=CNC=N N=CNCN NCNCN C:C:C:C:C:C C:C:C:C:CCl C:C:C:C:CN C:C:C:CNC C:C:CNC=N C:C:CNCN C:CNCNC CCCCCC CCCCCN CCCCNC CCCNC=N CCCNCN CCNCNC CNCNC=N CNCNCN ClC:C:C:CN C:C:C:C:C:C:C C:C:C:C:C:CCl C:C:C:C:C:CN C:C:C:C:CNC C:C:C:CNC=N C:C:C:CNCN C:C:CNCNC C:CNCNC=N C:CNCNCN CCCCCCN CCCCCNC CCCCNC=N CCCCNCN CCCNCNC CCNCNC=N CCNCNCN CNC:C:C:CCl CNCNCNC C:C:C:C:C:CNC C:C:C:C:CNC=N C:C:C:C:CNCN C:C:C:CNCNC C:C:CNCNC=N C:C:CNCNCN C:CNCNCNC CCCCCCNC CCCCCNC=N CCCCCNCN CCCCNCNC CCCNCNC=N CCCNCNCN CCNCNCNC ClC:C:C:C:C:C:C ClC:C:C:CNC=N ClC:C:C:CNCN NC:C:C:C:C:C:C NCCCCCCN;22 2 10 12 4 5 2 12 12 4 4 4 2 6 8 4 12 4 4 4 3 2 2 8 8 12 4 4 4 4 4 2 2 2 2 2 4 2 4 2 2 4 4 4 4 4 4 1 2 2 2 2 2 4 4 4 2 2 2 4 4 4 4 4 4 2 2 2 2 2 2 2 4 2 2 4 4 4 4 4 4 2 2 2 2 2 2 2 2 4 4 2 1
|
|
|
3911
|
|
|
3912 $$$$
|
|
|
3913 Trestolone acetate
|
|
|
3914 NPC 12051113412D
|
|
|
3915
|
|
|
3916 28 31 0 0 1 0 999 V2000
|
|
|
3917 0.9639 -1.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3918 0.2495 -1.4097 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
3919 -0.4650 -1.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3920 -1.1795 -1.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3921 -1.8940 -1.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3922 -2.6084 -1.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3923 -3.3229 -1.8222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3924 -2.6084 -0.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3925 -1.8940 -0.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3926 -1.1795 -0.5847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
3927 -0.4650 -0.1722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
3928 -0.4650 0.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3929 0.2495 1.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3930 0.9639 0.6528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
3931 0.9052 1.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3932 1.7485 0.9077 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
3933 2.2335 0.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3934 1.7485 -0.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3935 0.9639 -0.1722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
3936 0.2495 -0.5847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
3937 2.0035 1.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3938 1.4515 2.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3939 0.6445 2.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3940 1.7064 3.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3941 1.0501 -0.9927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3942 -0.4650 -0.9972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3943 0.2495 0.2403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3944 -1.1795 0.2403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
3945 2 1 1 6 0 0 0
|
|
|
3946 2 3 1 0 0 0 0
|
|
|
3947 3 4 1 0 0 0 0
|
|
|
3948 4 5 2 0 0 0 0
|
|
|
3949 5 6 1 0 0 0 0
|
|
|
3950 6 7 2 0 0 0 0
|
|
|
3951 6 8 1 0 0 0 0
|
|
|
3952 8 9 1 0 0 0 0
|
|
|
3953 9 10 1 0 0 0 0
|
|
|
3954 4 10 1 0 0 0 0
|
|
|
3955 10 11 1 0 0 0 0
|
|
|
3956 11 12 1 0 0 0 0
|
|
|
3957 12 13 1 0 0 0 0
|
|
|
3958 13 14 1 0 0 0 0
|
|
|
3959 14 15 1 1 0 0 0
|
|
|
3960 14 16 1 0 0 0 0
|
|
|
3961 16 17 1 0 0 0 0
|
|
|
3962 17 18 1 0 0 0 0
|
|
|
3963 19 18 1 0 0 0 0
|
|
|
3964 14 19 1 0 0 0 0
|
|
|
3965 19 20 1 0 0 0 0
|
|
|
3966 2 20 1 0 0 0 0
|
|
|
3967 11 20 1 0 0 0 0
|
|
|
3968 16 21 1 1 0 0 0
|
|
|
3969 21 22 1 0 0 0 0
|
|
|
3970 22 23 1 0 0 0 0
|
|
|
3971 22 24 2 0 0 0 0
|
|
|
3972 19 25 1 6 0 0 0
|
|
|
3973 11 26 1 6 0 0 0
|
|
|
3974 20 27 1 1 0 0 0
|
|
|
3975 10 28 1 1 0 0 0
|
|
|
3976 M END
|
|
|
3977 > <Name>
|
|
|
3978 Trestolone acetate
|
|
|
3979
|
|
|
3980 > <MolecularFormula>
|
|
|
3981 C21H30O3
|
|
|
3982
|
|
|
3983 > <MolecularWeight>
|
|
|
3984 330.46
|
|
|
3985
|
|
|
3986 > <ExactMass>
|
|
|
3987 330.2195
|
|
|
3988
|
|
|
3989 > <HeavyAtoms>
|
|
|
3990 24
|
|
|
3991
|
|
|
3992 > <Rings>
|
|
|
3993 4
|
|
|
3994
|
|
|
3995 > <AromaticRings>
|
|
|
3996 0
|
|
|
3997
|
|
|
3998 > <MolecularVolume>
|
|
|
3999 340.87
|
|
|
4000
|
|
|
4001 > <RotatableBonds>
|
|
|
4002 2
|
|
|
4003
|
|
|
4004 > <HydrogenBondDonors>
|
|
|
4005 0
|
|
|
4006
|
|
|
4007 > <HydrogenBondAcceptors>
|
|
|
4008 3
|
|
|
4009
|
|
|
4010 > <SLogP>
|
|
|
4011 4.59
|
|
|
4012
|
|
|
4013 > <SMR>
|
|
|
4014 92.71
|
|
|
4015
|
|
|
4016 > <TPSA>
|
|
|
4017 43.37
|
|
|
4018
|
|
|
4019 > <Fsp3Carbons>
|
|
|
4020 0.81
|
|
|
4021
|
|
|
4022 > <Sp3Carbons>
|
|
|
4023 17
|
|
|
4024
|
|
|
4025 > <MolecularComplexity>
|
|
|
4026 37
|
|
|
4027
|
|
|
4028 > <PathLengthFingerprints>
|
|
|
4029 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;64;NumericalValues;IDsAndValuesString;C O C=C C=O CC CO C=CC CC=O CCC CCO COC O=CO C=CC=O C=CCC CC=CC CCC=O CCCC CCCO CCOC COC=O C=CCCC CC=CC=O CC=CCC CCCC=O CCCCC CCCCO CCCOC CCOC=O CCOCC C=CCCCC CC=CCCC CCC=CC=O CCC=CCC CCCCC=O CCCCCC CCCCCO CCCCOC CCCOC=O CCCOCC C=CCCCC=O C=CCCCCC CC=CCCCC CCC=CCCC CCCC=CC=O CCCCCC=O CCCCCCC CCCCCCO CCCCCOC CCCCOC=O CCCCOCC OCCCCCC C=CCCCCCC CC=CCCCCC CCC=CCCCC CCCC=CCCC CCCCC=CC=O CCCCCCC=O CCCCCCCC CCCCCCCO CCCCCCOC CCCCCOC=O CCCCCOCC COCCCCCC O=CC=CCCCC;21 3 1 2 22 2 3 3 31 3 1 1 1 4 2 1 44 4 3 1 6 2 5 1 57 4 4 2 2 5 5 3 2 2 67 5 4 4 4 1 10 5 5 4 3 80 10 5 4 4 1 16 10 6 2 5 4 94 12 10 5 5 1 1
|
|
|
4030
|
|
|
4031 $$$$
|
|
|
4032 Tixocortol pivalate
|
|
|
4033 NPC 12051113412D
|
|
|
4034
|
|
|
4035 32 35 0 0 1 0 999 V2000
|
|
|
4036 4.4898 1.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4037 3.8156 2.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4038 3.1414 2.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4039 4.2910 2.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4040 3.3402 1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4041 3.6864 0.7799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4042 2.5185 1.6033 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4043 2.0431 0.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4044 1.2215 1.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4045 0.8753 1.7525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4046 0.7461 0.3294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
4047 0.7578 1.1544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4048 1.2310 -0.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4049 0.7461 -1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4050 -0.0385 -0.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4051 -0.7530 -1.1630 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
4052 -0.7530 -1.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4053 -1.4675 -2.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4054 -2.1820 -1.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4055 -2.8964 -2.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4056 -3.6109 -1.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4057 -4.3254 -2.4005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4058 -3.6109 -1.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4059 -2.8964 -0.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4060 -2.1820 -1.1630 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
4061 -2.1820 -0.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4062 -1.4675 -0.7505 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
4063 -1.4675 0.0745 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
4064 -2.1820 0.4870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4065 -0.7530 0.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4066 -0.0385 0.0745 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
4067 -0.0973 0.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4068 1 2 1 0 0 0 0
|
|
|
4069 2 3 1 0 0 0 0
|
|
|
4070 2 4 1 0 0 0 0
|
|
|
4071 2 5 1 0 0 0 0
|
|
|
4072 5 6 2 0 0 0 0
|
|
|
4073 5 7 1 0 0 0 0
|
|
|
4074 7 8 1 0 0 0 0
|
|
|
4075 8 9 1 0 0 0 0
|
|
|
4076 9 10 2 0 0 0 0
|
|
|
4077 11 9 1 0 0 0 0
|
|
|
4078 11 12 1 6 0 0 0
|
|
|
4079 11 13 1 0 0 0 0
|
|
|
4080 13 14 1 0 0 0 0
|
|
|
4081 14 15 1 0 0 0 0
|
|
|
4082 16 15 1 0 0 0 0
|
|
|
4083 16 17 1 6 0 0 0
|
|
|
4084 17 18 1 0 0 0 0
|
|
|
4085 18 19 1 0 0 0 0
|
|
|
4086 19 20 2 0 0 0 0
|
|
|
4087 20 21 1 0 0 0 0
|
|
|
4088 21 22 2 0 0 0 0
|
|
|
4089 21 23 1 0 0 0 0
|
|
|
4090 23 24 1 0 0 0 0
|
|
|
4091 25 24 1 0 0 0 0
|
|
|
4092 25 19 1 0 0 0 0
|
|
|
4093 25 26 1 0 0 0 0
|
|
|
4094 27 25 1 1 0 0 0
|
|
|
4095 27 16 1 0 0 0 0
|
|
|
4096 27 28 1 0 0 0 0
|
|
|
4097 28 29 1 1 0 0 0
|
|
|
4098 28 30 1 0 0 0 0
|
|
|
4099 31 30 1 0 0 0 0
|
|
|
4100 11 31 1 0 0 0 0
|
|
|
4101 31 15 1 0 0 0 0
|
|
|
4102 31 32 1 6 0 0 0
|
|
|
4103 M END
|
|
|
4104 > <Name>
|
|
|
4105 Tixocortol pivalate
|
|
|
4106
|
|
|
4107 > <MolecularFormula>
|
|
|
4108 C26H38O5S
|
|
|
4109
|
|
|
4110 > <MolecularWeight>
|
|
|
4111 462.64
|
|
|
4112
|
|
|
4113 > <ExactMass>
|
|
|
4114 462.2440
|
|
|
4115
|
|
|
4116 > <HeavyAtoms>
|
|
|
4117 32
|
|
|
4118
|
|
|
4119 > <Rings>
|
|
|
4120 4
|
|
|
4121
|
|
|
4122 > <AromaticRings>
|
|
|
4123 0
|
|
|
4124
|
|
|
4125 > <MolecularVolume>
|
|
|
4126 460.82
|
|
|
4127
|
|
|
4128 > <RotatableBonds>
|
|
|
4129 5
|
|
|
4130
|
|
|
4131 > <HydrogenBondDonors>
|
|
|
4132 2
|
|
|
4133
|
|
|
4134 > <HydrogenBondAcceptors>
|
|
|
4135 5
|
|
|
4136
|
|
|
4137 > <SLogP>
|
|
|
4138 4.95
|
|
|
4139
|
|
|
4140 > <SMR>
|
|
|
4141 126.49
|
|
|
4142
|
|
|
4143 > <TPSA>
|
|
|
4144 91.67
|
|
|
4145
|
|
|
4146 > <Fsp3Carbons>
|
|
|
4147 0.81
|
|
|
4148
|
|
|
4149 > <Sp3Carbons>
|
|
|
4150 21
|
|
|
4151
|
|
|
4152 > <MolecularComplexity>
|
|
|
4153 47
|
|
|
4154
|
|
|
4155 > <PathLengthFingerprints>
|
|
|
4156 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;96;NumericalValues;IDsAndValuesString;C O S C=C C=O CC CO CS C=CC CC=O CCC CCO CCS CSC O=CS C=CC=O C=CCC CC=CC CCC=O CCCC CCCO CCCS CCSC CSC=O O=CCO O=CCS C=CCCC CC=CC=O CC=CCC CCCC=O CCCCC CCCCO CCCCS CCCSC CCSC=O CCSCC CSCC=O OCCCS C=CCCCC C=CCCCO CC=CCCC CCC=CC=O CCC=CCC CCCCC=O CCCCCC CCCCCO CCCCCS CCCCSC CCCSC=O CCCSCC CCSCC=O CSCCCO O=CCSC=O OCCCCO C=CCCCC=O C=CCCCCC CC=CCCCC CC=CCCCO CCC=CCCC CCCC=CC=O CCCCCC=O CCCCCCC CCCCCCO CCCCCCS CCCCCSC CCCCSC=O CCCCSCC CCCSCC=O CCCSCCC CCSCCCO O=CCCCCO O=CSCCCO OCCCCCC C=CCCCCCC C=CCCCCCO CC=CCCCCC CCC=CCCCC CCC=CCCCO CCCC=CCCC CCCCC=CC=O CCCCCCC=O CCCCCCCC CCCCCCCO CCCCCCCS CCCCCCSC CCCCCSC=O CCCCCSCC CCCCSCCC CCCSCCCO O=CC=CCCCC O=CC=CCCCO O=CCCCCCC O=CCCCCCO OCCCCCCC OCCCCCCO OCCCCCCS;26 5 1 1 3 27 2 2 3 5 41 5 2 1 1 1 5 2 6 51 8 4 2 1 1 1 5 2 6 5 65 12 2 4 1 1 1 1 6 1 4 4 3 7 72 14 4 2 1 4 1 1 1 1 1 10 6 1 4 3 8 95 15 4 4 2 2 3 3 1 1 1 6 17 1 10 8 1 1 5 8 116 21 5 4 4 4 6 3 1 1 6 1 1 1 1
|
|
|
4157
|
|
|
4158 $$$$
|
|
|
4159 Vidarabine
|
|
|
4160 NPC 12051113412D
|
|
|
4161
|
|
|
4162 23 25 0 0 0 0 999 V2000
|
|
|
4163 1.4943 0.9918 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
4164 0.7288 1.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4165 1.4943 -0.7325 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
4166 0.7288 2.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4167 0.0200 0.8690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4168 0.3611 -0.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4169 1.0740 -1.5774 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
4170 0.0200 2.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4171 -0.6247 1.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4172 -0.7642 -0.7325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
4173 -0.3276 -1.5774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
4174 1.5225 -2.0140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4175 -0.6247 2.1064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4176 -0.0321 3.2397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4177 -1.3088 -0.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4178 -0.8002 -2.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4179 -2.2498 -0.6764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4180 -3.0827 -0.2760 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4181 -3.0827 -1.1010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4182 -3.8477 -0.6764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4183 -3.0827 0.4849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4184 1.4943 2.3552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4185 1.9674 1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4186 3 1 1 1 0 0 0
|
|
|
4187 2 5 1 0 0 0 0
|
|
|
4188 3 6 1 0 0 0 0
|
|
|
4189 3 7 1 0 0 0 0
|
|
|
4190 4 8 1 0 0 0 0
|
|
|
4191 5 9 2 0 0 0 0
|
|
|
4192 6 10 1 0 0 0 0
|
|
|
4193 7 11 1 0 0 0 0
|
|
|
4194 7 12 1 1 0 0 0
|
|
|
4195 8 13 2 0 0 0 0
|
|
|
4196 8 14 1 0 0 0 0
|
|
|
4197 10 15 1 1 0 0 0
|
|
|
4198 11 16 1 6 0 0 0
|
|
|
4199 15 17 1 0 0 0 0
|
|
|
4200 17 18 1 0 0 0 0
|
|
|
4201 18 19 1 0 0 0 0
|
|
|
4202 18 20 1 0 0 0 0
|
|
|
4203 18 21 2 0 0 0 0
|
|
|
4204 9 13 1 0 0 0 0
|
|
|
4205 10 11 1 0 0 0 0
|
|
|
4206 22 4 1 0 0 0 0
|
|
|
4207 2 4 2 0 0 0 0
|
|
|
4208 2 1 1 0 0 0 0
|
|
|
4209 1 23 1 0 0 0 0
|
|
|
4210 22 23 2 0 0 0 0
|
|
|
4211 M END
|
|
|
4212 > <Name>
|
|
|
4213 Vidarabine
|
|
|
4214
|
|
|
4215 > <MolecularFormula>
|
|
|
4216 C10H14N5O7P
|
|
|
4217
|
|
|
4218 > <MolecularWeight>
|
|
|
4219 347.22
|
|
|
4220
|
|
|
4221 > <ExactMass>
|
|
|
4222 347.0631
|
|
|
4223
|
|
|
4224 > <HeavyAtoms>
|
|
|
4225 23
|
|
|
4226
|
|
|
4227 > <Rings>
|
|
|
4228 3
|
|
|
4229
|
|
|
4230 > <AromaticRings>
|
|
|
4231 2
|
|
|
4232
|
|
|
4233 > <MolecularVolume>
|
|
|
4234 248.48
|
|
|
4235
|
|
|
4236 > <RotatableBonds>
|
|
|
4237 4
|
|
|
4238
|
|
|
4239 > <HydrogenBondDonors>
|
|
|
4240 5
|
|
|
4241
|
|
|
4242 > <HydrogenBondAcceptors>
|
|
|
4243 12
|
|
|
4244
|
|
|
4245 > <SLogP>
|
|
|
4246 -0.38
|
|
|
4247
|
|
|
4248 > <SMR>
|
|
|
4249 75.41
|
|
|
4250
|
|
|
4251 > <TPSA>
|
|
|
4252 188.14
|
|
|
4253
|
|
|
4254 > <Fsp3Carbons>
|
|
|
4255 0.50
|
|
|
4256
|
|
|
4257 > <Sp3Carbons>
|
|
|
4258 5
|
|
|
4259
|
|
|
4260 > <MolecularComplexity>
|
|
|
4261 75
|
|
|
4262
|
|
|
4263 > <PathLengthFingerprints>
|
|
|
4264 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;252;NumericalValues;IDsAndValuesString;C N O P C:C C:N CC CN CO O=P OP C:C:C C:C:N C:CN C:N:C C:NC CCC CCN CCO COC COP N:C:N N:CN NCO O=PO OPO C:C:C:N C:C:CN C:C:N:C C:C:NC C:N:C:N C:N:CN C:NCC C:NCO CCCC CCCN CCCO CCOC CCOP CN:C:N COCN COP=O COPO N:C:C:N N:C:CN NCCO OCCO C:C:C:N:C C:C:C:NC C:C:N:C:N C:C:NCC C:C:NCO C:N:C:C:N C:N:C:CN C:N:C:N:C C:N:C:NC C:NCCC C:NCCO C:NCOC CCCCC CCCCN CCCCO CCCOC CCCOP CCN:C:N CCOCC CCOCN CCOP=O CCOPO CN:C:C:N COCCO N:C:C:C:N N:C:C:CN N:C:N:C:N N:C:N:CN N:C:NCO NCCCO OCCCO OCCOP C:C:C:N:C:N C:C:C:NCC C:C:C:NCO C:C:N:C:N:C C:C:N:C:NC C:C:NCCC C:C:NCCO C:C:NCOC C:N:C:C:C:N C:N:C:C:CN C:N:C:C:N:C C:N:C:N:C:N C:N:C:N:CN C:N:C:NCC C:N:C:NCO C:NCCCC C:NCCCO C:NCOCC CCCCCN CCCCCO CCCCOC CCCCOP CCCN:C:N CCCOCN CCCOP=O CCCOPO CCN:C:C:N CCOCCO CN:C:C:C:N CN:C:C:CN CN:C:N:C:N COCCCO COCCOP COCN:C:N N:C:C:N:C:N N:C:C:NCO N:C:N:C:CN N:C:NCCO NCOCCO O=POCCO OCCCCO OCCCOP OCCOPO C:C:C:N:C:N:C C:C:C:NCCC C:C:C:NCCO C:C:C:NCOC C:C:N:C:N:C:N C:C:N:C:N:CN C:C:N:C:NCC C:C:N:C:NCO C:C:NCCCC C:C:NCCCO C:C:NCOCC C:N:C:C:C:N:C C:N:C:C:C:NC C:N:C:C:N:C:N C:N:C:N:C:C:N C:N:C:N:C:CN C:N:C:N:C:N:C C:N:C:N:C:NC C:N:C:NCCC C:N:C:NCCO C:N:C:NCOC C:NCCCCC C:NCCCCO C:NCOCCC C:NCOCCO CCCCCOC CCCCCOP CCCCN:C:N CCCCOP=O CCCCOPO CCCN:C:C:N CCN:C:C:C:N CCN:C:C:CN CCN:C:N:C:N CCOCCOP CCOCN:C:N CN:C:C:N:C:N CN:C:N:C:C:N CN:C:N:C:CN COCCOP=O COCCOPO COCN:C:C:N N:C:C:C:N:C:N N:C:C:C:NCO N:C:C:N:C:N:C N:C:C:NCCO N:C:N:C:N:C:N N:C:N:C:N:CN N:C:N:C:NCO N:C:NCCCO NC:C:C:NCO NCCCCCO NCCCCOC NCOCCCO NCOCCOP O=POCCCO OCCCCCO OCCCCOP OCCCOCC OCCCOPO OCCOCCO C:C:C:NCCCC C:C:C:NCCCO C:C:C:NCOCC C:C:N:C:N:C:N:C C:C:N:C:NCCC C:C:N:C:NCCO C:C:N:C:NCOC C:C:NCCCCC C:C:NCOCCC C:C:NCOCCO C:N:C:C:C:NCC C:N:C:C:C:NCO C:N:C:C:N:C:N:C C:N:C:C:N:C:NC C:N:C:N:C:N:C:N C:N:C:N:C:N:CN C:N:C:N:C:NCC C:N:C:N:C:NCO C:N:C:NCCCC C:N:C:NCCCO C:N:C:NCOCC C:NCCCCCO C:NCCCCOC C:NCOCCCO C:NCOCCOP CCCCCN:C:N CCCCCOP=O CCCCCOPO CCCCN:C:C:N CCCN:C:C:C:N CCCN:C:C:CN CCCN:C:N:C:N CCCOCN:C:N CCN:C:C:N:C:N CCN:C:N:C:C:N CCN:C:N:C:CN CCOCCOP=O CCOCCOPO CCOCN:C:C:N CN:C:C:C:N:C:N CN:C:N:C:N:CN COCN:C:C:C:N COCN:C:C:CN COCN:C:N:C:N N:C:C:C:N:C:N:C N:C:C:C:NCCO N:C:C:N:C:N:C:C N:C:C:N:C:N:C:N N:C:C:N:C:N:CN N:C:C:N:C:NCO N:C:C:NCCCO N:C:N:C:C:N:C:N N:C:N:C:N:C:CN N:C:N:C:NCCO N:C:NCCCCO N:C:NCOCCO NC:C:C:N:C:N:C NC:C:C:NCCO NC:C:N:C:NCO NCCCCCOP NCOCCOP=O NCOCCOPO O=POCCCCO OCCCCCOC OCCCCCOP OCCCCOPO OCCCOCCO OCCOCCOP OCN:C:C:N:C:N;10 5 7 1 2 8 4 2 5 1 3 1 5 1 4 2 3 1 8 1 1 3 1 1 3 3 3 1 5 1 6 1 2 2 2 1 6 3 1 2 1 1 2 3 1 1 4 3 1 4 1 1 4 1 2 2 2 2 2 1 1 2 1 1 2 1 2 1 2 1 3 2 2 2 1 2 1 3 1 1 1 1 2 2 1 1 1 2 2 2 3 1 2 2 2 2 4 1 2 1 1 2 1 1 2 1 3 1 1 1 1 1 2 4 1 1 2 2 1 1 1 2 2 1 1 1 1 1 2 2 1 1 2 1 1 4 2 1 1 1 2 2 2 2 1 1 4 1 1 2 1 2 1 1 1 1 1 4 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 3 2 2 1 1 2 2 2 2 2 1 1 2 1 1 3 2 1 1 1 1 2 2 4 2 2 2 2 2 1 2 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 4 2 1 1 1 1 2 1 1 1 2 1 1 1
|
|
|
4265
|
|
|
4266 $$$$
|
|
|
4267 Testosterone
|
|
|
4268 NPC 12051113412D
|
|
|
4269
|
|
|
4270 33 37 0 0 0 0 999 V2000
|
|
|
4271 -0.7916 -1.1904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
4272 -1.5122 -0.7774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
4273 -0.0883 -0.7774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
4274 -0.7916 -2.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4275 -2.2354 -1.1904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
4276 -1.5122 0.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4277 -0.0883 0.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
4278 0.6948 -1.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4279 -1.5122 -2.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4280 -2.2354 -2.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4281 -2.9388 -0.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4282 -2.2354 -0.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4283 -0.7916 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4284 0.6948 0.3018 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
4285 0.0057 0.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4286 1.1790 -0.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4287 -2.9388 -2.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4288 -3.6593 -1.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4289 0.9454 1.0793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4290 -3.6593 -2.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4291 1.7570 1.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4292 -4.3712 -2.4291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4293 2.0162 2.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4294 2.3067 0.6436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4295 2.8250 2.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4296 3.0784 2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4297 3.3774 1.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4298 3.8758 3.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4299 4.1747 1.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4300 4.4340 2.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4301 -0.7916 -0.3655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4302 -1.5122 -1.6024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4303 -0.0153 -1.6346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4304 1 2 1 0 0 0 0
|
|
|
4305 1 3 1 0 0 0 0
|
|
|
4306 1 4 1 0 0 0 0
|
|
|
4307 2 5 1 0 0 0 0
|
|
|
4308 2 6 1 0 0 0 0
|
|
|
4309 3 7 1 0 0 0 0
|
|
|
4310 3 8 1 0 0 0 0
|
|
|
4311 4 9 1 0 0 0 0
|
|
|
4312 5 10 1 0 0 0 0
|
|
|
4313 5 11 1 0 0 0 0
|
|
|
4314 5 12 1 1 0 0 0
|
|
|
4315 6 13 1 0 0 0 0
|
|
|
4316 7 14 1 0 0 0 0
|
|
|
4317 7 15 1 1 0 0 0
|
|
|
4318 8 16 1 0 0 0 0
|
|
|
4319 10 17 2 0 0 0 0
|
|
|
4320 11 18 1 0 0 0 0
|
|
|
4321 14 19 1 1 0 0 0
|
|
|
4322 17 20 1 0 0 0 0
|
|
|
4323 19 21 1 0 0 0 0
|
|
|
4324 20 22 2 0 0 0 0
|
|
|
4325 21 23 1 0 0 0 0
|
|
|
4326 21 24 2 0 0 0 0
|
|
|
4327 23 25 1 0 0 0 0
|
|
|
4328 25 26 2 0 0 0 0
|
|
|
4329 25 27 1 0 0 0 0
|
|
|
4330 26 28 1 0 0 0 0
|
|
|
4331 27 29 2 0 0 0 0
|
|
|
4332 28 30 2 0 0 0 0
|
|
|
4333 7 13 1 0 0 0 0
|
|
|
4334 9 10 1 0 0 0 0
|
|
|
4335 14 16 1 0 0 0 0
|
|
|
4336 18 20 1 0 0 0 0
|
|
|
4337 29 30 1 0 0 0 0
|
|
|
4338 1 31 1 1 0 0 0
|
|
|
4339 2 32 1 6 0 0 0
|
|
|
4340 3 33 1 6 0 0 0
|
|
|
4341 M END
|
|
|
4342 > <Name>
|
|
|
4343 Testosterone
|
|
|
4344
|
|
|
4345 > <MolecularFormula>
|
|
|
4346 C27H34O3
|
|
|
4347
|
|
|
4348 > <MolecularWeight>
|
|
|
4349 406.56
|
|
|
4350
|
|
|
4351 > <ExactMass>
|
|
|
4352 406.2508
|
|
|
4353
|
|
|
4354 > <HeavyAtoms>
|
|
|
4355 30
|
|
|
4356
|
|
|
4357 > <Rings>
|
|
|
4358 5
|
|
|
4359
|
|
|
4360 > <AromaticRings>
|
|
|
4361 1
|
|
|
4362
|
|
|
4363 > <MolecularVolume>
|
|
|
4364 413.49
|
|
|
4365
|
|
|
4366 > <RotatableBonds>
|
|
|
4367 4
|
|
|
4368
|
|
|
4369 > <HydrogenBondDonors>
|
|
|
4370 0
|
|
|
4371
|
|
|
4372 > <HydrogenBondAcceptors>
|
|
|
4373 3
|
|
|
4374
|
|
|
4375 > <SLogP>
|
|
|
4376 5.96
|
|
|
4377
|
|
|
4378 > <SMR>
|
|
|
4379 117.25
|
|
|
4380
|
|
|
4381 > <TPSA>
|
|
|
4382 43.37
|
|
|
4383
|
|
|
4384 > <Fsp3Carbons>
|
|
|
4385 0.63
|
|
|
4386
|
|
|
4387 > <Sp3Carbons>
|
|
|
4388 17
|
|
|
4389
|
|
|
4390 > <MolecularComplexity>
|
|
|
4391 38
|
|
|
4392
|
|
|
4393 > <PathLengthFingerprints>
|
|
|
4394 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;97;NumericalValues;IDsAndValuesString;C O C:C C=C C=O CC CO C:C:C C:CC C=CC CC=O CCC CCO COC O=CO C:C:C:C C:C:CC C:CCC C=CC=O C=CCC CC=CC CCC=O CCCC CCCO CCOC COC=O C:C:C:C:C C:C:C:CC C:C:CCC C:CCC=O C:CCCO C=CCCC CC=CC=O CC=CCC CCCC=O CCCCC CCCCO CCCOC CCOC=O CCOCC C:C:C:C:C:C C:C:C:C:CC C:C:C:CCC C:C:CCC=O C:C:CCCO C:CCCOC C=CCCCC CC=CCCC CCC=CC=O CCC=CCC CCCCC=O CCCCCC CCCCCO CCCCOC CCCOC=O CCCOCC C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:CCC C:C:C:CCC=O C:C:C:CCCO C:C:CCCOC C:CCCOCC C=CCCCC=O C=CCCCCC CC=CCCCC CCC=CCCC CCCC=CC=O CCCCCC=O CCCCCCC CCCCCCO CCCCCOC CCCCOC=O CCCCOCC CCCOCCC OCCCCCC C:C:C:C:C:CCC C:C:C:C:CCC=O C:C:C:C:CCCO C:C:C:CCCOC C:C:CCCOCC C:CCCOCCC C=CCCCCCC CC:C:C:C:C:C:C CC=CCCCCC CCC=CCCCC CCCC=CCCC CCCCC=CC=O CCCCCCC=O CCCCCCCC CCCCCCCO CCCCCCOC CCCCCOC=O CCCCCOCC CCCCOCCC COCCCCCC O=CC=CCCCC;27 3 6 1 2 23 2 6 2 3 3 33 3 1 1 6 2 2 1 5 2 2 45 5 3 1 6 2 2 2 2 5 2 6 1 57 4 5 2 2 1 2 2 2 2 2 6 4 4 3 3 63 5 4 4 6 1 1 2 2 2 2 4 1 10 6 4 3 3 80 9 5 4 4 4 1 1 2 2 2 4 8 17 1 10 7 1 5 4 94 13 9 5 5 4 1 1
|
|
|
4395
|
|
|
4396 $$$$
|
|
|
4397 Quingestanol acetate
|
|
|
4398 NPC 12051113412D
|
|
|
4399
|
|
|
4400 34 38 0 0 0 0 999 V2000
|
|
|
4401 6.1321 -1.3668 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
4402 5.3353 -1.6014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
4403 6.6094 -2.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4404 6.1158 -0.3492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4405 6.9706 -1.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4406 5.3353 -2.4306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
4407 4.6153 -1.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4408 5.2082 -0.7871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4409 6.1321 -2.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4410 7.7646 -0.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4411 4.6153 -2.8431 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
4412 3.9034 -1.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4413 3.9034 -2.4306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
4414 4.6153 -3.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4415 3.2046 -2.7454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
4416 3.9034 -4.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4417 3.1995 -3.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4418 2.4796 -2.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4419 2.4796 -4.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4420 1.7597 -2.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4421 1.7597 -3.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4422 1.0518 -4.0889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4423 0.3238 -3.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4424 -0.4286 -4.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4425 0.2348 -2.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4426 -0.9787 -3.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4427 -0.5702 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4428 3.1622 -2.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4429 4.6089 -2.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4430 3.8953 -3.3968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4431 5.3274 -3.2551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4432 6.1094 0.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4433 6.7980 0.8547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4434 5.4144 0.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4435 2 8 1 1 0 0 0
|
|
|
4436 3 9 1 0 0 0 0
|
|
|
4437 5 10 3 0 0 0 0
|
|
|
4438 6 11 1 0 0 0 0
|
|
|
4439 7 12 1 0 0 0 0
|
|
|
4440 11 13 1 0 0 0 0
|
|
|
4441 11 14 1 0 0 0 0
|
|
|
4442 13 15 1 0 0 0 0
|
|
|
4443 14 16 1 0 0 0 0
|
|
|
4444 15 17 1 0 0 0 0
|
|
|
4445 15 18 1 0 0 0 0
|
|
|
4446 17 19 1 0 0 0 0
|
|
|
4447 18 20 1 0 0 0 0
|
|
|
4448 19 21 2 0 0 0 0
|
|
|
4449 21 22 1 0 0 0 0
|
|
|
4450 22 23 1 0 0 0 0
|
|
|
4451 23 24 1 0 0 0 0
|
|
|
4452 23 25 1 0 0 0 0
|
|
|
4453 24 26 1 0 0 0 0
|
|
|
4454 25 27 1 0 0 0 0
|
|
|
4455 6 9 1 0 0 0 0
|
|
|
4456 12 13 1 0 0 0 0
|
|
|
4457 16 17 2 0 0 0 0
|
|
|
4458 20 21 1 0 0 0 0
|
|
|
4459 26 27 1 0 0 0 0
|
|
|
4460 15 28 1 1 0 0 0
|
|
|
4461 1 2 1 0 0 0 0
|
|
|
4462 11 29 1 1 0 0 0
|
|
|
4463 1 3 1 0 0 0 0
|
|
|
4464 13 30 1 6 0 0 0
|
|
|
4465 1 4 1 1 0 0 0
|
|
|
4466 6 31 1 6 0 0 0
|
|
|
4467 1 5 1 6 0 0 0
|
|
|
4468 4 32 1 0 0 0 0
|
|
|
4469 2 6 1 0 0 0 0
|
|
|
4470 32 33 2 0 0 0 0
|
|
|
4471 2 7 1 0 0 0 0
|
|
|
4472 32 34 1 0 0 0 0
|
|
|
4473 M END
|
|
|
4474 > <Name>
|
|
|
4475 Quingestanol acetate
|
|
|
4476
|
|
|
4477 > <MolecularFormula>
|
|
|
4478 C27H36O3
|
|
|
4479
|
|
|
4480 > <MolecularWeight>
|
|
|
4481 408.57
|
|
|
4482
|
|
|
4483 > <ExactMass>
|
|
|
4484 408.2664
|
|
|
4485
|
|
|
4486 > <HeavyAtoms>
|
|
|
4487 30
|
|
|
4488
|
|
|
4489 > <Rings>
|
|
|
4490 5
|
|
|
4491
|
|
|
4492 > <AromaticRings>
|
|
|
4493 0
|
|
|
4494
|
|
|
4495 > <MolecularVolume>
|
|
|
4496 427.03
|
|
|
4497
|
|
|
4498 > <RotatableBonds>
|
|
|
4499 4
|
|
|
4500
|
|
|
4501 > <HydrogenBondDonors>
|
|
|
4502 0
|
|
|
4503
|
|
|
4504 > <HydrogenBondAcceptors>
|
|
|
4505 3
|
|
|
4506
|
|
|
4507 > <SLogP>
|
|
|
4508 6.52
|
|
|
4509
|
|
|
4510 > <SMR>
|
|
|
4511 118.25
|
|
|
4512
|
|
|
4513 > <TPSA>
|
|
|
4514 35.53
|
|
|
4515
|
|
|
4516 > <Fsp3Carbons>
|
|
|
4517 0.74
|
|
|
4518
|
|
|
4519 > <Sp3Carbons>
|
|
|
4520 20
|
|
|
4521
|
|
|
4522 > <MolecularComplexity>
|
|
|
4523 38
|
|
|
4524
|
|
|
4525 > <PathLengthFingerprints>
|
|
|
4526 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;110;NumericalValues;IDsAndValuesString;C O C#C C=C C=O CC CO C#CC C=CC C=CO CC=O CCC CCO COC O=CO C#CCC C#CCO C=CC=C C=CCC C=COC CC=CC CC=CO CCCC CCCO CCOC COC=O C#CCCC C#CCOC C=CC=CC C=CC=CO C=CCCC C=COCC CC=CCC CC=COC CCC=CO CCCCC CCCCO CCCOC CCOC=O CCOCC C#CCCCC C#CCOC=O C#CCOCC C=CC=CCC C=CC=COC C=CCCCC C=COCCC CC=CC=CC CC=CC=CO CC=CCCC CC=COCC CCC=CCC CCC=COC CCCC=CO CCCCCC CCCCCO CCCCOC CCCOC=O CCCOCC C#CCCCCC C=CC=CCCC C=CC=COCC C=CCCCCC C=CCCCCO C=COCCCC CC=CC=CCC CC=CC=COC CC=CCCCC CC=COCCC CCC=CC=CO CCC=CCCC CCC=COCC CCCC=COC CCCCC=CO CCCCCCC CCCCCCO CCCCCOC CCCCOC=O CCCCOCC CCCOCCC OCCCCCC C#CCCCCCC C=CC=CCCCC C=CC=COCCC C=CCCCCCC C=CCCCCCO C=CCCCCOC C=COCCCCC CC=CC=CCCC CC=CC=COCC CC=CCCCCC CC=CCCCCO CC=COCCCC CCC=CC=CCC CCC=CC=COC CCC=CCCCC CCC=COCCC CCCC=CC=CO CCCC=CCCC CCCC=COCC CCCCC=COC CCCCCC=CO CCCCCCCC CCCCCCCO CCCCCCOC CCCCCOC=O CCCCCOCC CCCCOCCC COCCCCCC OC=CCCCCC;27 3 1 2 1 26 4 1 5 1 1 34 7 2 1 2 1 1 5 1 3 1 47 7 7 1 4 1 2 1 8 2 6 1 1 51 7 7 3 5 4 1 1 2 1 9 2 1 1 7 2 2 1 2 54 8 7 4 8 5 3 2 15 1 2 2 1 11 2 1 5 2 2 2 64 6 8 4 8 2 8 10 6 2 18 1 1 1 3 2 18 1 2 1 1 7 2 2 6 4 2 3 69 13 12 5 10 4 2 1
|
|
|
4527
|
|
|
4528 $$$$
|
|
|
4529 Triamcinolone acetonide phosphate
|
|
|
4530 NPC 12051113412D
|
|
|
4531
|
|
|
4532 37 41 0 0 0 0 999 V2000
|
|
|
4533 2.4128 -3.0823 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
4534 1.6282 -3.3719 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
4535 2.8977 -3.7497 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
4536 3.0444 -2.4744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4537 2.4060 -2.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4538 1.6282 -4.1622 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
4539 0.9360 -2.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4540 1.6282 -2.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4541 3.6034 -3.5438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4542 3.5789 -2.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4543 1.6699 -1.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4544 3.0714 -1.6504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4545 0.9360 -4.5843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
4546 0.2065 -3.3719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
4547 4.1676 -2.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4548 3.7281 -2.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4549 1.6650 -0.9955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4550 0.2065 -4.1622 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
4551 0.9360 -5.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4552 -0.4081 -2.8316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4553 -0.5263 -4.5843 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
4554 0.2031 -4.9152 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4555 0.2065 -5.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4556 -0.5263 -5.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4557 -1.2557 -4.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4558 -0.5263 -3.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4559 -1.2557 -5.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4560 -1.9650 -4.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4561 -1.9650 -5.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4562 -2.5187 -5.7460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4563 1.6214 -4.9692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4564 0.9326 -3.7737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4565 1.6580 -0.2449 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4566 2.4047 -0.2449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4567 1.6540 0.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4568 0.9073 -0.2409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4569 2.4128 -4.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4570 1 5 1 1 0 0 0
|
|
|
4571 2 7 1 0 0 0 0
|
|
|
4572 2 8 1 1 0 0 0
|
|
|
4573 3 9 1 6 0 0 0
|
|
|
4574 4 10 1 0 0 0 0
|
|
|
4575 5 11 1 0 0 0 0
|
|
|
4576 5 12 2 0 0 0 0
|
|
|
4577 6 13 1 0 0 0 0
|
|
|
4578 7 14 1 0 0 0 0
|
|
|
4579 10 15 1 0 0 0 0
|
|
|
4580 10 16 1 0 0 0 0
|
|
|
4581 11 17 1 0 0 0 0
|
|
|
4582 13 18 1 0 0 0 0
|
|
|
4583 13 19 1 0 0 0 0
|
|
|
4584 14 20 1 1 0 0 0
|
|
|
4585 18 21 1 0 0 0 0
|
|
|
4586 18 22 1 6 0 0 0
|
|
|
4587 19 23 1 0 0 0 0
|
|
|
4588 21 24 1 0 0 0 0
|
|
|
4589 21 25 1 0 0 0 0
|
|
|
4590 21 26 1 1 0 0 0
|
|
|
4591 24 27 2 0 0 0 0
|
|
|
4592 25 28 2 0 0 0 0
|
|
|
4593 27 29 1 0 0 0 0
|
|
|
4594 29 30 2 0 0 0 0
|
|
|
4595 9 10 1 0 0 0 0
|
|
|
4596 14 18 1 0 0 0 0
|
|
|
4597 23 24 1 0 0 0 0
|
|
|
4598 28 29 1 0 0 0 0
|
|
|
4599 6 31 1 6 0 0 0
|
|
|
4600 13 32 1 1 0 0 0
|
|
|
4601 17 33 1 0 0 0 0
|
|
|
4602 33 34 1 0 0 0 0
|
|
|
4603 33 35 2 0 0 0 0
|
|
|
4604 1 4 1 6 0 0 0
|
|
|
4605 33 36 1 0 0 0 0
|
|
|
4606 6 37 1 0 0 0 0
|
|
|
4607 2 6 1 0 0 0 0
|
|
|
4608 1 2 1 0 0 0 0
|
|
|
4609 37 3 1 0 0 0 0
|
|
|
4610 1 3 1 0 0 0 0
|
|
|
4611 M END
|
|
|
4612 > <Name>
|
|
|
4613 Triamcinolone acetonide phosphate
|
|
|
4614
|
|
|
4615 > <MolecularFormula>
|
|
|
4616 C24H32FO9P
|
|
|
4617
|
|
|
4618 > <MolecularWeight>
|
|
|
4619 514.48
|
|
|
4620
|
|
|
4621 > <ExactMass>
|
|
|
4622 514.1768
|
|
|
4623
|
|
|
4624 > <HeavyAtoms>
|
|
|
4625 35
|
|
|
4626
|
|
|
4627 > <Rings>
|
|
|
4628 5
|
|
|
4629
|
|
|
4630 > <AromaticRings>
|
|
|
4631 0
|
|
|
4632
|
|
|
4633 > <MolecularVolume>
|
|
|
4634 456.41
|
|
|
4635
|
|
|
4636 > <RotatableBonds>
|
|
|
4637 4
|
|
|
4638
|
|
|
4639 > <HydrogenBondDonors>
|
|
|
4640 3
|
|
|
4641
|
|
|
4642 > <HydrogenBondAcceptors>
|
|
|
4643 9
|
|
|
4644
|
|
|
4645 > <SLogP>
|
|
|
4646 4.59
|
|
|
4647
|
|
|
4648 > <SMR>
|
|
|
4649 122.28
|
|
|
4650
|
|
|
4651 > <TPSA>
|
|
|
4652 143.73
|
|
|
4653
|
|
|
4654 > <Fsp3Carbons>
|
|
|
4655 0.75
|
|
|
4656
|
|
|
4657 > <Sp3Carbons>
|
|
|
4658 18
|
|
|
4659
|
|
|
4660 > <MolecularComplexity>
|
|
|
4661 65
|
|
|
4662
|
|
|
4663 > <PathLengthFingerprints>
|
|
|
4664 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;167;NumericalValues;IDsAndValuesString;C F O P C=C C=O CC CF CO O=P OP C=CC CC=O CCC CCF CCO COC COP O=PO OCO OPO C=CC=O C=CCC CC=CC CCC=O CCCC CCCF CCCO CCOC CCOP COCO COP=O COPO FCCO O=CCO OCCO C=CCC=C C=CCCC C=CCCF CC=CC=O CC=CCC CCCC=O CCCCC CCCCF CCCCO CCCOC CCCOP CCOCC CCOCO CCOP=O CCOPO COCC=O COCOC O=CCCO O=CCOP OCCCO C=CCC=CC C=CCCCC C=CCCCO CC=CCCC CC=CCCF CCC=CC=O CCC=CCC CCCCC=O CCCCCC CCCCCF CCCCCO CCCCOC CCCCOP CCCOCC CCCOCO CCCOP=O CCCOPO CCOCC=O CCOCCO CCOCOC COCCC=O COCCCO O=CCOCO O=CCOP=O O=CCOPO OCCCCO OCCCOP C=CCC=CC=O C=CCC=CCC C=CCCCCC C=CCCCCF CC=CCC=CC CC=CCCCC CC=CCCCO CCC=CCCC CCC=CCCF CCCC=CC=O CCCCCC=O CCCCCCC CCCCCCF CCCCCCO CCCCCOC CCCCCOP CCCCOCC CCCCOCO CCCCOP=O CCCCOPO CCCOCOC CCOCCC=O CCOCCCO CCOCCOC CCOCOCC COCCCCO COCCCOP COCOCC=O FCCC=CC=O FCCCCCO O=CCCCCO O=POCCCO OCCCCCC OCCCCCO OCCCCOP OCCCOCO OCCCOPO C=CCC=CCCC C=CCC=CCCF C=CCCCCCC C=CCCCCCO CC=CCC=CCC CC=CCCCCC CC=CCCCCF CCC=CCC=CC CCC=CCCCC CCC=CCCCO CCCCC=CC=O CCCCCCC=O CCCCCCCC CCCCCCCF CCCCCCCO CCCCCCOC CCCCCCOP CCCCCOCC CCCCCOCO CCCCCOP=O CCCCCOPO CCCCOCOC CCCOCOCC CCOCCCCO CCOCCCOP CCOCOCC=O COCCCCCC COCCCCCF COCCCCCO COCCCCOP COCCCOP=O COCCCOPO COCOCCCO FCCCCCC=O FCCCCCCC FCCCCCCO O=CC=CCC=CC O=CC=CCCCO O=CCCCCCC O=CCCCCCO O=CCCOCOC O=POCCCCO OCCCCCCC OCCCCCCO OCCCCOCO OCCCCOPO OCOCCCOP;24 1 9 1 2 2 24 1 6 1 3 5 4 34 3 12 2 1 3 1 3 2 9 3 2 46 6 12 9 1 2 1 2 1 2 1 2 6 2 3 10 4 58 5 20 8 1 10 3 1 2 1 1 1 1 1 2 9 2 6 2 7 5 4 63 9 24 10 2 16 5 1 2 2 2 4 1 1 1 1 2 2 1 1 4 12 1 1 9 2 5 2 6 5 84 8 12 12 4 20 5 2 4 8 2 2 2 2 2 1 1 2 3 1 1 21 2 1 1 2 3 1 24 1 3 12 1 3 8 2 9 2 99 7 37 3 4 24 8 4 8 8 4 4 2 1 16 3 1 1 1 2 1 2 5 4 1 2 8 1 1 1 1 4 1 2 1
|
|
|
4665
|
|
|
4666 $$$$
|
|
|
4667 Stirofos
|
|
|
4668 NPC 12051113412D
|
|
|
4669
|
|
|
4670 19 19 0 0 0 0 999 V2000
|
|
|
4671 2.5168 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4672 3.3471 0.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4673 2.1022 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4674 2.1185 1.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4675 3.7483 -0.2954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4676 3.7675 1.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4677 1.2854 -0.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4678 2.5021 -1.0134 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4679 1.2846 1.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4680 4.5756 -0.3017 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4681 3.3605 1.8340 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4682 0.8818 0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4683 0.8490 1.8568 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4684 5.3930 -0.3021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4685 4.5694 -1.1291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4686 4.5783 0.5316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4687 0.0523 0.4896 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4688 5.8135 0.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4689 5.2776 -1.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4690 1 2 1 0 0 0 0
|
|
|
4691 1 3 2 0 0 0 0
|
|
|
4692 1 4 1 0 0 0 0
|
|
|
4693 2 5 1 0 0 0 0
|
|
|
4694 2 6 2 0 0 0 0
|
|
|
4695 3 7 1 0 0 0 0
|
|
|
4696 3 8 1 0 0 0 0
|
|
|
4697 4 9 2 0 0 0 0
|
|
|
4698 5 10 1 0 0 0 0
|
|
|
4699 6 11 1 0 0 0 0
|
|
|
4700 7 12 2 0 0 0 0
|
|
|
4701 9 13 1 0 0 0 0
|
|
|
4702 10 14 1 0 0 0 0
|
|
|
4703 10 15 1 0 0 0 0
|
|
|
4704 10 16 2 0 0 0 0
|
|
|
4705 12 17 1 0 0 0 0
|
|
|
4706 14 18 1 0 0 0 0
|
|
|
4707 15 19 1 0 0 0 0
|
|
|
4708 9 12 1 0 0 0 0
|
|
|
4709 M END
|
|
|
4710 > <Name>
|
|
|
4711 Stirofos
|
|
|
4712
|
|
|
4713 > <MolecularFormula>
|
|
|
4714 C10H9Cl4O4P
|
|
|
4715
|
|
|
4716 > <MolecularWeight>
|
|
|
4717 365.96
|
|
|
4718
|
|
|
4719 > <ExactMass>
|
|
|
4720 363.8993
|
|
|
4721
|
|
|
4722 > <HeavyAtoms>
|
|
|
4723 19
|
|
|
4724
|
|
|
4725 > <Rings>
|
|
|
4726 1
|
|
|
4727
|
|
|
4728 > <AromaticRings>
|
|
|
4729 1
|
|
|
4730
|
|
|
4731 > <MolecularVolume>
|
|
|
4732 263.57
|
|
|
4733
|
|
|
4734 > <RotatableBonds>
|
|
|
4735 5
|
|
|
4736
|
|
|
4737 > <HydrogenBondDonors>
|
|
|
4738 0
|
|
|
4739
|
|
|
4740 > <HydrogenBondAcceptors>
|
|
|
4741 4
|
|
|
4742
|
|
|
4743 > <SLogP>
|
|
|
4744 5.60
|
|
|
4745
|
|
|
4746 > <SMR>
|
|
|
4747 78.01
|
|
|
4748
|
|
|
4749 > <TPSA>
|
|
|
4750 44.76
|
|
|
4751
|
|
|
4752 > <Fsp3Carbons>
|
|
|
4753 0.20
|
|
|
4754
|
|
|
4755 > <Sp3Carbons>
|
|
|
4756 2
|
|
|
4757
|
|
|
4758 > <MolecularComplexity>
|
|
|
4759 37
|
|
|
4760
|
|
|
4761 > <PathLengthFingerprints>
|
|
|
4762 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;107;NumericalValues;IDsAndValuesString;C Cl O P C:C C=C CC CCl CO O=P OP C:C:C C:CC C:CCl C=CC C=CCl C=CO CCO COP O=PO OPO C:C:C:C C:C:CC C:C:CCl C:CC=C C:CCO C=COP CC:CCl CC=CCl CCOP COP=O COPO ClC:CCl ClC=CO C:C:C:C:C C:C:C:CC C:C:C:CCl C:C:CC=C C:C:CCO C:CC=CCl C:CCOP C=CC:CCl C=COP=O C=COPO CC:C:CCl CCOP=O CCOPO COPOC ClC:C:CCl ClC:CCO ClC=COP C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CCl C:C:C:CC=C C:C:C:CCO C:C:CC=CCl C:C:CCOP C:CCOP=O C:CCOPO C=CC:C:CCl C=COPOC CC:C:C:CCl CCOPOC ClC:C:C:CCl ClC:C:CCO ClC:CC=CCl ClC:CCOP ClC=COP=O ClC=COPO C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CCl C:C:C:C:CC=C C:C:C:C:CCO C:C:C:CC=CCl C:C:C:CCOP C:C:CCOP=O C:C:CCOPO C:CCOPOC C=CC:C:C:CCl CC:C:C:C:CCl COPOC=CCl ClC:C:C:C:CCl ClC:C:C:CCO ClC:C:CC=CCl ClC:C:CCOP ClC:CCOP=O ClC:CCOPO C:C:C:C:C:CC=C C:C:C:C:C:CCO C:C:C:C:CC=CCl C:C:C:C:CCOP C:C:C:CCOP=O C:C:C:CCOPO C:C:CCOPOC C=CC:C:C:C:CCl CC:C:C:C:C:C:C CC:C:C:C:C:CCl COPOCC:CCl ClC:C:C:C:C:C:C ClC:C:C:C:C:CCl ClC:C:C:C:CCO ClC:C:C:CC=CCl ClC:C:C:CCOP ClC:C:CCOP=O ClC:C:CCOPO;10 4 4 1 6 1 1 4 3 1 3 6 2 6 1 1 1 1 3 3 3 6 2 6 2 2 1 1 1 1 3 6 1 1 6 2 6 2 2 2 2 1 1 2 1 1 2 3 1 1 1 1 2 6 2 2 2 2 2 4 1 2 2 2 2 1 1 1 1 2 1 1 3 2 2 2 2 2 4 4 2 1 2 1 2 1 1 1 2 1 1 2 2 2 4 4 1 1 1 2 3 1 1 2 2 1 2
|
|
|
4763
|
|
|
4764 $$$$
|
|
|
4765 Benphothiamine
|
|
|
4766 NPC 12051113412D
|
|
|
4767
|
|
|
4768 31 32 0 0 0 0 999 V2000
|
|
|
4769 -1.6758 0.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4770 -0.9614 0.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4771 -0.9614 1.7897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4772 -1.6758 2.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4773 -1.6758 3.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4774 -0.9614 3.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4775 -0.9614 4.2647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4776 -1.6758 4.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4777 -1.6758 5.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4778 -2.3903 4.2647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4779 -2.3903 3.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4780 -3.1048 3.0272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4781 -0.2469 2.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4782 -0.2469 3.0272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4783 -0.2469 0.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4784 0.4676 0.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4785 1.1821 0.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4786 1.8965 0.9647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4787 2.6110 0.5522 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4788 3.0235 1.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4789 2.1985 -0.1623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4790 3.3255 0.1397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4791 -0.2469 -0.2728 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4792 0.4676 -0.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4793 1.1821 -0.2728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4794 0.4676 -1.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4795 -0.2469 -1.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4796 -0.2469 -2.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4797 0.4676 -3.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4798 1.1821 -2.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4799 1.1821 -1.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4800 2 1 1 0 0 0 0
|
|
|
4801 2 3 1 0 0 0 0
|
|
|
4802 3 4 1 0 0 0 0
|
|
|
4803 4 5 1 0 0 0 0
|
|
|
4804 5 6 1 0 0 0 0
|
|
|
4805 6 7 2 0 0 0 0
|
|
|
4806 7 8 1 0 0 0 0
|
|
|
4807 8 9 1 0 0 0 0
|
|
|
4808 8 10 2 0 0 0 0
|
|
|
4809 10 11 1 0 0 0 0
|
|
|
4810 5 11 2 0 0 0 0
|
|
|
4811 11 12 1 0 0 0 0
|
|
|
4812 3 13 1 0 0 0 0
|
|
|
4813 13 14 2 0 0 0 0
|
|
|
4814 2 15 2 0 0 0 0
|
|
|
4815 15 16 1 0 0 0 0
|
|
|
4816 16 17 1 0 0 0 0
|
|
|
4817 17 18 1 0 0 0 0
|
|
|
4818 18 19 1 0 0 0 0
|
|
|
4819 19 20 1 0 0 0 0
|
|
|
4820 19 21 1 0 0 0 0
|
|
|
4821 19 22 2 0 0 0 0
|
|
|
4822 15 23 1 0 0 0 0
|
|
|
4823 23 24 1 0 0 0 0
|
|
|
4824 24 25 2 0 0 0 0
|
|
|
4825 24 26 1 0 0 0 0
|
|
|
4826 26 27 1 0 0 0 0
|
|
|
4827 27 28 2 0 0 0 0
|
|
|
4828 28 29 1 0 0 0 0
|
|
|
4829 29 30 2 0 0 0 0
|
|
|
4830 30 31 1 0 0 0 0
|
|
|
4831 26 31 2 0 0 0 0
|
|
|
4832 M END
|
|
|
4833 > <Name>
|
|
|
4834 Benphothiamine
|
|
|
4835
|
|
|
4836 > <MolecularFormula>
|
|
|
4837 C19H23N4O6PS
|
|
|
4838
|
|
|
4839 > <MolecularWeight>
|
|
|
4840 466.45
|
|
|
4841
|
|
|
4842 > <ExactMass>
|
|
|
4843 466.1076
|
|
|
4844
|
|
|
4845 > <HeavyAtoms>
|
|
|
4846 31
|
|
|
4847
|
|
|
4848 > <Rings>
|
|
|
4849 2
|
|
|
4850
|
|
|
4851 > <AromaticRings>
|
|
|
4852 2
|
|
|
4853
|
|
|
4854 > <MolecularVolume>
|
|
|
4855 402.06
|
|
|
4856
|
|
|
4857 > <RotatableBonds>
|
|
|
4858 10
|
|
|
4859
|
|
|
4860 > <HydrogenBondDonors>
|
|
|
4861 3
|
|
|
4862
|
|
|
4863 > <HydrogenBondAcceptors>
|
|
|
4864 10
|
|
|
4865
|
|
|
4866 > <SLogP>
|
|
|
4867 3.26
|
|
|
4868
|
|
|
4869 > <SMR>
|
|
|
4870 116.68
|
|
|
4871
|
|
|
4872 > <TPSA>
|
|
|
4873 155.94
|
|
|
4874
|
|
|
4875 > <Fsp3Carbons>
|
|
|
4876 0.26
|
|
|
4877
|
|
|
4878 > <Sp3Carbons>
|
|
|
4879 5
|
|
|
4880
|
|
|
4881 > <MolecularComplexity>
|
|
|
4882 73
|
|
|
4883
|
|
|
4884 > <PathLengthFingerprints>
|
|
|
4885 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;226;NumericalValues;IDsAndValuesString;C N O P S C:C C:N C=C C=O CC CN CO CS O=P OP C:C:C C:C:N C:CC C:CN C:N:C C=CC C=CN C=CS CC:N CC=O CCC CCN CCO CCS CNC COP CSC N:C:N N:CN NC=O O=CS O=PO OPO C:C:C:C C:C:C:N C:C:CC C:C:CN C:C:N:C C:CC=O C:CCN C:CCS C:N:C:N C:N:CC C:N:CN C=CCC C=CNC C=CSC CC:C:N CC:CN CC=CC CC=CN CC=CS CCCO CCCS CCNC CCOP CCSC CNC=O COP=O COPO CSC=O NC=CS C:C:C:C:C C:C:C:CC C:C:C:N:C C:C:CC=O C:C:CCS C:C:N:C:N C:C:N:CC C:CCNC C:CCSC C:N:C:CC C:N:C:N:C C=CCCO C=CNC=O C=CNCC C=CSC=O C=CSCC CC:N:CN CC=CCC CC=CNC CC=CSC CCC=CN CCCOP CCCSC CCNC=O CCNCC CCOP=O CCOPO CCSC=O CCSCC CNC=CS CSC=CN N:C:C:C:N N:C:C:CN N:C:CCN N:C:N:CN NC:CCN OCCCS C:C:C:C:C:C C:C:C:C:CC C:C:C:CC=O C:C:C:CCS C:C:C:N:CC C:C:CCSC C:C:N:C:N:C C:CCNC=C C:CCNC=O C:CCNCC C:CCSC=C C:CCSCC C:N:C:C:CN C:N:C:CCN C:N:C:N:CN C=CCCOP CC:C:N:C:N CC:C:N:CC CC=CCCO CC=CNC=O CC=CNCC CC=CSC=O CC=CSCC CCC=CNC CCCOP=O CCCOPO CCCSC=O CCCSCC CCNC=CS CCSC=CN CNC=CSC CNCC:C:N CNCC:CN CSCCCO NC=CCCO NC=CSC=O O=CNC=CS POCCCS C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:CC=O C:C:C:C:CCS C:C:C:CCSC C:C:C:N:C:N:C C:C:CCSC=C C:C:CCSCC C:C:N:C:N:CN C:CCNC=CC C:CCNC=CS C:CCSC=CC C:CCSC=CN C:CCSCCC C:N:C:CCNC C:N:C:N:C:CC C=CCCOP=O C=CCCOPO C=CNCC:C:N C=CNCC:CN CC:N:C:C:C:N CC:N:C:C:CN CC:N:C:CCN CC=CCCOP CCC=CNC=O CCC=CNCC CCNC=CSC CCNCC:C:N CCNCC:CN CCSC=CNC CCSCCCO CNC=CCCO CNC=CSC=O CSC=CNC=O CSCCCOP N:C:CCNC=O N:C:N:C:CCN NC:CCNC=O NC=CCCOP O=CSCCCO O=POCCCS OPOCCCS C:C:C:C:C:CC=O C:C:C:C:C:CCS C:C:C:C:CCSC C:C:C:CCSC=C C:C:C:CCSCC C:C:CCSC=CC C:C:CCSC=CN C:C:CCSCCC C:CCNC=CCC C:CCNC=CSC C:CCSC=CNC C:CCSCCCO C:N:C:CCNC=C C:N:C:CCNC=O C:N:C:CCNCC C:N:C:N:C:CCN CC:C:C:C:C:C:C CC:C:N:C:N:C:C CC:C:N:C:N:CN CC:N:C:C:C:N:C CC:N:C:CCNC CC=CCCOP=O CC=CCCOPO CC=CNCC:C:N CC=CNCC:CN CCNC=CCCO CCNC=CSC=O CCNC=CSCC CCSC=CNC=O CCSCCCOP CNC=CCCOP CNCC:C:N:C:N CSCCCOP=O CSCCCOPO N:C:CCNC=CS NC:C:C:N:C:N:C NC:CCNC=CS NC=CCCOP=O NC=CCCOPO O=CNC=CCCO O=CNC=CSC=O O=CSCCCOP;19 4 6 1 1 8 4 1 2 6 4 1 2 1 3 7 2 4 1 2 2 1 1 2 1 1 2 1 2 3 1 1 1 1 1 1 3 3 6 2 2 1 2 2 2 2 2 2 1 1 2 1 2 1 1 1 1 1 1 4 1 2 2 1 2 1 1 6 2 2 2 2 2 2 4 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 2 2 2 2 1 2 2 2 2 2 1 2 1 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 2 4 2 1 1 1 1 1 1 1 2 2 2 1 2 2 1 2 2 2 2 2 4 1 1 2 2 1 1 1 2 1 1 1 1 2 1 2 1 2 2 1 1 2 2 1 1 1 1 2 1 1 2 2 2 2 2 2 2 2 4 2 2 2 2 1 1 1 1 1 4 1 2 2 1 1 1 1 1 1 2 4 1 2 2 1 1 1 2 1 1 1
|
|
|
4886
|
|
|
4887 $$$$
|
|
|
4888 Tamoxifen
|
|
|
4889 NPC 12051113412D
|
|
|
4890
|
|
|
4891 28 30 0 0 0 0 999 V2000
|
|
|
4892 -0.9631 -0.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4893 -1.6707 -0.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4894 -0.2174 -0.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4895 -0.9631 -1.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4896 -1.6707 0.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4897 -2.3990 -0.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4898 0.4902 -0.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4899 -0.2174 0.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4900 -0.2589 -1.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4901 -1.6810 -1.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4902 -0.9596 1.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4903 -2.3817 1.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4904 -3.1100 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4905 1.2081 -0.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4906 0.4902 1.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4907 -0.2589 -2.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4908 -1.6810 -2.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4909 -0.9596 1.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4910 -2.3852 1.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4911 1.2081 0.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4912 -0.9872 -3.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4913 -1.6707 2.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4914 1.9364 1.1080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4915 2.6717 0.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4916 3.3931 1.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4917 4.1111 0.7110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4918 4.8117 1.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4919 4.1111 -0.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
4920 1 2 2 0 0 0 0
|
|
|
4921 1 3 1 0 0 0 0
|
|
|
4922 1 4 1 0 0 0 0
|
|
|
4923 2 5 1 0 0 0 0
|
|
|
4924 2 6 1 0 0 0 0
|
|
|
4925 3 7 1 0 0 0 0
|
|
|
4926 3 8 2 0 0 0 0
|
|
|
4927 4 9 1 0 0 0 0
|
|
|
4928 4 10 2 0 0 0 0
|
|
|
4929 5 11 2 0 0 0 0
|
|
|
4930 5 12 1 0 0 0 0
|
|
|
4931 6 13 1 0 0 0 0
|
|
|
4932 7 14 2 0 0 0 0
|
|
|
4933 8 15 1 0 0 0 0
|
|
|
4934 9 16 2 0 0 0 0
|
|
|
4935 10 17 1 0 0 0 0
|
|
|
4936 11 18 1 0 0 0 0
|
|
|
4937 12 19 2 0 0 0 0
|
|
|
4938 14 20 1 0 0 0 0
|
|
|
4939 16 21 1 0 0 0 0
|
|
|
4940 18 22 2 0 0 0 0
|
|
|
4941 20 23 1 0 0 0 0
|
|
|
4942 23 24 1 0 0 0 0
|
|
|
4943 24 25 1 0 0 0 0
|
|
|
4944 25 26 1 0 0 0 0
|
|
|
4945 26 27 1 0 0 0 0
|
|
|
4946 26 28 1 0 0 0 0
|
|
|
4947 15 20 2 0 0 0 0
|
|
|
4948 17 21 2 0 0 0 0
|
|
|
4949 19 22 1 0 0 0 0
|
|
|
4950 M END
|
|
|
4951 > <Name>
|
|
|
4952 Tamoxifen
|
|
|
4953
|
|
|
4954 > <MolecularFormula>
|
|
|
4955 C26H29NO
|
|
|
4956
|
|
|
4957 > <MolecularWeight>
|
|
|
4958 371.51
|
|
|
4959
|
|
|
4960 > <ExactMass>
|
|
|
4961 371.2249
|
|
|
4962
|
|
|
4963 > <HeavyAtoms>
|
|
|
4964 28
|
|
|
4965
|
|
|
4966 > <Rings>
|
|
|
4967 3
|
|
|
4968
|
|
|
4969 > <AromaticRings>
|
|
|
4970 3
|
|
|
4971
|
|
|
4972 > <MolecularVolume>
|
|
|
4973 381.97
|
|
|
4974
|
|
|
4975 > <RotatableBonds>
|
|
|
4976 8
|
|
|
4977
|
|
|
4978 > <HydrogenBondDonors>
|
|
|
4979 0
|
|
|
4980
|
|
|
4981 > <HydrogenBondAcceptors>
|
|
|
4982 2
|
|
|
4983
|
|
|
4984 > <SLogP>
|
|
|
4985 6.57
|
|
|
4986
|
|
|
4987 > <SMR>
|
|
|
4988 120.56
|
|
|
4989
|
|
|
4990 > <TPSA>
|
|
|
4991 12.47
|
|
|
4992
|
|
|
4993 > <Fsp3Carbons>
|
|
|
4994 0.23
|
|
|
4995
|
|
|
4996 > <Sp3Carbons>
|
|
|
4997 6
|
|
|
4998
|
|
|
4999 > <MolecularComplexity>
|
|
|
5000 48
|
|
|
5001
|
|
|
5002 > <PathLengthFingerprints>
|
|
|
5003 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;95;NumericalValues;IDsAndValuesString;C N O C:C C=C CC CN CO C:C:C C:CC C:CO C=CC CCC CCN CCO CNC COC C:C:C:C C:C:CC C:C:CO C:CC=C C:CCC C:COC C=CCC CC=CC CCCC CCNC CCOC NCCO C:C:C:C:C C:C:C:CC C:C:C:CO C:C:CC=C C:C:CCC C:C:COC C:CC=CC C:CCC:C C:CCCC C:COCC CC=CCC CNCCO COCCN C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CO C:C:C:CC=C C:C:C:CCC C:C:C:COC C:C:CC=CC C:C:CCC:C C:C:CCCC C:C:COCC C:CC=CC:C C:CC=CCC C:COCCN CC:C:C:CO CNCCOC C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CO C:C:C:C:CC=C C:C:C:C:CCC C:C:C:C:COC C:C:C:CC=CC C:C:C:CCC:C C:C:C:CCCC C:C:C:COCC C:C:CC=CC:C C:C:CC=CCC C:C:CCC:C:C C:C:COCCN C:COCCNC C=CC:C:C:CO CC:C:C:COC CCC:C:C:CO C:C:C:C:C:CC=C C:C:C:C:C:CCC C:C:C:C:C:COC C:C:C:C:CC=CC C:C:C:C:CCC:C C:C:C:C:CCCC C:C:C:C:COCC C:C:C:CC=CC:C C:C:C:CC=CCC C:C:C:CCC:C:C C:C:C:COCCN C:C:CC=CC:C:C C:C:COCCNC C:CCC:C:C:CO C=CC:C:C:COC CC:C:C:C:C:C:C CC:C:C:COCC CC=CC:C:C:CO CCC:C:C:COC OC:C:C:C:C:C:C;26 1 1 18 1 6 3 2 18 6 2 4 3 1 1 3 1 18 6 2 6 6 2 1 4 1 2 1 1 18 6 2 6 6 2 12 4 2 2 2 2 1 3 6 2 6 6 2 12 8 2 2 8 4 2 2 2 3 3 1 6 6 2 12 8 2 2 16 4 4 2 4 2 2 2 3 3 1 12 8 2 2 16 4 8 2 8 4 4 2 3 2 4 2 1
|
|
|
5004
|
|
|
5005 $$$$
|
|
|
5006 Fostriecin
|
|
|
5007 NPC 12051113412D
|
|
|
5008
|
|
|
5009 29 29 0 0 0 0 999 V2000
|
|
|
5010 -0.2643 -0.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5011 -0.9191 -0.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5012 0.3550 -0.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5013 -0.2643 0.5759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5014 -1.6056 -0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5015 -0.3669 -1.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5016 -1.5464 -1.1835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5017 1.0414 -0.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5018 -0.9035 1.1637 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5019 -2.2329 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5020 1.7556 -0.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5021 1.0414 0.5484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5022 -0.9902 2.0081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5023 -1.7753 0.8956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5024 -0.0197 1.4636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5025 -2.8799 -0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5026 2.4420 -0.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5027 -3.5663 -0.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5028 -2.8799 0.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5029 3.1837 -0.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5030 -4.2685 -0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5031 -3.5821 1.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5032 3.8702 -0.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5033 -4.2685 0.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5034 -4.9786 -0.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5035 4.5408 -0.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5036 5.2824 -0.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5037 5.9018 -0.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5038 6.6711 -0.3393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5039 1 2 1 0 0 0 0
|
|
|
5040 1 3 1 0 0 0 0
|
|
|
5041 1 4 1 0 0 0 0
|
|
|
5042 2 5 1 0 0 0 0
|
|
|
5043 2 6 1 0 0 0 0
|
|
|
5044 2 7 1 0 0 0 0
|
|
|
5045 3 8 1 0 0 0 0
|
|
|
5046 4 9 1 0 0 0 0
|
|
|
5047 5 10 2 0 0 0 0
|
|
|
5048 8 11 1 0 0 0 0
|
|
|
5049 8 12 1 0 0 0 0
|
|
|
5050 9 13 1 0 0 0 0
|
|
|
5051 9 14 2 0 0 0 0
|
|
|
5052 9 15 1 0 0 0 0
|
|
|
5053 10 16 1 0 0 0 0
|
|
|
5054 11 17 2 0 0 0 0
|
|
|
5055 16 18 1 0 0 0 0
|
|
|
5056 16 19 1 0 0 0 0
|
|
|
5057 17 20 1 0 0 0 0
|
|
|
5058 18 21 1 0 0 0 0
|
|
|
5059 19 22 1 0 0 0 0
|
|
|
5060 20 23 2 0 0 0 0
|
|
|
5061 21 24 1 0 0 0 0
|
|
|
5062 21 25 2 0 0 0 0
|
|
|
5063 23 26 1 0 0 0 0
|
|
|
5064 26 27 2 0 0 0 0
|
|
|
5065 27 28 1 0 0 0 0
|
|
|
5066 28 29 1 0 0 0 0
|
|
|
5067 22 24 2 0 0 0 0
|
|
|
5068 M END
|
|
|
5069 > <Name>
|
|
|
5070 Fostriecin
|
|
|
5071
|
|
|
5072 > <MolecularFormula>
|
|
|
5073 C19H27O9P
|
|
|
5074
|
|
|
5075 > <MolecularWeight>
|
|
|
5076 430.39
|
|
|
5077
|
|
|
5078 > <ExactMass>
|
|
|
5079 430.1393
|
|
|
5080
|
|
|
5081 > <HeavyAtoms>
|
|
|
5082 29
|
|
|
5083
|
|
|
5084 > <Rings>
|
|
|
5085 1
|
|
|
5086
|
|
|
5087 > <AromaticRings>
|
|
|
5088 0
|
|
|
5089
|
|
|
5090 > <MolecularVolume>
|
|
|
5091 408.00
|
|
|
5092
|
|
|
5093 > <RotatableBonds>
|
|
|
5094 11
|
|
|
5095
|
|
|
5096 > <HydrogenBondDonors>
|
|
|
5097 5
|
|
|
5098
|
|
|
5099 > <HydrogenBondAcceptors>
|
|
|
5100 9
|
|
|
5101
|
|
|
5102 > <SLogP>
|
|
|
5103 2.83
|
|
|
5104
|
|
|
5105 > <SMR>
|
|
|
5106 107.71
|
|
|
5107
|
|
|
5108 > <TPSA>
|
|
|
5109 155.82
|
|
|
5110
|
|
|
5111 > <Fsp3Carbons>
|
|
|
5112 0.42
|
|
|
5113
|
|
|
5114 > <Sp3Carbons>
|
|
|
5115 8
|
|
|
5116
|
|
|
5117 > <MolecularComplexity>
|
|
|
5118 52
|
|
|
5119
|
|
|
5120 > <PathLengthFingerprints>
|
|
|
5121 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;136;NumericalValues;IDsAndValuesString;C O P C=C C=O CC CO O=P OP C=CC CC=O CCC CCO COC COP O=CO O=PO OPO C=CC=C C=CC=O C=CCC C=CCO CC=CC CCCC CCCO CCOC CCOP COC=O COP=O COPO OCCO C=CC=CC C=CCCC C=CCCO C=CCOC CC=CC=O CC=CCC CC=CCO CCCCC CCCCO CCCOC CCCOP CCOC=O CCOCC CCOP=O CCOPO OCCCO OCCOP C=CC=CC=C C=CC=CCC C=CC=CCO C=CCCC=C C=CCCCC C=CCCCO C=CCCOP C=CCOC=O C=CCOCC CC=CC=CC CC=CCCC CC=CCCO CC=CCOC CCC=CC=O CCC=CCC CCC=CCO CCCCCC CCCCCO CCCCOP CCCOC=O CCCOP=O CCCOPO O=POCCO OCC=CCO OCCCCO OCCCOP OCCOPO C=CC=CC=CC C=CC=CCCC C=CCCC=CC C=CCCCCC C=CCCCCO C=CCCCOP C=CCCOCC C=CCCOP=O C=CCCOPO C=CCOCC=C CC=CC=CCC CC=CC=CCO CC=CCCCC CC=CCCCO CC=CCCOP CC=CCOC=O CC=CCOCC CCC=CCCC CCC=CCCO CCC=CCOC CCCC=CC=O CCCC=CCO CCCCOP=O CCCCOPO COCC=CCO O=CC=CCCO O=POCCCO OCC=CCCO OCCCOPO C=CC=CC=CCC C=CC=CC=CCO C=CC=CCCCC C=CC=CCCCO C=CCCC=CC=O C=CCCC=CCC C=CCCC=CCO C=CCCCCC=C C=CCCCOP=O C=CCCCOPO C=CCOCC=CC CC=CC=CC=CC CC=CC=CCCC CC=CCCC=CC CC=CCCCCC CC=CCCCCO CC=CCCCOP CC=CCCOP=O CC=CCCOPO CCC=CCCCC CCC=CCCOP CCC=CCOC=O CCC=CCOCC CCCC=CCCC CCCC=CCCO CCCC=CCOC CCCCC=CCO CCOCC=CCO COCC=CCCO O=CC=CCCOC O=COCC=CCO OCC=CCCOP;19 9 1 5 1 13 6 1 3 10 1 8 11 1 1 1 3 3 2 1 5 5 5 5 6 3 2 1 1 2 1 4 4 2 2 1 5 5 3 3 1 3 2 2 2 4 1 1 1 1 2 1 2 1 1 1 2 2 4 1 1 1 2 4 2 3 1 1 3 6 1 1 1 1 2 2 1 2 3 2 1 1 1 2 1 1 2 2 1 1 1 1 3 1 2 1 3 1 2 1 1 1 1 2 1 2 1 1 1 2 2 1 1 2 1 1 1 1 3 2 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1
|
|
|
5122
|
|
|
5123 $$$$
|
|
|
5124 Fluocortolone
|
|
|
5125 NPC 12051113412D
|
|
|
5126
|
|
|
5127 27 30 0 0 1 0 999 V2000
|
|
|
5128 3.0053 -0.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5129 2.1803 -0.2236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
5130 1.6953 0.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5131 0.9107 0.1889 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
5132 0.1963 0.6014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
5133 0.1963 1.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5134 -0.5182 1.8389 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
5135 -0.5182 2.6639 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5136 -1.2327 1.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5137 -1.9472 1.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5138 -2.6616 1.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5139 -3.3761 1.8389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5140 -2.6616 0.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5141 -1.9472 0.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5142 -1.2327 0.6014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
5143 -1.2327 -0.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5144 -0.5182 0.1889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
5145 -0.5182 -0.6361 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
5146 -1.2327 -1.0486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5147 0.1963 -1.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5148 0.9107 -0.6361 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
5149 0.8520 -1.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5150 1.6953 -0.8910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
5151 1.9503 -1.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5152 2.7573 -1.8472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5153 1.3982 -2.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5154 1.6532 -3.0734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5155 2 1 1 6 0 0 0
|
|
|
5156 2 3 1 0 0 0 0
|
|
|
5157 4 3 1 1 0 0 0
|
|
|
5158 5 4 1 0 0 0 0
|
|
|
5159 5 6 1 6 0 0 0
|
|
|
5160 6 7 1 0 0 0 0
|
|
|
5161 7 8 1 1 0 0 0
|
|
|
5162 7 9 1 0 0 0 0
|
|
|
5163 9 10 2 0 0 0 0
|
|
|
5164 10 11 1 0 0 0 0
|
|
|
5165 11 12 2 0 0 0 0
|
|
|
5166 11 13 1 0 0 0 0
|
|
|
5167 13 14 2 0 0 0 0
|
|
|
5168 15 14 1 0 0 0 0
|
|
|
5169 15 9 1 0 0 0 0
|
|
|
5170 15 16 1 1 0 0 0
|
|
|
5171 17 15 1 6 0 0 0
|
|
|
5172 17 5 1 0 0 0 0
|
|
|
5173 17 18 1 0 0 0 0
|
|
|
5174 18 19 1 1 0 0 0
|
|
|
5175 18 20 1 0 0 0 0
|
|
|
5176 21 20 1 0 0 0 0
|
|
|
5177 4 21 1 0 0 0 0
|
|
|
5178 21 22 1 1 0 0 0
|
|
|
5179 21 23 1 0 0 0 0
|
|
|
5180 23 2 1 0 0 0 0
|
|
|
5181 23 24 1 1 0 0 0
|
|
|
5182 24 25 2 0 0 0 0
|
|
|
5183 24 26 1 0 0 0 0
|
|
|
5184 26 27 1 0 0 0 0
|
|
|
5185 M END
|
|
|
5186 > <Name>
|
|
|
5187 Fluocortolone
|
|
|
5188
|
|
|
5189 > <MolecularFormula>
|
|
|
5190 C22H29FO4
|
|
|
5191
|
|
|
5192 > <MolecularWeight>
|
|
|
5193 376.46
|
|
|
5194
|
|
|
5195 > <ExactMass>
|
|
|
5196 376.2050
|
|
|
5197
|
|
|
5198 > <HeavyAtoms>
|
|
|
5199 27
|
|
|
5200
|
|
|
5201 > <Rings>
|
|
|
5202 4
|
|
|
5203
|
|
|
5204 > <AromaticRings>
|
|
|
5205 0
|
|
|
5206
|
|
|
5207 > <MolecularVolume>
|
|
|
5208 370.39
|
|
|
5209
|
|
|
5210 > <RotatableBonds>
|
|
|
5211 2
|
|
|
5212
|
|
|
5213 > <HydrogenBondDonors>
|
|
|
5214 2
|
|
|
5215
|
|
|
5216 > <HydrogenBondAcceptors>
|
|
|
5217 4
|
|
|
5218
|
|
|
5219 > <SLogP>
|
|
|
5220 3.49
|
|
|
5221
|
|
|
5222 > <SMR>
|
|
|
5223 99.93
|
|
|
5224
|
|
|
5225 > <TPSA>
|
|
|
5226 74.60
|
|
|
5227
|
|
|
5228 > <Fsp3Carbons>
|
|
|
5229 0.73
|
|
|
5230
|
|
|
5231 > <Sp3Carbons>
|
|
|
5232 16
|
|
|
5233
|
|
|
5234 > <MolecularComplexity>
|
|
|
5235 47
|
|
|
5236
|
|
|
5237 > <PathLengthFingerprints>
|
|
|
5238 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;81;NumericalValues;IDsAndValuesString;C F O C=C C=O CC CF CO C=CC CC=O CCC CCF CCO C=CC=O C=CCC C=CCF CC=CC CCC=O CCCC CCCF CCCO O=CCO C=CCC=C C=CCCC CC=CC=O CC=CCC CC=CCF CCCC=O CCCCC CCCCF CCCCO C=CCC=CC C=CCCCC C=CCCCF C=CCCCO CC=CCCC CCC=CC=O CCC=CCC CCC=CCF CCCCC=O CCCCCC CCCCCF CCCCCO FCC=CC=O C=CCC=CC=O C=CCC=CCC C=CCC=CCF C=CCCCCC CC=CCCCC CC=CCCCF CC=CCCCO CCC=CCCC CCCC=CC=O CCCCCC=O CCCCCCC CCCCCCF CCCCCCO FCCCCCO O=CCCCCO C=CCC=CCCC C=CCCCCCC C=CCCCCCF C=CCCCCCO CC=CCC=CCC CC=CCCCCC CCC=CCC=CC CCC=CCCCC CCC=CCCCF CCC=CCCCO CCCCC=CC=O CCCCCCC=O CCCCCCCC CCCCCCCF CCCCCCCO FCCCC=CC=O FCCCCCCC O=CC=CCC=CC O=CC=CCCCO O=CCCCCCC OCCCCCCC OCCCCCCO;22 1 4 2 2 23 1 2 5 4 35 2 3 2 9 1 3 2 49 2 4 1 2 6 3 10 1 5 64 5 10 1 9 1 2 6 7 6 1 4 70 6 13 1 1 4 1 12 9 1 2 6 6 5 93 10 15 2 1 3 24 2 1 3 12 2 9 1 2 9 10 111 7 14 1 3 1 2 1 1 1
|
|
|
5239
|
|
|
5240 $$$$
|
|
|
5241 Sulbactam pivoxil
|
|
|
5242 NPC 12051113412D
|
|
|
5243
|
|
|
5244 23 24 0 0 1 0 999 V2000
|
|
|
5245 4.7773 -3.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5246 3.9704 -3.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5247 4.1419 -2.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5248 3.7988 -3.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5249 3.1634 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5250 2.6113 -3.5650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5251 2.9084 -2.1672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5252 2.1015 -1.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5253 1.8465 -1.2111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5254 1.0396 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5255 0.4875 -1.6527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5256 0.7846 -0.2549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
5257 0.0000 0.0000 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
5258 0.0000 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
5259 -0.8250 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5260 -0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5261 -1.4084 -0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5262 0.7846 1.0799 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5263 0.4491 1.8336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5264 1.4991 1.4924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5265 1.2695 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5266 1.9883 0.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5267 1.9883 0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5268 1 2 1 0 0 0 0
|
|
|
5269 2 3 1 0 0 0 0
|
|
|
5270 2 4 1 0 0 0 0
|
|
|
5271 2 5 1 0 0 0 0
|
|
|
5272 5 6 2 0 0 0 0
|
|
|
5273 5 7 1 0 0 0 0
|
|
|
5274 7 8 1 0 0 0 0
|
|
|
5275 8 9 1 0 0 0 0
|
|
|
5276 9 10 1 0 0 0 0
|
|
|
5277 10 11 2 0 0 0 0
|
|
|
5278 12 10 1 6 0 0 0
|
|
|
5279 12 13 1 0 0 0 0
|
|
|
5280 14 13 1 1 0 0 0
|
|
|
5281 14 15 1 0 0 0 0
|
|
|
5282 15 16 1 0 0 0 0
|
|
|
5283 13 16 1 0 0 0 0
|
|
|
5284 16 17 2 0 0 0 0
|
|
|
5285 14 18 1 0 0 0 0
|
|
|
5286 18 19 2 0 0 0 0
|
|
|
5287 18 20 2 0 0 0 0
|
|
|
5288 18 21 1 0 0 0 0
|
|
|
5289 12 21 1 0 0 0 0
|
|
|
5290 21 22 1 0 0 0 0
|
|
|
5291 21 23 1 0 0 0 0
|
|
|
5292 M END
|
|
|
5293 > <Name>
|
|
|
5294 Sulbactam pivoxil
|
|
|
5295
|
|
|
5296 > <MolecularFormula>
|
|
|
5297 C14H21NO7S
|
|
|
5298
|
|
|
5299 > <MolecularWeight>
|
|
|
5300 347.38
|
|
|
5301
|
|
|
5302 > <ExactMass>
|
|
|
5303 347.1039
|
|
|
5304
|
|
|
5305 > <HeavyAtoms>
|
|
|
5306 23
|
|
|
5307
|
|
|
5308 > <Rings>
|
|
|
5309 2
|
|
|
5310
|
|
|
5311 > <AromaticRings>
|
|
|
5312 0
|
|
|
5313
|
|
|
5314 > <MolecularVolume>
|
|
|
5315 309.16
|
|
|
5316
|
|
|
5317 > <RotatableBonds>
|
|
|
5318 6
|
|
|
5319
|
|
|
5320 > <HydrogenBondDonors>
|
|
|
5321 0
|
|
|
5322
|
|
|
5323 > <HydrogenBondAcceptors>
|
|
|
5324 8
|
|
|
5325
|
|
|
5326 > <SLogP>
|
|
|
5327 2.15
|
|
|
5328
|
|
|
5329 > <SMR>
|
|
|
5330 80.12
|
|
|
5331
|
|
|
5332 > <TPSA>
|
|
|
5333 107.05
|
|
|
5334
|
|
|
5335 > <Fsp3Carbons>
|
|
|
5336 0.79
|
|
|
5337
|
|
|
5338 > <Sp3Carbons>
|
|
|
5339 11
|
|
|
5340
|
|
|
5341 > <MolecularComplexity>
|
|
|
5342 64
|
|
|
5343
|
|
|
5344 > <PathLengthFingerprints>
|
|
|
5345 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;186;NumericalValues;IDsAndValuesString;C N O S C=O CC CN CO CS O=S CC=O CCC CCN CCO CCS CNC COC CS=O CSC NC=O NCS O=CO O=S=O OCO CCC=O CCCC CCCN CCCO CCCS CCNC CCOC CCS=O CCSC CNC=O CNCS COC=O COCO CSCN NCC=O NCCO NCCS NCS=O CCCC=O CCCCO CCCNC CCCOC CCCS=O CCCSC CCNC=O CCNCC CCNCS CCOCO CCSCC CCSCN CNCC=O CNCCO CNCCS CNCS=O CNCSC COCCN COCOC NCCC=O NCCCS NCCS=O O=CCCS O=CNCS O=COCO OCCCS CCCCOC CCCNC=O CCCNCC CCCOCO CCCSCC CCNCC=O CCNCCO CCNCCS CCNCS=O CCNCSC CCOCOC CCSCCN CCSCNC CNCCC=O CNCCCN CNCCCS CNCCOC CNCCS=O COCCCS COCOC=O CSCCC=O CSCCCN CSCCCO CSCNC=O NCCCS=O NCCOCO O=CCCNC O=CCCS=O O=CCNC=O O=CCNCS O=CNCCO O=CNCCS O=CNCS=O O=SCCCO OCCNCS SCCCNC CCCCOCO CCCNCC=O CCCNCCC CCCNCCO CCCNCS=O CCCNCSC CCCOCOC CCCSCCC CCCSCNC CCNCCC=O CCNCCCN CCNCCCS CCNCCOC CCNCCS=O CCNCCSC CCNCSCC CCOCOC=O CCOCOCC CCSCCC=O CCSCCCN CCSCCCO CCSCNC=O CNCCCS=O CNCCCSC CNCCOCO CNCCSCN COCCCS=O COCCCSC COCCNC=O COCCNCS COCOCCN CSCCCNC CSCNCC=O CSCNCCO O=CCNCS=O O=CNCCS=O O=COCOC=O O=SCCCNC O=SCCNCS O=SCNCCO OCOCCCS CCCCOCOC CCCNCCC=O CCCNCCCN CCCNCCOC CCCNCCS=O CCCNCCSC CCCOCOC=O CCCOCOCC CCCSCCC=O CCCSCCCO CCCSCNC=O CCNCCCS=O CCNCCCSC CCNCCOCO CCNCCSCN CCOCOCCN CCSCCCNC CCSCCCOC CCSCNCC=O CCSCNCCO CNCCOCOC CNCSCCC=O CNCSCCCO COCCNCS=O COCCNCSC COCOCCCS CSCCCOCO NCCOCOC=O NCCSCCC=O O=CCCNCC=O O=CCCNCCO O=CCCSCNC O=CCNCCCN O=CCNCCCS O=CNCCOCO O=CNCCSCN O=SCCCOCO OCCCSCNC OCCNCCCN OCCNCCCS OCOCCNCS;14 1 7 1 3 10 3 4 2 2 3 11 4 2 4 3 2 4 1 1 1 2 1 1 5 2 3 4 2 6 2 8 4 2 2 2 2 1 1 1 1 2 2 2 6 4 4 2 2 4 1 2 3 2 2 2 1 4 2 1 1 1 1 2 2 1 2 1 2 2 6 4 4 2 2 1 2 2 2 1 5 1 1 1 2 4 1 2 2 1 1 1 2 1 1 4 1 1 1 1 2 2 1 1 2 1 2 1 4 2 4 1 2 2 2 1 2 4 1 2 2 1 4 2 1 3 2 1 2 1 2 1 1 1 1 1 1 1 2 2 1 2 2 2 1 2 2 2 1 2 1 4 4 2 1 1 2 1 2 1 1 5 1 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1
|
|
|
5346
|
|
|
5347 $$$$
|
|
|
5348 Alemcinal
|
|
|
5349 NPC 12051113412D
|
|
|
5350
|
|
|
5351 49 52 0 0 0 0 999 V2000
|
|
|
5352 6.1744 -4.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5353 6.9993 -4.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5354 7.3975 -4.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5355 5.7477 -4.2429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5356 7.6059 -3.4182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5357 7.3892 -5.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5358 5.9559 -5.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5359 6.1542 -3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5360 6.9792 -3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5361 5.9375 -2.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5362 4.7058 -1.9741 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
5363 5.5297 -2.0162 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
5364 5.9739 -1.3260 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
5365 5.6025 -0.5941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
5366 4.7786 -0.5519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
5367 4.4417 0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5368 3.6207 0.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5369 3.4462 -0.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5370 2.6075 -2.1055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
5371 3.4325 -2.1113 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
5372 2.6176 -0.6815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
5373 2.1959 -1.3905 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
5374 3.6417 -2.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5375 4.5542 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5376 5.1959 -3.5334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5377 3.0292 0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5378 2.2000 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5379 3.0125 -2.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5380 6.7959 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5381 1.3959 -1.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5382 2.0167 -2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5383 4.1167 -0.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5384 5.3584 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5385 8.6250 -0.0209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5386 8.6450 -2.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5387 9.4699 -2.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5388 9.8708 -1.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5389 9.4551 -0.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5390 8.6301 -0.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5391 8.2209 -1.5633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5392 9.4208 -1.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5393 8.6125 -1.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5394 9.8625 -0.7209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5395 10.4459 -0.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5396 10.5750 -1.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5397 10.5709 -1.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5398 8.4292 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5399 3.0084 -3.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5400 4.2750 -1.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5401 3 6 1 0 0 0 0
|
|
|
5402 24 25 2 0 0 0 0
|
|
|
5403 1 4 1 0 0 0 0
|
|
|
5404 17 26 1 0 0 0 0
|
|
|
5405 1 7 1 0 0 0 0
|
|
|
5406 21 27 1 1 0 0 0
|
|
|
5407 12 13 1 0 0 0 0
|
|
|
5408 20 28 1 1 0 0 0
|
|
|
5409 13 14 1 0 0 0 0
|
|
|
5410 13 29 1 1 0 0 0
|
|
|
5411 14 15 1 0 0 0 0
|
|
|
5412 22 30 1 6 0 0 0
|
|
|
5413 15 16 1 0 0 0 0
|
|
|
5414 19 31 1 6 0 0 0
|
|
|
5415 2 3 1 0 0 0 0
|
|
|
5416 15 32 1 6 0 0 0
|
|
|
5417 4 8 1 0 0 0 0
|
|
|
5418 15 33 1 1 0 0 0
|
|
|
5419 3 9 1 0 0 0 0
|
|
|
5420 14 34 1 6 0 0 0
|
|
|
5421 35 36 1 0 0 0 0
|
|
|
5422 16 17 1 0 0 0 0
|
|
|
5423 17 18 2 0 0 0 0
|
|
|
5424 19 20 1 0 0 0 0
|
|
|
5425 8 9 1 0 0 0 0
|
|
|
5426 8 10 1 0 0 0 0
|
|
|
5427 35 40 1 0 0 0 0
|
|
|
5428 36 37 1 0 0 0 0
|
|
|
5429 37 38 1 0 0 0 0
|
|
|
5430 38 39 1 0 0 0 0
|
|
|
5431 39 40 1 0 0 0 0
|
|
|
5432 39 34 1 0 0 0 0
|
|
|
5433 11 12 1 0 0 0 0
|
|
|
5434 38 41 1 0 0 0 0
|
|
|
5435 19 22 1 0 0 0 0
|
|
|
5436 35 42 1 0 0 0 0
|
|
|
5437 18 21 1 0 0 0 0
|
|
|
5438 37 43 1 0 0 0 0
|
|
|
5439 21 22 1 0 0 0 0
|
|
|
5440 43 44 1 0 0 0 0
|
|
|
5441 3 5 1 0 0 0 0
|
|
|
5442 43 45 1 0 0 0 0
|
|
|
5443 20 23 1 0 0 0 0
|
|
|
5444 45 46 1 0 0 0 0
|
|
|
5445 12 10 1 6 0 0 0
|
|
|
5446 1 2 1 0 0 0 0
|
|
|
5447 5 47 1 0 0 0 0
|
|
|
5448 18 32 1 0 0 0 0
|
|
|
5449 11 24 1 0 0 0 0
|
|
|
5450 28 48 1 0 0 0 0
|
|
|
5451 23 24 1 0 0 0 0
|
|
|
5452 11 49 1 6 0 0 0
|
|
|
5453 M END
|
|
|
5454 > <Name>
|
|
|
5455 Alemcinal
|
|
|
5456
|
|
|
5457 > <MolecularFormula>
|
|
|
5458 C38H67NO10
|
|
|
5459
|
|
|
5460 > <MolecularWeight>
|
|
|
5461 697.94
|
|
|
5462
|
|
|
5463 > <ExactMass>
|
|
|
5464 697.4765
|
|
|
5465
|
|
|
5466 > <HeavyAtoms>
|
|
|
5467 49
|
|
|
5468
|
|
|
5469 > <Rings>
|
|
|
5470 4
|
|
|
5471
|
|
|
5472 > <AromaticRings>
|
|
|
5473 0
|
|
|
5474
|
|
|
5475 > <MolecularVolume>
|
|
|
5476 710.14
|
|
|
5477
|
|
|
5478 > <RotatableBonds>
|
|
|
5479 8
|
|
|
5480
|
|
|
5481 > <HydrogenBondDonors>
|
|
|
5482 2
|
|
|
5483
|
|
|
5484 > <HydrogenBondAcceptors>
|
|
|
5485 11
|
|
|
5486
|
|
|
5487 > <SLogP>
|
|
|
5488 8.92
|
|
|
5489
|
|
|
5490 > <SMR>
|
|
|
5491 192.05
|
|
|
5492
|
|
|
5493 > <TPSA>
|
|
|
5494 133.66
|
|
|
5495
|
|
|
5496 > <Fsp3Carbons>
|
|
|
5497 0.92
|
|
|
5498
|
|
|
5499 > <Sp3Carbons>
|
|
|
5500 35
|
|
|
5501
|
|
|
5502 > <MolecularComplexity>
|
|
|
5503 64
|
|
|
5504
|
|
|
5505 > <PathLengthFingerprints>
|
|
|
5506 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;189;NumericalValues;IDsAndValuesString;C N O C=C C=O CC CN CO C=CC C=CO CC=O CCC CCN CCO CNC COC O=CO OCO C=CCC C=COC CC=CC CC=CO CCC=O CCCC CCCN CCCO CCNC CCOC COC=O COCO NCCO OCCO C=CCCC C=CCCO C=COCC CC=CCC CC=COC CCC=CO CCCC=O CCCCC CCCCN CCCCO CCCNC CCCOC CCNCC CCOC=O CCOCC CCOCO CNCCO COCCO COCOC NCCCO O=CCCO OCCCO C=CCCCC C=CCCCO C=CCCOC C=COCCC C=COCCO CC=CCCC CC=CCCO CC=COCC CCC=CCC CCCC=CO CCCCC=O CCCCCC CCCCCO CCCCNC CCCCOC CCCNCC CCCOC=O CCCOCC CCCOCO CCNCCO CCOCCO CCOCOC CNCCCO COCCC=O COCCCN COCCCO COCCOC OCCCCO OCCOCO C=CCCCCC C=CCCCCO C=CCCCOC C=COCCCC C=COCCOC CC=CCCCC CC=CCCCO CC=CCCOC CC=COCCC CC=COCCO CCC=CCCC CCC=CCCO CCCC=COC CCCCC=CO CCCCCC=O CCCCCCC CCCCCCO CCCCCOC CCCCNCC CCCCOC=O CCCCOCC CCCCOCO CCCOCCC CCCOCCO CCCOCOC CCNCCCO CCOCCC=O CCOCCCN CCOCCCO CCOCCOC CCOCOCC CNCCCOC COCCCCO COCCCOC COCCOCO COCOCCO NCCCOCO O=CCCCCO O=CCCOCO O=COCCCO OCCCCCO OCCCOCO OCCOCCO C=CCCCCCC C=CCCCCCO C=CCCCCOC C=CCCCOCC C=CCCCOCO C=COCCCCC C=COCCCCO C=COCCOCC C=COCCOCO CC=CCCCCC CC=CCCCCO CC=CCCCOC CC=COCCCC CC=COCCOC CCC=CCCCC CCC=CCCCO CCC=CCCOC CCCC=CCCC CCCC=CCCO CCCCC=COC CCCCCC=CO CCCCCCC=O CCCCCCCC CCCCCCCO CCCCCCOC CCCCCOC=O CCCCCOCC CCCCCOCO CCCCOCCC CCCCOCCO CCCCOCOC CCCOCCC=O CCCOCCCN CCCOCCCO CCCOCCOC CCCOCOCC CCNCCCOC CCOCCCCO CCOCCCNC CCOCCCOC CCOCCOCC CCOCCOCO CCOCOCCO CNCCCOCO COCCCCC=O COCCCCCO COCCCCOC COCCCOCO COCCOCCO COCCOCOC COCOCCC=O COCOCCCN COCOCCCO NCCCOCCC NCCCOCCO O=CCCCCCO OCCCC=COC OCCCCCCO OCCCCCOC OCCCCOCC OCCCCOCO OCCCOCCC OCCCOCCO;38 1 10 1 1 31 3 16 3 1 1 32 3 26 3 7 1 2 3 1 2 2 2 26 2 30 6 22 1 4 1 3 3 1 2 5 1 1 1 24 1 21 4 24 2 2 13 8 2 4 2 3 1 7 3 1 1 1 1 4 2 4 2 1 2 12 17 2 15 2 3 29 10 1 6 8 6 1 3 12 1 2 1 3 1 1 2 1 5 1 1 2 2 5 1 2 1 1 9 7 16 1 1 22 4 18 8 10 3 1 4 13 2 8 6 2 5 1 1 1 1 1 1 4 4 1 2 1 1 1 1 1 1 1 1 4 2 1 3 2 4 2 2 2 2 1 1 2 3 4 9 2 22 5 29 4 4 1 4 8 3 20 3 2 8 9 1 1 2 2 1 5 1 4 1 1 1 1 4 1 2 1 1 1 3 1 2 7 2
|
|
|
5507
|
|
|
5508 $$$$
|
|
|
5509 Lobeline
|
|
|
5510 NPC 12051113412D
|
|
|
5511
|
|
|
5512 26 28 0 0 0 0 999 V2000
|
|
|
5513 -0.0172 0.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5514 -0.0018 0.0990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5515 -0.7085 -0.3268 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
5516 -1.4305 0.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5517 -2.1372 -0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5518 -2.1218 -1.1783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5519 -2.8592 0.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5520 -2.8746 0.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5521 -3.5967 1.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5522 -4.3033 0.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5523 -4.2879 0.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5524 -3.5659 -0.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5525 -0.6931 -1.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5526 0.0289 -1.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5527 0.7356 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5528 0.7202 -0.3001 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
5529 1.4268 0.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5530 2.1489 -0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5531 2.1643 -1.0983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5532 2.8556 0.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5533 3.5776 -0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5534 4.2842 0.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5535 4.2688 1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5536 3.5469 1.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5537 2.8402 0.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5538 -2.1526 0.4714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5539 1 2 1 0 0 0 0
|
|
|
5540 2 3 1 0 0 0 0
|
|
|
5541 3 4 1 6 0 0 0
|
|
|
5542 4 5 1 0 0 0 0
|
|
|
5543 5 6 1 6 0 0 0
|
|
|
5544 5 7 1 0 0 0 0
|
|
|
5545 7 8 1 0 0 0 0
|
|
|
5546 8 9 2 0 0 0 0
|
|
|
5547 9 10 1 0 0 0 0
|
|
|
5548 10 11 2 0 0 0 0
|
|
|
5549 11 12 1 0 0 0 0
|
|
|
5550 7 12 2 0 0 0 0
|
|
|
5551 3 13 1 0 0 0 0
|
|
|
5552 13 14 1 0 0 0 0
|
|
|
5553 14 15 1 0 0 0 0
|
|
|
5554 15 16 1 0 0 0 0
|
|
|
5555 2 16 1 0 0 0 0
|
|
|
5556 16 17 1 6 0 0 0
|
|
|
5557 17 18 1 0 0 0 0
|
|
|
5558 18 19 2 0 0 0 0
|
|
|
5559 18 20 1 0 0 0 0
|
|
|
5560 20 21 1 0 0 0 0
|
|
|
5561 21 22 2 0 0 0 0
|
|
|
5562 22 23 1 0 0 0 0
|
|
|
5563 23 24 2 0 0 0 0
|
|
|
5564 24 25 1 0 0 0 0
|
|
|
5565 20 25 2 0 0 0 0
|
|
|
5566 5 26 1 1 0 0 0
|
|
|
5567 M END
|
|
|
5568 > <Name>
|
|
|
5569 Lobeline
|
|
|
5570
|
|
|
5571 > <MolecularFormula>
|
|
|
5572 C22H27NO2
|
|
|
5573
|
|
|
5574 > <MolecularWeight>
|
|
|
5575 337.46
|
|
|
5576
|
|
|
5577 > <ExactMass>
|
|
|
5578 337.2042
|
|
|
5579
|
|
|
5580 > <HeavyAtoms>
|
|
|
5581 25
|
|
|
5582
|
|
|
5583 > <Rings>
|
|
|
5584 3
|
|
|
5585
|
|
|
5586 > <AromaticRings>
|
|
|
5587 2
|
|
|
5588
|
|
|
5589 > <MolecularVolume>
|
|
|
5590 340.38
|
|
|
5591
|
|
|
5592 > <RotatableBonds>
|
|
|
5593 6
|
|
|
5594
|
|
|
5595 > <HydrogenBondDonors>
|
|
|
5596 1
|
|
|
5597
|
|
|
5598 > <HydrogenBondAcceptors>
|
|
|
5599 3
|
|
|
5600
|
|
|
5601 > <SLogP>
|
|
|
5602 4.81
|
|
|
5603
|
|
|
5604 > <SMR>
|
|
|
5605 101.62
|
|
|
5606
|
|
|
5607 > <TPSA>
|
|
|
5608 40.54
|
|
|
5609
|
|
|
5610 > <Fsp3Carbons>
|
|
|
5611 0.41
|
|
|
5612
|
|
|
5613 > <Sp3Carbons>
|
|
|
5614 9
|
|
|
5615
|
|
|
5616 > <MolecularComplexity>
|
|
|
5617 52
|
|
|
5618
|
|
|
5619 > <PathLengthFingerprints>
|
|
|
5620 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;94;NumericalValues;IDsAndValuesString;C N O C:C C=O CC CN CO C:C:C C:CC CC=O CCC CCN CCO CNC C:C:C:C C:C:CC C:CC=O C:CCC C:CCO CCC=O CCCC CCCN CCCO CCNC C:C:C:C:C C:C:C:CC C:C:CC=O C:C:CCC C:C:CCO C:CCCC CCCC=O CCCCC CCCCN CCCCO CCCNC CCNCC NCCC=O NCCCO C:C:C:C:C:C C:C:C:C:CC C:C:C:CC=O C:C:C:CCC C:C:C:CCO C:C:CCCC C:CCCCC C:CCCCN CCCCC=O CCCCCC CCCCCN CCCCCO CCCCNC CCCNCC CNCCC=O CNCCCO C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:CC=O C:C:C:C:CCC C:C:C:C:CCO C:C:C:CCCC C:C:CCCCC C:C:CCCCN C:CCCCCC C:CCCCNC CCCCCC=O CCCCCCC CCCCCCN CCCCCCO CCCCCNC CCCCNCC CCCNCCC CCNCCC=O CCNCCCO C:C:C:C:C:CC=O C:C:C:C:C:CCC C:C:C:C:C:CCO C:C:C:C:CCCC C:C:C:CCCCC C:C:C:CCCCN C:C:CCCCCC C:C:CCCCNC C:CCCCCCC C:CCCCNCC CC:C:C:C:C:C:C CCCCCCC=O CCCCCCCC CCCCCCCN CCCCCCCO CCCCCCNC CCCCNCCC CCCNCCC=O CCCNCCCO CNCCCCCN;22 1 2 12 1 10 3 1 12 4 2 9 4 2 3 12 4 2 4 2 1 8 4 1 8 12 4 2 4 2 4 1 7 4 1 8 4 1 1 2 4 2 4 2 4 4 4 1 6 1 1 6 6 2 2 2 2 2 4 2 4 4 4 4 8 1 5 2 1 2 4 3 2 2 1 2 1 4 4 4 4 8 4 8 2 1 4 2 1 4 4 2 2 1
|
|
|
5621
|
|
|
5622 $$$$
|
|
|
5623 Loracarbef
|
|
|
5624 NPC 12051113412D
|
|
|
5625
|
|
|
5626 25 27 0 0 0 0 999 V2000
|
|
|
5627 2.2718 0.7769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5628 2.2718 1.5557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
5629 1.4280 0.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5630 3.0267 0.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5631 1.4280 1.5557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
5632 2.9891 1.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5633 0.8780 0.1825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5634 3.7065 0.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5635 3.0267 -0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5636 0.7346 1.9998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5637 3.7065 1.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5638 4.4443 0.3464 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5639 2.3435 -0.8936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5640 3.7304 -0.8936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5641 0.0376 1.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5642 -0.6899 1.9998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
5643 0.0376 0.7906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5644 -1.4107 1.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5645 -0.6899 2.8367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5646 -2.1383 1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5647 -1.4107 0.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5648 -2.8556 1.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5649 -2.1247 0.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5650 -2.8556 0.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5651 2.2718 2.3807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5652 1 2 1 0 0 0 0
|
|
|
5653 1 3 1 0 0 0 0
|
|
|
5654 1 4 1 0 0 0 0
|
|
|
5655 2 5 1 0 0 0 0
|
|
|
5656 2 6 1 0 0 0 0
|
|
|
5657 3 7 2 0 0 0 0
|
|
|
5658 4 8 2 0 0 0 0
|
|
|
5659 4 9 1 0 0 0 0
|
|
|
5660 5 10 1 1 0 0 0
|
|
|
5661 6 11 1 0 0 0 0
|
|
|
5662 8 12 1 0 0 0 0
|
|
|
5663 9 13 1 0 0 0 0
|
|
|
5664 9 14 2 0 0 0 0
|
|
|
5665 10 15 1 0 0 0 0
|
|
|
5666 15 16 1 0 0 0 0
|
|
|
5667 15 17 2 0 0 0 0
|
|
|
5668 16 18 1 0 0 0 0
|
|
|
5669 16 19 1 1 0 0 0
|
|
|
5670 18 20 1 0 0 0 0
|
|
|
5671 18 21 2 0 0 0 0
|
|
|
5672 20 22 2 0 0 0 0
|
|
|
5673 21 23 1 0 0 0 0
|
|
|
5674 22 24 1 0 0 0 0
|
|
|
5675 3 5 1 0 0 0 0
|
|
|
5676 8 11 1 0 0 0 0
|
|
|
5677 23 24 2 0 0 0 0
|
|
|
5678 2 25 1 6 0 0 0
|
|
|
5679 M END
|
|
|
5680 > <Name>
|
|
|
5681 Loracarbef
|
|
|
5682
|
|
|
5683 > <MolecularFormula>
|
|
|
5684 C16H16ClN3O4
|
|
|
5685
|
|
|
5686 > <MolecularWeight>
|
|
|
5687 349.77
|
|
|
5688
|
|
|
5689 > <ExactMass>
|
|
|
5690 349.0829
|
|
|
5691
|
|
|
5692 > <HeavyAtoms>
|
|
|
5693 24
|
|
|
5694
|
|
|
5695 > <Rings>
|
|
|
5696 3
|
|
|
5697
|
|
|
5698 > <AromaticRings>
|
|
|
5699 1
|
|
|
5700
|
|
|
5701 > <MolecularVolume>
|
|
|
5702 302.27
|
|
|
5703
|
|
|
5704 > <RotatableBonds>
|
|
|
5705 4
|
|
|
5706
|
|
|
5707 > <HydrogenBondDonors>
|
|
|
5708 3
|
|
|
5709
|
|
|
5710 > <HydrogenBondAcceptors>
|
|
|
5711 7
|
|
|
5712
|
|
|
5713 > <SLogP>
|
|
|
5714 1.28
|
|
|
5715
|
|
|
5716 > <SMR>
|
|
|
5717 86.71
|
|
|
5718
|
|
|
5719 > <TPSA>
|
|
|
5720 112.73
|
|
|
5721
|
|
|
5722 > <Fsp3Carbons>
|
|
|
5723 0.31
|
|
|
5724
|
|
|
5725 > <Sp3Carbons>
|
|
|
5726 5
|
|
|
5727
|
|
|
5728 > <MolecularComplexity>
|
|
|
5729 57
|
|
|
5730
|
|
|
5731 > <PathLengthFingerprints>
|
|
|
5732 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;217;NumericalValues;IDsAndValuesString;C Cl N O C:C C=C C=O CC CCl CN CO C:C:C C:CC C=CC C=CCl C=CN CC=O CCC CCCl CCN CCO CNC NC=O O=CO C:C:C:C C:C:CC C:CCC C:CCN C=CC=O C=CCC C=CCO C=CNC CC=CC CC=CCl CC=CN CCC=O CCCC CCCCl CCCN CCNC CNC=O ClC=CN NCC=O NCCN NCCO C:C:C:C:C C:C:C:CC C:C:CCC C:C:CCN C:CCC=O C:CCCN C=CCCC C=CNC=O C=CNCC CC=CC=O CC=CCC CC=CCO CC=CNC CCC=CN CCCC=O CCCCC CCCCCl CCCCN CCCNC CCNC=O CCNCC CNC=CCl CNCC=O CNCCN CNCCO ClC=CC=O ClC=CCO NCCC=O C:C:C:C:C:C C:C:C:C:CC C:C:C:CCC C:C:C:CCN C:C:CCC=O C:C:CCCN C:CCCNC C=CCCCC C=CNCCC C=CNCCN CC=CCCC CC=CNC=O CC=CNCC CCC=CC=O CCC=CCO CCC=CNC CCCC=CN CCCCC=O CCCCCC CCCCCCl CCCCCN CCCCNC CCCNC=O CCCNCC CCNC=CCl CCNCC=O CCNCCN CCNCCO CNCCC=O CNCCCN CNCCNC ClC=CNC=O ClCCCCN NCCNC=O NCCNCC O=CCCNC O=CCNC=O O=CNCCO C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:CCC C:C:C:C:CCN C:C:C:CCC=O C:C:C:CCCN C:C:CCCNC C:CCCNCC C=CCCCCC C=CCCCCN C=CCCCNC C=CNCCC=O C=CNCCCC C=CNCCCN C=CNCCNC CC=CCCCC CC=CCCCN CC=CNCCC CC=CNCCN CCC=CNC=O CCC=CNCC CCCC=CC=O CCCC=CCO CCCC=CNC CCCCC=CN CCCCCC=O CCCCCCCl CCCCCCN CCCCCNC CCCCNC=O CCCCNCC CCCNC=CCl CCCNCC=O CCCNCCC CCCNCCN CCCNCCO CCNCCC=O CCNCCCN CCNCCNC CNCCCCCl CNCCNC=O CNCCNCC ClC=CNCCN ClCCCCCN NCCNCC=O NCCNCCN NCCNCCO C:C:C:C:C:CCC C:C:C:C:C:CCN C:C:C:C:CCC=O C:C:C:C:CCCN C:C:C:CCCNC C:C:CCCNCC C:CCCNCC=O C:CCCNCCC C:CCCNCCN C=CCCCCC=O C=CCCCCNC C=CNCCNC=O C=CNCCNCC CC:C:C:C:C:C:C CC=CCCCCC CC=CCCCCN CC=CCCCNC CC=CNCCC=O CC=CNCCCN CC=CNCCNC CCC=CNCCN CCCC=CNC=O CCCCC=CC=O CCCCC=CCO CCCCC=CNC CCCCCC=CN CCCCCCNC CCCCCNC=O CCCCCNCC CCCCNC=CCl CCCCNCC=O CCCCNCCC CCCCNCCN CCCCNCCO CCCNCCNC CCNCCCCCl CCNCCNC=O CCNCCNCC CNC=CCCCN CNCCCCCCl CNCCNC=CCl CNCCNCC=O CNCCNCCN CNCCNCCO ClC=CNCCC=O ClC=CNCCCC ClC=CNCCCN ClCCCCCC=O ClCCCCCCN ClCCCCNC=O NC=CCCCCN NCCCC=CC=O NCCCC=CCO O=CCCNCC=O O=CCCNCCO O=CCNCCCN O=CNCCNC=O O=CNCCNCC OCCNCCCN;16 1 3 4 6 1 3 8 1 6 1 6 2 2 1 1 3 5 1 9 1 4 2 1 6 2 2 2 1 1 1 2 1 1 1 2 3 1 4 9 3 1 3 3 1 6 2 2 2 2 2 1 1 3 1 1 1 2 1 1 2 1 3 6 4 5 2 3 6 2 1 1 1 1 2 2 2 2 2 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 4 2 5 3 4 7 3 1 1 3 1 1 3 1 1 2 1 1 1 2 2 2 2 2 4 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 3 2 2 1 3 1 4 2 1 1 6 2 4 1 2 1 3 2 2 1 1 2 2 2 4 2 2 4 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 4 1 4 4 1 1 2 2 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
|
5733
|
|
|
5734 $$$$
|
|
|
5735 Clobetasone
|
|
|
5736 NPC 12051113412D
|
|
|
5737
|
|
|
5738 30 33 0 0 0 0 999 V2000
|
|
|
5739 2.8945 -5.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5740 2.8945 -6.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5741 3.6074 -6.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5742 3.6074 -5.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5743 4.3200 -5.5349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
5744 4.3210 -6.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5745 5.0329 -6.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5746 5.7482 -6.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5747 5.0308 -5.1187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
5748 5.7429 -5.5353 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
5749 5.7507 -3.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5750 5.0316 -4.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5751 6.4626 -4.3048 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
5752 6.4520 -5.1257 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
5753 7.7265 -4.7297 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
5754 7.2505 -4.0562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
5755 2.1773 -6.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5756 4.3126 -3.8790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5757 7.2460 -3.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5758 7.9591 -2.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5759 6.5285 -2.8139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5760 7.9632 -3.6607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5761 5.0259 -5.9434 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5762 6.4440 -5.9476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5763 8.5519 -4.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5764 6.4565 -3.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5765 5.7350 -4.7089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5766 4.3126 -4.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5767 7.9549 -1.9840 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5768 7.2333 -5.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5769 5 4 1 0 0 0 0
|
|
|
5770 5 6 1 0 0 0 0
|
|
|
5771 1 2 1 0 0 0 0
|
|
|
5772 2 17 2 0 0 0 0
|
|
|
5773 12 18 2 0 0 0 0
|
|
|
5774 5 9 1 0 0 0 0
|
|
|
5775 16 19 1 1 0 0 0
|
|
|
5776 6 7 1 0 0 0 0
|
|
|
5777 19 20 1 0 0 0 0
|
|
|
5778 7 8 1 0 0 0 0
|
|
|
5779 19 21 2 0 0 0 0
|
|
|
5780 8 10 1 0 0 0 0
|
|
|
5781 16 22 1 6 0 0 0
|
|
|
5782 9 10 1 0 0 0 0
|
|
|
5783 9 23 1 6 0 0 0
|
|
|
5784 14 24 1 6 0 0 0
|
|
|
5785 15 25 1 1 0 0 0
|
|
|
5786 1 4 2 0 0 0 0
|
|
|
5787 13 26 1 1 0 0 0
|
|
|
5788 2 3 1 0 0 0 0
|
|
|
5789 10 27 1 1 0 0 0
|
|
|
5790 9 12 1 0 0 0 0
|
|
|
5791 5 28 1 1 0 0 0
|
|
|
5792 10 14 1 0 0 0 0
|
|
|
5793 20 29 1 0 0 0 0
|
|
|
5794 13 11 1 0 0 0 0
|
|
|
5795 11 12 1 0 0 0 0
|
|
|
5796 3 6 2 0 0 0 0
|
|
|
5797 14 30 1 0 0 0 0
|
|
|
5798 13 14 1 0 0 0 0
|
|
|
5799 16 13 1 0 0 0 0
|
|
|
5800 30 15 1 0 0 0 0
|
|
|
5801 16 15 1 0 0 0 0
|
|
|
5802 M END
|
|
|
5803 > <Name>
|
|
|
5804 Clobetasone
|
|
|
5805
|
|
|
5806 > <MolecularFormula>
|
|
|
5807 C22H26ClFO4
|
|
|
5808
|
|
|
5809 > <MolecularWeight>
|
|
|
5810 408.89
|
|
|
5811
|
|
|
5812 > <ExactMass>
|
|
|
5813 408.1504
|
|
|
5814
|
|
|
5815 > <HeavyAtoms>
|
|
|
5816 28
|
|
|
5817
|
|
|
5818 > <Rings>
|
|
|
5819 4
|
|
|
5820
|
|
|
5821 > <AromaticRings>
|
|
|
5822 0
|
|
|
5823
|
|
|
5824 > <MolecularVolume>
|
|
|
5825 382.96
|
|
|
5826
|
|
|
5827 > <RotatableBonds>
|
|
|
5828 2
|
|
|
5829
|
|
|
5830 > <HydrogenBondDonors>
|
|
|
5831 1
|
|
|
5832
|
|
|
5833 > <HydrogenBondAcceptors>
|
|
|
5834 4
|
|
|
5835
|
|
|
5836 > <SLogP>
|
|
|
5837 4.21
|
|
|
5838
|
|
|
5839 > <SMR>
|
|
|
5840 104.09
|
|
|
5841
|
|
|
5842 > <TPSA>
|
|
|
5843 71.44
|
|
|
5844
|
|
|
5845 > <Fsp3Carbons>
|
|
|
5846 0.68
|
|
|
5847
|
|
|
5848 > <Sp3Carbons>
|
|
|
5849 15
|
|
|
5850
|
|
|
5851 > <MolecularComplexity>
|
|
|
5852 47
|
|
|
5853
|
|
|
5854 > <PathLengthFingerprints>
|
|
|
5855 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;93;NumericalValues;IDsAndValuesString;C Cl F O C=C C=O CC CCl CF CO C=CC CC=O CCC CCCl CCF CCO C=CC=O C=CCC CC=CC CCC=O CCCC CCCCl CCCF CCCO ClCC=O FCC=O O=CCO C=CCC=C C=CCCC C=CCCF CC=CC=O CC=CCC CCCC=O CCCCC CCCCCl CCCCF CCCCO ClCCCO C=CCC=CC C=CCCC=O C=CCCCC CC=CCCC CC=CCCF CCC=CC=O CCC=CCC CCCCC=O CCCCCC CCCCCCl CCCCCF CCCCCO O=CCCCO C=CCC=CC=O C=CCC=CCC C=CCCCCC C=CCCCCF CC=CCCC=O CC=CCCCC CCC=CCCC CCC=CCCF CCCC=CC=O CCCCCC=O CCCCCCC CCCCCCCl CCCCCCF CCCCCCO FCCC=CC=O FCCCCCO O=CCCCC=O OCCCCCC C=CCC=CCCC C=CCC=CCCF C=CCCCCC=O C=CCCCCCC CC=CCC=CCC CC=CCCCCC CC=CCCCCF CCC=CCC=CC CCC=CCCC=O CCC=CCCCC CCCCC=CC=O CCCCCCC=O CCCCCCCC CCCCCCCCl CCCCCCCF CCCCCCCO ClCCCCCC=O FCCCCCC=O FCCCCCCC FCCCCCCO O=CC=CCC=CC O=CC=CCCC=O O=CCCCCCC O=CCCCCCO;22 1 1 4 2 3 23 1 1 1 5 6 35 1 3 3 2 9 3 5 49 1 6 6 1 1 1 2 6 2 3 10 13 64 2 5 4 1 2 2 9 6 2 7 5 12 70 5 9 5 1 1 4 12 1 2 9 6 2 6 16 93 4 9 10 2 2 1 1 3 1 1 24 3 12 1 2 2 9 9 14 111 5 11 13 1 3 3 1 1 2 7 1
|
|
|
5856
|
|
|
5857 $$$$
|
|
|
5858 Estradiol cypionate
|
|
|
5859 NPC 12051113412D
|
|
|
5860
|
|
|
5861 32 36 0 0 0 0 999 V2000
|
|
|
5862 0.1753 -1.1170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
5863 -0.5430 -1.5329 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
5864 0.1753 -0.2956 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
5865 0.9658 -1.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5866 -1.2511 -1.1170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
5867 -0.5430 -2.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5868 0.9658 -0.0378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
5869 -0.5430 0.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5870 0.1272 0.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5871 1.4539 -0.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5872 -1.9694 -1.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5873 -1.2511 -0.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5874 -1.2511 -2.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5875 1.0311 0.7080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5876 -1.9694 -2.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5877 -2.6843 -1.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5878 1.7838 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5879 -2.6843 -2.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5880 -3.4129 -1.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5881 1.7666 1.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5882 2.5606 0.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5883 -3.4129 -2.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5884 2.4678 2.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5885 -4.1279 -2.7771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5886 2.4506 3.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5887 3.1036 3.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5888 1.7735 3.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5889 2.8321 4.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5890 2.0106 4.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5891 0.1684 -1.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5892 -0.5499 -0.7011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5893 -1.2580 -1.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5894 1 2 1 0 0 0 0
|
|
|
5895 1 3 1 0 0 0 0
|
|
|
5896 1 4 1 0 0 0 0
|
|
|
5897 2 5 1 0 0 0 0
|
|
|
5898 2 6 1 0 0 0 0
|
|
|
5899 3 7 1 0 0 0 0
|
|
|
5900 3 8 1 0 0 0 0
|
|
|
5901 3 9 1 1 0 0 0
|
|
|
5902 4 10 1 0 0 0 0
|
|
|
5903 5 11 1 0 0 0 0
|
|
|
5904 5 12 1 0 0 0 0
|
|
|
5905 6 13 1 0 0 0 0
|
|
|
5906 7 14 1 1 0 0 0
|
|
|
5907 11 15 2 0 0 0 0
|
|
|
5908 11 16 1 0 0 0 0
|
|
|
5909 14 17 1 0 0 0 0
|
|
|
5910 15 18 1 0 0 0 0
|
|
|
5911 16 19 2 0 0 0 0
|
|
|
5912 17 20 1 0 0 0 0
|
|
|
5913 17 21 2 0 0 0 0
|
|
|
5914 18 22 2 0 0 0 0
|
|
|
5915 20 23 1 0 0 0 0
|
|
|
5916 22 24 1 0 0 0 0
|
|
|
5917 23 25 1 0 0 0 0
|
|
|
5918 25 26 1 0 0 0 0
|
|
|
5919 25 27 1 0 0 0 0
|
|
|
5920 26 28 1 0 0 0 0
|
|
|
5921 27 29 1 0 0 0 0
|
|
|
5922 7 10 1 0 0 0 0
|
|
|
5923 8 12 1 0 0 0 0
|
|
|
5924 13 15 1 0 0 0 0
|
|
|
5925 19 22 1 0 0 0 0
|
|
|
5926 28 29 1 0 0 0 0
|
|
|
5927 1 30 1 6 0 0 0
|
|
|
5928 2 31 1 1 0 0 0
|
|
|
5929 5 32 1 6 0 0 0
|
|
|
5930 M END
|
|
|
5931 > <Name>
|
|
|
5932 Estradiol cypionate
|
|
|
5933
|
|
|
5934 > <MolecularFormula>
|
|
|
5935 C26H36O3
|
|
|
5936
|
|
|
5937 > <MolecularWeight>
|
|
|
5938 396.56
|
|
|
5939
|
|
|
5940 > <ExactMass>
|
|
|
5941 396.2664
|
|
|
5942
|
|
|
5943 > <HeavyAtoms>
|
|
|
5944 29
|
|
|
5945
|
|
|
5946 > <Rings>
|
|
|
5947 5
|
|
|
5948
|
|
|
5949 > <AromaticRings>
|
|
|
5950 1
|
|
|
5951
|
|
|
5952 > <MolecularVolume>
|
|
|
5953 401.47
|
|
|
5954
|
|
|
5955 > <RotatableBonds>
|
|
|
5956 5
|
|
|
5957
|
|
|
5958 > <HydrogenBondDonors>
|
|
|
5959 1
|
|
|
5960
|
|
|
5961 > <HydrogenBondAcceptors>
|
|
|
5962 3
|
|
|
5963
|
|
|
5964 > <SLogP>
|
|
|
5965 6.42
|
|
|
5966
|
|
|
5967 > <SMR>
|
|
|
5968 114.31
|
|
|
5969
|
|
|
5970 > <TPSA>
|
|
|
5971 46.53
|
|
|
5972
|
|
|
5973 > <Fsp3Carbons>
|
|
|
5974 0.73
|
|
|
5975
|
|
|
5976 > <Sp3Carbons>
|
|
|
5977 19
|
|
|
5978
|
|
|
5979 > <MolecularComplexity>
|
|
|
5980 42
|
|
|
5981
|
|
|
5982 > <PathLengthFingerprints>
|
|
|
5983 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;97;NumericalValues;IDsAndValuesString;C O C:C C=O CC CO C:C:C C:CC C:CO CC=O CCC CCO COC O=CO C:C:C:C C:C:CC C:C:CO C:CCC CC:CC CCC=O CCCC CCCO CCOC COC=O C:C:C:C:C C:C:C:CC C:C:C:CO C:C:CCC C:CCCC CC:C:CO CC:CCC CCCC=O CCCCC CCCCO CCCOC CCOC=O CCOCC C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CO C:C:C:CCC C:C:CCCC C:CCCCC CC:C:C:CO CC:CCCC CCC:C:CO CCC:CCC CCCCC=O CCCCCC CCCCCO CCCCOC CCCOC=O CCCOCC C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CO C:C:C:C:CCC C:C:C:CCCC C:C:CCCCC C:CCCCCC CC:C:C:C:CO CC:CCCCC CCC:C:C:CO CCC:CCCC CCCC:C:CO CCCCCC=O CCCCCCC CCCCCCO CCCCCOC CCCCOC=O CCCCOCC CCCOCCC OCCCCCC C:C:C:C:C:CCC C:C:C:C:CCCC C:C:C:CCCCC C:C:CCCCCC C:CCCCCC:C C:CCCCCCC C:CCCCCCO CC:C:C:C:C:C:C CC:C:C:C:C:CC CC:CCCCCC CCC:C:C:C:CO CCC:CCCCC CCCC:C:C:CO CCCC:CCCC CCCCC:C:CO CCCCCCC=O CCCCCCCC CCCCCCCO CCCCCCOC CCCCCOC=O CCCCCOCC CCCCOCCC COCCCCCC OC:C:C:C:C:C:C;26 3 6 1 23 3 6 4 2 1 31 3 1 1 6 4 2 6 1 1 40 5 3 1 6 4 2 6 8 1 3 1 42 5 5 2 2 1 4 2 6 8 10 2 3 1 1 2 42 7 5 4 6 1 2 1 6 8 11 21 1 4 4 2 1 2 39 10 7 4 6 4 2 3 8 11 23 1 19 4 2 1 9 1 3 6 2 2 2 37 9 11 5 9 8 1 1
|
|
|
5984
|
|
|
5985 $$$$
|
|
|
5986 Cilobamine
|
|
|
5987 NPC 12051113412D
|
|
|
5988
|
|
|
5989 21 23 0 0 0 0 999 V2000
|
|
|
5990 3.2270 -4.5203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
5991 3.9637 -4.3482 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
5992 2.4150 -4.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5993 2.7537 -3.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5994 3.2392 -5.3522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5995 4.3216 -3.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5996 4.6854 -5.1760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5997 1.8748 -4.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5998 2.1387 -5.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
5999 3.5719 -4.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6000 3.0639 -3.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6001 3.5372 -3.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6002 3.8672 -2.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6003 5.4540 -4.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6004 1.0618 -4.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6005 1.3258 -5.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6006 5.5922 -4.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6007 6.1037 -5.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6008 0.7865 -4.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6009 0.5130 -3.5830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6010 -0.0168 -5.1447 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6011 1 5 1 6 0 0 0
|
|
|
6012 2 6 1 0 0 0 0
|
|
|
6013 2 7 1 6 0 0 0
|
|
|
6014 3 8 2 0 0 0 0
|
|
|
6015 3 9 1 0 0 0 0
|
|
|
6016 4 10 1 0 0 0 0
|
|
|
6017 4 11 1 0 0 0 0
|
|
|
6018 6 12 1 0 0 0 0
|
|
|
6019 6 13 1 0 0 0 0
|
|
|
6020 7 14 1 0 0 0 0
|
|
|
6021 8 15 1 0 0 0 0
|
|
|
6022 9 16 2 0 0 0 0
|
|
|
6023 14 17 1 0 0 0 0
|
|
|
6024 14 18 1 0 0 0 0
|
|
|
6025 15 19 2 0 0 0 0
|
|
|
6026 15 20 1 0 0 0 0
|
|
|
6027 19 21 1 0 0 0 0
|
|
|
6028 10 12 1 0 0 0 0
|
|
|
6029 11 13 1 0 0 0 0
|
|
|
6030 16 19 1 0 0 0 0
|
|
|
6031 1 2 1 0 0 0 0
|
|
|
6032 1 3 1 0 0 0 0
|
|
|
6033 1 4 1 0 0 0 0
|
|
|
6034 M END
|
|
|
6035 > <Name>
|
|
|
6036 Cilobamine
|
|
|
6037
|
|
|
6038 > <MolecularFormula>
|
|
|
6039 C17H23Cl2NO
|
|
|
6040
|
|
|
6041 > <MolecularWeight>
|
|
|
6042 328.28
|
|
|
6043
|
|
|
6044 > <ExactMass>
|
|
|
6045 327.1157
|
|
|
6046
|
|
|
6047 > <HeavyAtoms>
|
|
|
6048 21
|
|
|
6049
|
|
|
6050 > <Rings>
|
|
|
6051 4
|
|
|
6052
|
|
|
6053 > <AromaticRings>
|
|
|
6054 1
|
|
|
6055
|
|
|
6056 > <MolecularVolume>
|
|
|
6057 293.17
|
|
|
6058
|
|
|
6059 > <RotatableBonds>
|
|
|
6060 3
|
|
|
6061
|
|
|
6062 > <HydrogenBondDonors>
|
|
|
6063 2
|
|
|
6064
|
|
|
6065 > <HydrogenBondAcceptors>
|
|
|
6066 2
|
|
|
6067
|
|
|
6068 > <SLogP>
|
|
|
6069 4.94
|
|
|
6070
|
|
|
6071 > <SMR>
|
|
|
6072 88.89
|
|
|
6073
|
|
|
6074 > <TPSA>
|
|
|
6075 32.26
|
|
|
6076
|
|
|
6077 > <Fsp3Carbons>
|
|
|
6078 0.65
|
|
|
6079
|
|
|
6080 > <Sp3Carbons>
|
|
|
6081 11
|
|
|
6082
|
|
|
6083 > <MolecularComplexity>
|
|
|
6084 53
|
|
|
6085
|
|
|
6086 > <PathLengthFingerprints>
|
|
|
6087 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;105;NumericalValues;IDsAndValuesString;C Cl N O C:C CC CCl CN CO C:C:C C:CC C:CCl CCC CCN CCO CNC C:C:C:C C:C:CC C:C:CCl C:CCC C:CCO CCCC CCCN CCCO CCNC ClC:CCl NCCO C:C:C:C:C C:C:C:CC C:C:C:CCl C:C:CCC C:C:CCO C:CCCC C:CCCN CC:C:CCl CCCCC CCCCN CCCCO CCCNC CCNCC CNCCO C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CCl C:C:C:CCC C:C:C:CCO C:C:CCCC C:C:CCCN C:CCCCC C:CCCNC CC:C:C:CCl CCC:C:CCl CCCCCC CCCCCN CCCCCO CCCCNC CCCNCC CCNCCO ClC:C:CCO C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CCl C:C:C:C:CCC C:C:C:C:CCO C:C:C:CCCC C:C:C:CCCN C:C:CCCCC C:C:CCCNC C:CCCCCC C:CCCNCC CC:C:C:C:CCl CCC:C:C:CCl CCCC:C:CCl CCCCCCC CCCCCCN CCCCCCO CCCCCNC CCCCNCC ClC:C:C:CCO ClC:C:CCCN C:C:C:C:C:CCC C:C:C:C:C:CCO C:C:C:C:CCCC C:C:C:C:CCCN C:C:C:CCCCC C:C:C:CCCNC C:C:CCCCCC C:C:CCCNCC C:CCCCCCC CC:C:C:C:C:C:C CCC:C:C:C:CCl CCCC:C:C:CCl CCCCC:C:CCl CCCCCCCC CCCCCCCN CCCCCCNC CCCCCNCC CNCCC:C:CCl ClC:C:C:C:C:C:C ClC:C:C:C:C:CCl ClC:C:C:C:CCO ClC:C:C:CCCN NCCCCCCC NCCCCCCO OCCCCCCC;17 2 1 1 6 12 2 2 1 6 2 4 15 4 3 1 6 2 4 4 2 18 4 3 4 1 1 6 2 4 4 2 6 2 1 22 4 4 4 4 1 1 2 4 4 2 6 2 8 2 2 2 13 4 4 4 8 2 1 1 1 2 4 2 6 2 8 2 8 4 1 4 3 13 4 4 4 8 2 1 2 1 6 2 8 2 8 4 8 1 2 6 4 12 4 4 8 1 2 1 1 2 3 2 5
|
|
|
6088
|
|
|
6089 $$$$
|
|
|
6090 Sitagliptin
|
|
|
6091 NPC 12051113412D
|
|
|
6092
|
|
|
6093 28 30 0 0 1 0 999 V2000
|
|
|
6094 -0.9659 1.3797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6095 -1.0663 0.5609 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
6096 -0.4073 0.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6097 0.3521 0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6098 0.4524 1.2059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6099 1.0110 -0.1093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6100 0.9107 -0.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6101 1.5696 -1.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6102 2.3290 -1.1021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6103 2.4294 -0.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6104 1.7704 0.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6105 3.2392 -0.1256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6106 3.6393 -0.8471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6107 3.0768 -1.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6108 3.2344 -2.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6109 4.0442 -2.1028 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6110 2.4245 -2.4180 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6111 3.3919 -3.0702 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6112 -1.8256 0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6113 -2.4846 0.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6114 -2.3842 1.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6115 -3.0432 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6116 -2.9428 2.8688 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6117 -3.8025 1.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6118 -4.4615 2.2238 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6119 -3.9029 0.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6120 -3.2439 0.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6121 -3.3443 -0.4067 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6122 2 1 1 1 0 0 0
|
|
|
6123 2 3 1 0 0 0 0
|
|
|
6124 3 4 1 0 0 0 0
|
|
|
6125 4 5 2 0 0 0 0
|
|
|
6126 4 6 1 0 0 0 0
|
|
|
6127 6 7 1 0 0 0 0
|
|
|
6128 7 8 1 0 0 0 0
|
|
|
6129 8 9 1 0 0 0 0
|
|
|
6130 9 10 1 0 0 0 0
|
|
|
6131 10 11 1 0 0 0 0
|
|
|
6132 6 11 1 0 0 0 0
|
|
|
6133 10 12 2 0 0 0 0
|
|
|
6134 12 13 1 0 0 0 0
|
|
|
6135 13 14 2 0 0 0 0
|
|
|
6136 9 14 1 0 0 0 0
|
|
|
6137 14 15 1 0 0 0 0
|
|
|
6138 15 16 1 0 0 0 0
|
|
|
6139 15 17 1 0 0 0 0
|
|
|
6140 15 18 1 0 0 0 0
|
|
|
6141 2 19 1 0 0 0 0
|
|
|
6142 19 20 1 0 0 0 0
|
|
|
6143 20 21 1 0 0 0 0
|
|
|
6144 21 22 2 0 0 0 0
|
|
|
6145 22 23 1 0 0 0 0
|
|
|
6146 22 24 1 0 0 0 0
|
|
|
6147 24 25 1 0 0 0 0
|
|
|
6148 24 26 2 0 0 0 0
|
|
|
6149 26 27 1 0 0 0 0
|
|
|
6150 20 27 2 0 0 0 0
|
|
|
6151 27 28 1 0 0 0 0
|
|
|
6152 M END
|
|
|
6153 > <Name>
|
|
|
6154 Sitagliptin
|
|
|
6155
|
|
|
6156 > <MolecularFormula>
|
|
|
6157 C16H15F6N5O
|
|
|
6158
|
|
|
6159 > <MolecularWeight>
|
|
|
6160 407.31
|
|
|
6161
|
|
|
6162 > <ExactMass>
|
|
|
6163 407.1181
|
|
|
6164
|
|
|
6165 > <HeavyAtoms>
|
|
|
6166 28
|
|
|
6167
|
|
|
6168 > <Rings>
|
|
|
6169 3
|
|
|
6170
|
|
|
6171 > <AromaticRings>
|
|
|
6172 2
|
|
|
6173
|
|
|
6174 > <MolecularVolume>
|
|
|
6175 310.85
|
|
|
6176
|
|
|
6177 > <RotatableBonds>
|
|
|
6178 5
|
|
|
6179
|
|
|
6180 > <HydrogenBondDonors>
|
|
|
6181 1
|
|
|
6182
|
|
|
6183 > <HydrogenBondAcceptors>
|
|
|
6184 6
|
|
|
6185
|
|
|
6186 > <SLogP>
|
|
|
6187 2.59
|
|
|
6188
|
|
|
6189 > <SMR>
|
|
|
6190 84.06
|
|
|
6191
|
|
|
6192 > <TPSA>
|
|
|
6193 77.04
|
|
|
6194
|
|
|
6195 > <Fsp3Carbons>
|
|
|
6196 0.44
|
|
|
6197
|
|
|
6198 > <Sp3Carbons>
|
|
|
6199 7
|
|
|
6200
|
|
|
6201 > <MolecularComplexity>
|
|
|
6202 67
|
|
|
6203
|
|
|
6204 > <PathLengthFingerprints>
|
|
|
6205 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;223;NumericalValues;IDsAndValuesString;C F N O C:C C:N C=O CC CF CN N:N C:C:C C:CC C:CF C:N:C C:N:N C:NC CC:N CC=O CCC CCF CCN CNC FCF N:C:N NC=O C:C:C:C C:C:CC C:C:CF C:CCC C:N:C:N C:N:CC C:N:N:C C:NCC CC:CF CC:N:N CC:NC CCC=O CCCC CCCN CCNC CN:C:N CNC=O FC:CF FCC:N N:C:N:N N:CCN NCCN C:C:C:C:C C:C:C:CC C:C:C:CF C:C:CCC C:CCCC C:CCCN C:N:CCF C:N:CCN C:N:N:C:N C:N:N:CC C:NCCN CC:C:CF CC:N:C:N CC:N:CC CC:NCC CCC:CF CCCC=O CCCCC CCCCN CCCNC CCN:C:N CCNC=O CCNCC CN:C:N:N CN:CCF CN:CCN CNCC:N CNCCN FC:C:CF FCC:N:N N:N:CCN NCCC=O NCCCN C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CF C:C:C:CCC C:C:CCCC C:C:CCCN C:CCCCC C:N:C:N:N:C C:N:CCNC C:N:N:C:NC C:N:N:CCF C:N:N:CCN C:NCCNC CC:C:C:CF CC:N:CCF CC:N:CCN CC:N:N:C:N CC:N:N:CC CC:NCCN CCC:C:CF CCCC:CF CCCCC=O CCCCCN CCCCNC CCCNCC CCN:C:N:N CCN:CCF CCN:CCN CCNCC:N CCNCCN CN:CCNC CNCC:N:N CNCCCN FC:C:C:CF FC:CCCN FCC:N:C:N N:C:N:CCN N:C:NCCN N:CCNC=O NCCNC=O C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CF C:C:C:C:CCC C:C:C:CCCC C:C:C:CCCN C:C:CCCCC C:CCCCC=O C:CCCCCN C:N:CCNC=O C:N:CCNCC C:N:N:C:NCC C:N:N:CCNC C:NCCNC=O C:NCCNCC CC:C:C:C:CF CC:N:C:N:N:C CC:N:CCNC CC:N:N:C:NC CC:N:N:CCF CC:N:N:CCN CC:NCCNC CCC:C:C:CF CCCC:C:CF CCCCC:CF CCCCCNC CCCCNCC CCCNCC:N CCCNCCN CCN:CCNC CCNCC:N:N CCNCC:NC CCNCCCN CN:C:N:N:C:N CN:CCNC=O CNCC:N:C:N CNCCN:C:N FC:C:C:C:CF FC:C:CCCN FCC:N:CCN FCC:N:N:C:N FCC:NCCN N:C:N:N:CCN N:CCNCCN N:N:C:NCCN N:N:CCNC=O C:C:C:C:C:CCC C:C:C:C:CCCC C:C:C:C:CCCN C:C:C:CCCCC C:C:CCCCC=O C:C:CCCCCN C:CCCCCNC C:N:CCNCCC C:N:CCNCCN C:N:N:C:NCCN C:N:N:CCNC=O C:N:N:CCNCC C:NCCNCC:N C:NCCNCCC CC:C:C:C:C:C:C CC:C:C:C:C:CF CC:N:CCNC=O CC:N:CCNCC CC:N:N:C:NCC CC:N:N:CCNC CC:NCCNC=O CC:NCCNCC CCC:C:C:C:CF CCCC:C:C:CF CCCCC:C:CF CCCCCNCC CCCCNCC:N CCCCNCCN CCCNCC:N:N CCCNCC:NC CCN:C:N:N:C:N CCN:CCNC=O CCN:CCNCC CCNCC:N:C:N CCNCCN:C:N CN:C:N:N:CCF CN:C:N:N:CCN CNCC:N:CCF CNCC:N:N:C:N CNCC:NCCN CNCCN:C:N:N CNCCN:CCF FC:C:C:C:C:C:C FC:C:C:C:C:CF FC:C:C:CCCN FC:CCCCC=O FC:CCCCCN FCC:N:C:N:N:C FCC:N:N:CCN N:C:N:CCNC=O N:C:NCCNC=O N:C:NCCNCC N:CCNCCCN N:N:CCNCCN NCC:N:C:N:N:C NCCCNCCN;16 6 5 1 6 4 1 7 6 5 1 6 2 6 1 2 2 4 1 3 3 6 3 3 2 1 6 2 6 2 2 2 1 2 1 2 2 1 2 3 6 2 2 1 6 2 2 1 6 2 6 2 2 2 3 1 1 2 2 1 2 1 2 1 1 1 1 2 2 2 3 2 3 1 4 2 1 3 1 1 1 1 2 6 2 2 2 2 1 2 1 3 1 3 2 3 1 2 1 1 1 1 1 1 2 2 2 3 1 3 1 1 2 2 2 1 3 1 2 2 1 1 1 3 2 2 2 2 2 2 1 2 1 2 2 3 1 2 2 2 3 1 2 2 1 1 2 2 2 1 1 2 1 2 1 1 2 3 1 1 3 3 3 1 1 2 1 1 2 2 2 2 2 4 1 1 1 1 2 1 2 1 1 1 2 2 2 1 1 1 2 1 2 2 1 1 1 1 1 1 2 2 3 1 6 2 1 3 6 3 1 2 1 1 3 3 1 2 1 2 1 1 1
|
|
|
6206
|
|
|
6207 $$$$
|
|
|
6208 Doxibetasol
|
|
|
6209 NPC 12051113412D
|
|
|
6210
|
|
|
6211 29 32 0 0 0 0 999 V2000
|
|
|
6212 -1.5042 -1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6213 -1.5042 -2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6214 -0.7921 -2.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6215 -0.7921 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6216 -0.0801 -1.6958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
6217 -0.0791 -2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6218 0.6320 -2.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6219 1.3465 -2.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6220 0.6299 -1.2801 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
6221 1.3451 -1.6986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
6222 1.3530 -0.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6223 0.6307 -0.4538 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
6224 2.0682 -0.4627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
6225 2.0580 -1.2917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
6226 3.3325 -0.8949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
6227 2.8558 -0.2215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
6228 -2.2208 -2.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6229 -0.0875 -0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6230 -0.0875 -0.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6231 1.3375 -0.8708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6232 2.0625 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6233 3.8212 0.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6234 4.1545 -0.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6235 2.8483 0.6059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6236 0.6250 -2.1042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6237 2.0500 -2.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6238 3.8171 1.0976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6239 4.5337 -0.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6240 2.8394 -1.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6241 1 2 1 0 0 0 0
|
|
|
6242 1 4 2 0 0 0 0
|
|
|
6243 2 3 1 0 0 0 0
|
|
|
6244 5 9 1 0 0 0 0
|
|
|
6245 6 7 1 0 0 0 0
|
|
|
6246 7 8 1 0 0 0 0
|
|
|
6247 2 17 2 0 0 0 0
|
|
|
6248 8 10 1 0 0 0 0
|
|
|
6249 5 18 1 1 0 0 0
|
|
|
6250 9 10 1 0 0 0 0
|
|
|
6251 12 19 1 1 0 0 0
|
|
|
6252 3 6 2 0 0 0 0
|
|
|
6253 10 20 1 1 0 0 0
|
|
|
6254 5 4 1 0 0 0 0
|
|
|
6255 13 21 1 1 0 0 0
|
|
|
6256 5 6 1 0 0 0 0
|
|
|
6257 16 22 1 1 0 0 0
|
|
|
6258 15 23 1 1 0 0 0
|
|
|
6259 9 12 1 0 0 0 0
|
|
|
6260 16 24 1 6 0 0 0
|
|
|
6261 10 14 1 0 0 0 0
|
|
|
6262 9 25 1 6 0 0 0
|
|
|
6263 13 11 1 0 0 0 0
|
|
|
6264 14 26 1 6 0 0 0
|
|
|
6265 11 12 1 0 0 0 0
|
|
|
6266 22 27 2 0 0 0 0
|
|
|
6267 22 28 1 0 0 0 0
|
|
|
6268 14 29 1 0 0 0 0
|
|
|
6269 13 14 1 0 0 0 0
|
|
|
6270 16 13 1 0 0 0 0
|
|
|
6271 29 15 1 0 0 0 0
|
|
|
6272 16 15 1 0 0 0 0
|
|
|
6273 M END
|
|
|
6274 > <Name>
|
|
|
6275 Doxibetasol
|
|
|
6276
|
|
|
6277 > <MolecularFormula>
|
|
|
6278 C22H29FO4
|
|
|
6279
|
|
|
6280 > <MolecularWeight>
|
|
|
6281 376.46
|
|
|
6282
|
|
|
6283 > <ExactMass>
|
|
|
6284 376.2050
|
|
|
6285
|
|
|
6286 > <HeavyAtoms>
|
|
|
6287 27
|
|
|
6288
|
|
|
6289 > <Rings>
|
|
|
6290 4
|
|
|
6291
|
|
|
6292 > <AromaticRings>
|
|
|
6293 0
|
|
|
6294
|
|
|
6295 > <MolecularVolume>
|
|
|
6296 370.39
|
|
|
6297
|
|
|
6298 > <RotatableBonds>
|
|
|
6299 1
|
|
|
6300
|
|
|
6301 > <HydrogenBondDonors>
|
|
|
6302 2
|
|
|
6303
|
|
|
6304 > <HydrogenBondAcceptors>
|
|
|
6305 4
|
|
|
6306
|
|
|
6307 > <SLogP>
|
|
|
6308 3.78
|
|
|
6309
|
|
|
6310 > <SMR>
|
|
|
6311 100.07
|
|
|
6312
|
|
|
6313 > <TPSA>
|
|
|
6314 74.60
|
|
|
6315
|
|
|
6316 > <Fsp3Carbons>
|
|
|
6317 0.73
|
|
|
6318
|
|
|
6319 > <Sp3Carbons>
|
|
|
6320 16
|
|
|
6321
|
|
|
6322 > <MolecularComplexity>
|
|
|
6323 46
|
|
|
6324
|
|
|
6325 > <PathLengthFingerprints>
|
|
|
6326 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;83;NumericalValues;IDsAndValuesString;C F O C=C C=O CC CF CO C=CC CC=O CCC CCF CCO C=CC=O C=CCC CC=CC CCC=O CCCC CCCF CCCO FCCO O=CCO C=CCC=C C=CCCC C=CCCF CC=CC=O CC=CCC CCCC=O CCCCC CCCCF CCCCO C=CCC=CC C=CCCCC C=CCCCO CC=CCCC CC=CCCF CCC=CC=O CCC=CCC CCCCC=O CCCCCC CCCCCF CCCCCO OCCCCO C=CCC=CC=O C=CCC=CCC C=CCCCCC C=CCCCCF CC=CCCCC CC=CCCCO CCC=CCCC CCC=CCCF CCCC=CC=O CCCCCC=O CCCCCCC CCCCCCF CCCCCCO FCCC=CC=O FCCCCCO O=CCCCCO OCCCCCC C=CCC=CCCC C=CCC=CCCF C=CCCCCCC C=CCCCCCO CC=CCC=CCC CC=CCCCCC CC=CCCCCF CCC=CCC=CC CCC=CCCCC CCC=CCCCO CCCCC=CC=O CCCCCCC=O CCCCCCCC CCCCCCCF CCCCCCCO FCCCCCC=O FCCCCCCC FCCCCCCO O=CC=CCC=CC O=CC=CCCCO O=CCCCCCC OCCCCCCC OCCCCCCO;22 1 4 2 2 23 1 2 5 4 35 3 5 2 9 3 2 49 6 9 1 1 2 6 2 3 10 5 64 5 12 1 9 2 6 2 7 6 4 70 9 13 1 1 4 12 1 9 2 6 2 6 5 93 9 21 2 2 1 1 3 1 24 1 3 12 1 2 9 2 9 10 111 11 20 2 3 2 1 2 1 3 1
|
|
|
6327
|
|
|
6328 $$$$
|
|
|
6329 Fazadinium
|
|
|
6330 NPC 12051113412D
|
|
|
6331
|
|
|
6332 34 39 0 0 0 0 999 V2000
|
|
|
6333 -0.8556 -2.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6334 -1.1105 -2.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6335 -0.6256 -1.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6336 0.1994 -1.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6337 0.6119 -2.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6338 1.4369 -2.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6339 1.8494 -1.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6340 1.4369 -0.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6341 0.6119 -0.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6342 -1.1105 -0.7235 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
|
6343 -0.8556 0.0611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6344 -0.0486 0.2326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6345 0.2064 1.0173 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
|
6346 0.9910 1.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6347 0.9910 2.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6348 1.6584 2.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6349 0.2064 2.3521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6350 -0.1292 3.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6351 -0.9497 3.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6352 -1.4346 2.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6353 -1.0990 1.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6354 -0.2786 1.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6355 1.6584 0.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6356 1.5722 -0.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6357 2.2396 -0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6358 2.9933 -0.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6359 3.0795 0.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6360 2.4121 1.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6361 -1.8951 -0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6362 -2.6096 -0.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6363 -3.3241 -0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6364 -3.3241 -1.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6365 -2.6096 -2.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6366 -1.8951 -1.8034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6367 1 2 1 0 0 0 0
|
|
|
6368 2 3 2 0 0 0 0
|
|
|
6369 3 4 1 0 0 0 0
|
|
|
6370 4 5 1 0 0 0 0
|
|
|
6371 5 6 2 0 0 0 0
|
|
|
6372 6 7 1 0 0 0 0
|
|
|
6373 7 8 2 0 0 0 0
|
|
|
6374 8 9 1 0 0 0 0
|
|
|
6375 4 9 2 0 0 0 0
|
|
|
6376 3 10 1 0 0 0 0
|
|
|
6377 11 10 1 0 0 0 0
|
|
|
6378 11 12 2 0 0 0 0
|
|
|
6379 12 13 1 0 0 0 0
|
|
|
6380 13 14 1 0 0 0 0
|
|
|
6381 14 15 2 0 0 0 0
|
|
|
6382 15 16 1 0 0 0 0
|
|
|
6383 15 17 1 0 0 0 0
|
|
|
6384 17 18 1 0 0 0 0
|
|
|
6385 18 19 2 0 0 0 0
|
|
|
6386 19 20 1 0 0 0 0
|
|
|
6387 20 21 2 0 0 0 0
|
|
|
6388 21 22 1 0 0 0 0
|
|
|
6389 13 22 2 0 0 0 0
|
|
|
6390 17 22 1 0 0 0 0
|
|
|
6391 14 23 1 0 0 0 0
|
|
|
6392 23 24 1 0 0 0 0
|
|
|
6393 24 25 2 0 0 0 0
|
|
|
6394 25 26 1 0 0 0 0
|
|
|
6395 26 27 2 0 0 0 0
|
|
|
6396 27 28 1 0 0 0 0
|
|
|
6397 23 28 2 0 0 0 0
|
|
|
6398 10 29 2 0 0 0 0
|
|
|
6399 29 30 1 0 0 0 0
|
|
|
6400 30 31 2 0 0 0 0
|
|
|
6401 31 32 1 0 0 0 0
|
|
|
6402 32 33 2 0 0 0 0
|
|
|
6403 33 34 1 0 0 0 0
|
|
|
6404 2 34 1 0 0 0 0
|
|
|
6405 29 34 1 0 0 0 0
|
|
|
6406 M CHG 2 10 1 13 1
|
|
|
6407 M END
|
|
|
6408 > <Name>
|
|
|
6409 Fazadinium
|
|
|
6410
|
|
|
6411 > <MolecularFormula>
|
|
|
6412 C28H24N6+2
|
|
|
6413
|
|
|
6414 > <MolecularWeight>
|
|
|
6415 444.53
|
|
|
6416
|
|
|
6417 > <ExactMass>
|
|
|
6418 444.2062
|
|
|
6419
|
|
|
6420 > <HeavyAtoms>
|
|
|
6421 34
|
|
|
6422
|
|
|
6423 > <Rings>
|
|
|
6424 6
|
|
|
6425
|
|
|
6426 > <AromaticRings>
|
|
|
6427 4
|
|
|
6428
|
|
|
6429 > <MolecularVolume>
|
|
|
6430 404.24
|
|
|
6431
|
|
|
6432 > <RotatableBonds>
|
|
|
6433 4
|
|
|
6434
|
|
|
6435 > <HydrogenBondDonors>
|
|
|
6436 0
|
|
|
6437
|
|
|
6438 > <HydrogenBondAcceptors>
|
|
|
6439 6
|
|
|
6440
|
|
|
6441 > <SLogP>
|
|
|
6442 6.77
|
|
|
6443
|
|
|
6444 > <SMR>
|
|
|
6445 138.25
|
|
|
6446
|
|
|
6447 > <TPSA>
|
|
|
6448 42.34
|
|
|
6449
|
|
|
6450 > <Fsp3Carbons>
|
|
|
6451 0.07
|
|
|
6452
|
|
|
6453 > <Sp3Carbons>
|
|
|
6454 2
|
|
|
6455
|
|
|
6456 > <MolecularComplexity>
|
|
|
6457 49
|
|
|
6458
|
|
|
6459 > <PathLengthFingerprints>
|
|
|
6460 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;252;NumericalValues;IDsAndValuesString;C N C:C C:N C=C CC CN N=N NN C:C:C C:C:N C:CC C:N:C C:NC C:NN C=CC C=CN CC:N N:C:N N=NN C:C:C:C C:C:CC C:C:N:C C:C:NC C:C:NN C:CC:C C:CC:N C:N:C:N C:N:CC C:NC=C C:NN=N C=CC:N C=CC=C CC:C:N CC:CC CC:NC CC:NN CC=CC CC=CN CN:C:N N:C:C:N N:C:NN NN=NN C:C:C:C:C C:C:C:CC C:C:CC:C C:C:CC:N C:C:N:C:N C:C:N:CC C:C:NC=C C:C:NN=N C:CC:C:N C:CC:CC C:CC:N:C C:CC:NN C:N:C:CC C:N:C:NC C:N:C:NN C:N:CC=C C:NC=CC C:NN=NN C=CC:NC C=CC:NN C=CC=CC C=CC=CN C=CN:C:N C=CN:CC CC:C:NC CC:C:NN CC:N:C:N CC:N:CC CC:NN=N CC=CC:N CN:C:C:N CN:C:NN N:C:C:NN N:C:NN=N C:C:C:C:C:C C:C:C:C:CC C:C:C:CC:C C:C:C:CC:N C:C:CC:C:N C:C:CC:CC C:C:CC:N:C C:C:CC:NN C:C:N:C:N:C C:C:N:C:NC C:C:N:C:NN C:C:N:CC=C C:C:NC=CC C:C:NN=NN C:CC:C:N:C C:CC:C:NC C:CC:N:C:N C:CC:N:CC C:CC:NN=N C:N:C:N:CC C:N:C:NC=C C:N:C:NN=N C:N:CC=CC C:NC=CC=C C:NN=NN:C C=CC:N:CC C=CC:NN=N C=CC=CC:N C=CN:C:C:N C=CN:C:CC C=CN:C:NN CC:C:N:C:N CC:C:N:CC CC:C:NN=N CC:N:C:C:N CC:N:C:NC CC:N:C:NN CC:NC=CC CC:NN=NN CC=CC:NN CC=CN:C:N CN:C:C:NN CN:C:NN=N N:C:C:NN=N N:C:NN=NN C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:CC:C C:C:C:C:CC:N C:C:C:CC:C:N C:C:C:CC:CC C:C:C:CC:N:C C:C:C:CC:NN C:C:CC:C:N:C C:C:CC:C:NC C:C:CC:N:C:N C:C:CC:N:CC C:C:CC:NN=N C:C:N:C:NC=C C:C:N:C:NN=N C:C:N:CC=CC C:C:NC=CC=C C:C:NN=NN:C C:CC:C:N:C:N C:CC:C:N:CC C:CC:C:NC=C C:CC:N:C:N:C C:CC:N:C:NC C:CC:N:CC=C C:CC:NN=NN C:N:C:NC=CC C:N:C:NN=NN C:N:CC=CC=C C:NC=CC=CC C:NN=NN:C:N C:NN=NN:CC C=CC:N:C:C:N C=CC:N:C:CC C=CC:NN=NN C=CC=CC:NN C=CC=CN:C:N C=CC=CN:CC C=CN:C:C:NN C=CN:C:N:CC C=CN:C:NN=N CC:C:N:C:N:C CC:C:N:C:NC CC:C:N:C:NN CC:C:NC=CC CC:C:NN=NN CC:N:C:C:N:C CC:N:C:C:NC CC:N:C:C:NN CC:N:C:N:CC CC:N:C:NN=N CC:N:CC=CC CC=CC:NN=N CC=CN:C:C:N CC=CN:C:NN CN:C:C:N:C:N CN:C:C:NN=N CN:C:NN=NN N:C:C:NN=NN N:CC=CC=CN NN:C:C:N:C:N C:C:C:C:C:CC:C C:C:C:C:C:CC:N C:C:C:C:CC:C:N C:C:C:C:CC:CC C:C:C:C:CC:N:C C:C:C:C:CC:NN C:C:C:CC:C:N:C C:C:C:CC:C:NC C:C:C:CC:N:C:N C:C:C:CC:N:CC C:C:C:CC:NN=N C:C:CC:C:N:C:N C:C:CC:C:N:CC C:C:CC:C:NC=C C:C:CC:N:C:N:C C:C:CC:N:C:NC C:C:CC:N:CC=C C:C:CC:NN=NN C:C:N:C:NC=CC C:C:N:C:NN=NN C:C:N:CC=CC=C C:C:NN=NN:C:C C:C:NN=NN:C:N C:C:NN=NN:CC C:CC:C:N:C:N:C C:CC:C:N:C:NN C:CC:C:N:CC=C C:CC:C:NC=CC C:CC:N:C:N:CC C:CC:N:C:NC=C C:CC:N:CC=CC C:CC:NN=NN:C C:N:C:NC=CC=C C:N:C:NN=NN:C C:N:CC=CC=CN C:NC=CC=CC:N C:NN=NN:C:C:N C:NN=NN:C:CC C:NN=NN:C:NC C:NN=NN:CC=C C=CC:N:C:C:N:C C=CC:N:C:C:NC C=CC:N:C:C:NN C=CC=CC:N:CC C=CC=CC:NN=N C=CC=CN:C:C:N C=CC=CN:C:CC C=CC=CN:C:NN C=CN:C:C:N:C:N C=CN:C:C:N:CC C=CN:C:C:NN=N C=CN:C:N:C:CC C=CN:C:NN=NN CC:C:C:C:C:C:C CC:C:N:C:NN=N CC:C:N:CC=CC CC:N:C:C:NN=N CC:N:C:NC=CC CC:N:C:NN=NN CC:NN=NN:C:N CC:NN=NN:CC CC=CC:N:C:C:N CC=CC:NN=NN CC=CN:C:C:NN CC=CN:C:NN=N CN:C:C:NN=NN N:C:NC=CC=CC N:C:NN=NN:C:N N=NN:C:C:N:C:N NC=CC=CC:NN;28 6 14 8 4 8 2 1 2 12 4 8 4 4 4 6 2 8 2 2 12 4 4 2 2 4 4 4 8 4 4 4 2 4 2 4 4 2 2 2 2 2 1 12 4 4 4 2 4 2 2 4 4 4 4 4 2 2 4 4 4 2 2 2 2 2 4 2 2 4 4 4 4 2 2 2 2 2 4 4 4 4 4 4 4 2 2 2 4 2 2 4 4 4 4 4 2 2 2 4 3 4 4 2 3 2 2 2 2 4 2 2 2 2 2 4 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 2 2 4 2 4 2 4 4 2 4 4 4 2 2 4 2 4 8 2 4 2 2 1 2 2 2 2 4 2 2 2 2 2 2 2 2 2 4 2 2 2 2 2 2 2 1 2 2 2 4 4 4 4 4 4 4 4 4 2 4 4 2 4 4 4 2 2 4 1 2 4 4 4 4 4 4 4 4 8 1 4 3 2 4 4 4 4 2 2 2 4 2 2 2 1 2 2 2 2 2 2 2 4 2 2 2 4 4 2 2 2 2 2 2 1 2 1
|
|
|
6461
|
|
|
6462 $$$$
|
|
|
6463 Protokylol
|
|
|
6464 NPC 12051113412D
|
|
|
6465
|
|
|
6466 24 26 0 0 0 0 999 V2000
|
|
|
6467 -0.4771 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6468 -0.4771 -0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6469 -1.1916 -0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6470 -1.9061 -0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6471 -1.9061 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6472 -2.6205 0.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6473 -3.3350 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6474 -4.1196 0.7534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6475 -4.6045 0.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6476 -4.1196 -0.5815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6477 -3.3350 -0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6478 -2.6205 -0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6479 0.2374 -0.7391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6480 0.9518 -0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6481 1.6663 -0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6482 1.6663 -1.5641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6483 2.3808 -0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6484 3.0952 -0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6485 3.8097 -0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6486 3.8097 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6487 4.5242 0.9109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6488 3.0952 0.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6489 3.0952 1.7359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6490 2.3808 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6491 1 2 1 0 0 0 0
|
|
|
6492 2 3 1 0 0 0 0
|
|
|
6493 3 4 1 0 0 0 0
|
|
|
6494 4 5 1 0 0 0 0
|
|
|
6495 5 6 2 0 0 0 0
|
|
|
6496 6 7 1 0 0 0 0
|
|
|
6497 7 8 1 0 0 0 0
|
|
|
6498 8 9 1 0 0 0 0
|
|
|
6499 9 10 1 0 0 0 0
|
|
|
6500 10 11 1 0 0 0 0
|
|
|
6501 7 11 2 0 0 0 0
|
|
|
6502 11 12 1 0 0 0 0
|
|
|
6503 4 12 2 0 0 0 0
|
|
|
6504 2 13 1 0 0 0 0
|
|
|
6505 13 14 1 0 0 0 0
|
|
|
6506 14 15 1 0 0 0 0
|
|
|
6507 15 16 1 0 0 0 0
|
|
|
6508 15 17 1 0 0 0 0
|
|
|
6509 17 18 1 0 0 0 0
|
|
|
6510 18 19 2 0 0 0 0
|
|
|
6511 19 20 1 0 0 0 0
|
|
|
6512 20 21 1 0 0 0 0
|
|
|
6513 20 22 2 0 0 0 0
|
|
|
6514 22 23 1 0 0 0 0
|
|
|
6515 22 24 1 0 0 0 0
|
|
|
6516 17 24 2 0 0 0 0
|
|
|
6517 M END
|
|
|
6518 > <Name>
|
|
|
6519 Protokylol
|
|
|
6520
|
|
|
6521 > <MolecularFormula>
|
|
|
6522 C18H21NO5
|
|
|
6523
|
|
|
6524 > <MolecularWeight>
|
|
|
6525 331.36
|
|
|
6526
|
|
|
6527 > <ExactMass>
|
|
|
6528 331.1420
|
|
|
6529
|
|
|
6530 > <HeavyAtoms>
|
|
|
6531 24
|
|
|
6532
|
|
|
6533 > <Rings>
|
|
|
6534 3
|
|
|
6535
|
|
|
6536 > <AromaticRings>
|
|
|
6537 2
|
|
|
6538
|
|
|
6539 > <MolecularVolume>
|
|
|
6540 300.19
|
|
|
6541
|
|
|
6542 > <RotatableBonds>
|
|
|
6543 6
|
|
|
6544
|
|
|
6545 > <HydrogenBondDonors>
|
|
|
6546 4
|
|
|
6547
|
|
|
6548 > <HydrogenBondAcceptors>
|
|
|
6549 6
|
|
|
6550
|
|
|
6551 > <SLogP>
|
|
|
6552 2.65
|
|
|
6553
|
|
|
6554 > <SMR>
|
|
|
6555 89.47
|
|
|
6556
|
|
|
6557 > <TPSA>
|
|
|
6558 95.32
|
|
|
6559
|
|
|
6560 > <Fsp3Carbons>
|
|
|
6561 0.33
|
|
|
6562
|
|
|
6563 > <Sp3Carbons>
|
|
|
6564 6
|
|
|
6565
|
|
|
6566 > <MolecularComplexity>
|
|
|
6567 56
|
|
|
6568
|
|
|
6569 > <PathLengthFingerprints>
|
|
|
6570 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;108;NumericalValues;IDsAndValuesString;C N O C:C CC CN CO C:C:C C:CC C:CO CCC CCN CCO CNC COC OCO C:C:C:C C:C:CC C:C:CO C:CCC C:CCO C:COC CCCC CCCN CCNC COCO NCCO OC:CO C:C:C:C:C C:C:C:CC C:C:C:CO C:C:CCC C:C:CCO C:C:COC C:CCCC C:CCCN C:COCO CC:C:CO CCCNC CCNCC CNCCO C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CO C:C:C:CCC C:C:C:CCO C:C:C:COC C:C:CCCC C:C:CCCN C:C:COCO C:CCCNC C:COCOC CC:C:C:CO CC:C:COC CCC:C:CO CCCNCC CCNCCO OC:C:CCO C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CO C:C:C:C:CCC C:C:C:C:CCO C:C:C:C:COC C:C:C:CCCC C:C:C:CCCN C:C:C:COCO C:C:CCCNC C:C:COCOC C:CCCNCC C:COCOC:C CC:C:C:C:CO CC:C:C:COC CC:C:COCO CCC:C:C:CO CCC:C:COC CCCC:C:CO CCCNCCC CCCNCCO NCCC:C:CO OC:C:C:CCO C:C:C:C:C:CCC C:C:C:C:C:CCO C:C:C:C:C:COC C:C:C:C:CCCC C:C:C:C:CCCN C:C:C:C:COCO C:C:C:CCCNC C:C:C:COCOC C:C:CCCNCC C:C:COCOC:C C:CCCNCCC C:CCCNCCO CC:C:C:C:C:C:C CC:C:C:C:COC CC:C:C:COCO CC:C:COCOC CCC:C:C:C:CO CCC:C:C:COC CCC:C:COCO CCCC:C:C:CO CCCC:C:COC CNCCC:C:CO COC:C:CCCN NCCC:C:C:CO OC:C:C:C:C:C:C OC:C:C:C:C:CO OC:C:C:C:CCO;18 1 5 12 5 2 7 12 4 8 3 3 2 1 2 1 12 4 8 4 2 4 1 2 3 2 1 2 12 4 8 4 2 4 2 4 3 2 2 2 1 2 4 8 4 2 4 2 4 3 4 2 4 1 2 3 2 1 2 2 4 4 2 4 2 4 3 4 3 6 1 2 2 1 4 1 1 1 1 2 2 2 1 2 2 4 3 4 3 6 2 4 2 2 1 1 1 2 2 1 2 1 2 1 4 4 2 1
|
|
|
6571
|
|
|
6572 $$$$
|
|
|
6573 Methylprednisolone aceponate
|
|
|
6574 NPC 12051113412D
|
|
|
6575
|
|
|
6576 38 41 0 0 0 0 999 V2000
|
|
|
6577 -1.2722 -1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6578 -1.2734 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6579 -0.5586 -2.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6580 -0.5604 -1.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6581 0.1545 -1.4658 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
6582 0.1538 -2.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6583 0.8670 -2.7084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
6584 1.5855 -2.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6585 0.8638 -1.0506 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
6586 1.5823 -1.4717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
6587 1.5936 0.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6588 0.8699 -0.2264 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
6589 2.3033 -0.2349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
6590 2.2961 -1.0568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
6591 3.0829 -1.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6592 3.5722 -0.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6593 3.0935 0.0134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
6594 -1.9882 -2.7101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6595 0.1676 -0.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6596 0.2934 0.4278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6597 1.5917 -0.6468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6598 2.3238 0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6599 1.4573 -3.2848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6600 0.2330 -3.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6601 0.8762 -1.8755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6602 2.3220 -1.8814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6603 3.3500 0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6604 3.9193 0.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6605 4.1577 0.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6606 2.8006 1.4071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6607 4.4160 1.7433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6608 4.3234 -0.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6609 5.1483 -0.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6610 3.9025 -1.4252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6611 5.5524 -1.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6612 5.2237 1.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6613 5.7731 1.2960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6614 5.4819 2.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6615 7 8 1 0 0 0 0
|
|
|
6616 2 18 2 0 0 0 0
|
|
|
6617 8 10 1 0 0 0 0
|
|
|
6618 5 19 1 1 0 0 0
|
|
|
6619 9 10 1 0 0 0 0
|
|
|
6620 12 20 1 1 0 0 0
|
|
|
6621 5 4 1 0 0 0 0
|
|
|
6622 10 21 1 1 0 0 0
|
|
|
6623 4 1 2 0 0 0 0
|
|
|
6624 13 22 1 1 0 0 0
|
|
|
6625 5 6 1 0 0 0 0
|
|
|
6626 7 23 1 1 0 0 0
|
|
|
6627 7 24 1 6 0 0 0
|
|
|
6628 9 12 1 0 0 0 0
|
|
|
6629 9 25 1 6 0 0 0
|
|
|
6630 10 14 1 0 0 0 0
|
|
|
6631 14 26 1 6 0 0 0
|
|
|
6632 13 11 1 0 0 0 0
|
|
|
6633 17 27 1 0 0 0 0
|
|
|
6634 11 12 1 0 0 0 0
|
|
|
6635 17 28 1 6 0 0 0
|
|
|
6636 13 14 1 0 0 0 0
|
|
|
6637 27 29 1 0 0 0 0
|
|
|
6638 2 3 1 0 0 0 0
|
|
|
6639 27 30 2 0 0 0 0
|
|
|
6640 3 6 2 0 0 0 0
|
|
|
6641 29 31 1 0 0 0 0
|
|
|
6642 1 2 1 0 0 0 0
|
|
|
6643 28 32 1 0 0 0 0
|
|
|
6644 5 9 1 0 0 0 0
|
|
|
6645 32 33 1 0 0 0 0
|
|
|
6646 6 7 1 0 0 0 0
|
|
|
6647 32 34 2 0 0 0 0
|
|
|
6648 14 15 1 0 0 0 0
|
|
|
6649 33 35 1 0 0 0 0
|
|
|
6650 15 16 1 0 0 0 0
|
|
|
6651 31 36 1 0 0 0 0
|
|
|
6652 16 17 1 0 0 0 0
|
|
|
6653 36 37 2 0 0 0 0
|
|
|
6654 17 13 1 0 0 0 0
|
|
|
6655 36 38 1 0 0 0 0
|
|
|
6656 M END
|
|
|
6657 > <Name>
|
|
|
6658 Methylprednisolone aceponate
|
|
|
6659
|
|
|
6660 > <MolecularFormula>
|
|
|
6661 C27H36O7
|
|
|
6662
|
|
|
6663 > <MolecularWeight>
|
|
|
6664 472.57
|
|
|
6665
|
|
|
6666 > <ExactMass>
|
|
|
6667 472.2461
|
|
|
6668
|
|
|
6669 > <HeavyAtoms>
|
|
|
6670 34
|
|
|
6671
|
|
|
6672 > <Rings>
|
|
|
6673 4
|
|
|
6674
|
|
|
6675 > <AromaticRings>
|
|
|
6676 0
|
|
|
6677
|
|
|
6678 > <MolecularVolume>
|
|
|
6679 471.91
|
|
|
6680
|
|
|
6681 > <RotatableBonds>
|
|
|
6682 7
|
|
|
6683
|
|
|
6684 > <HydrogenBondDonors>
|
|
|
6685 1
|
|
|
6686
|
|
|
6687 > <HydrogenBondAcceptors>
|
|
|
6688 7
|
|
|
6689
|
|
|
6690 > <SLogP>
|
|
|
6691 4.19
|
|
|
6692
|
|
|
6693 > <SMR>
|
|
|
6694 124.82
|
|
|
6695
|
|
|
6696 > <TPSA>
|
|
|
6697 106.97
|
|
|
6698
|
|
|
6699 > <Fsp3Carbons>
|
|
|
6700 0.70
|
|
|
6701
|
|
|
6702 > <Sp3Carbons>
|
|
|
6703 19
|
|
|
6704
|
|
|
6705 > <MolecularComplexity>
|
|
|
6706 47
|
|
|
6707
|
|
|
6708 > <PathLengthFingerprints>
|
|
|
6709 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;97;NumericalValues;IDsAndValuesString;C O C=C C=O CC CO C=CC CC=O CCC CCO COC O=CO C=CC=O C=CCC CC=CC CCC=O CCCC CCCO CCOC COC=O O=CCO C=CCC=C C=CCCC CC=CC=O CC=CCC CCCC=O CCCCC CCCCO CCCOC CCOC=O CCOCC COCC=O OCCCO C=CCC=CC C=CCCCC C=CCCCO CC=CCCC CCC=CC=O CCC=CCC CCCCC=O CCCCCC CCCCCO CCCCOC CCCOC=O CCCOCC CCOCC=O COCCCO O=CCOC=O OCCCCO C=CCC=CC=O C=CCC=CCC C=CCCCCC CC=CCCCC CC=CCCCO CCC=CCCC CCCC=CC=O CCCCCC=O CCCCCCC CCCCCCO CCCCCOC CCCCOC=O CCCCOCC CCCOCC=O CCCOCCC CCOCCCO COCCCCO COCCCOC O=CCCCCO O=COCCCO OCCCCCC C=CCC=CCCC C=CCCCCCC C=CCCCCCO CC=CCC=CCC CC=CCCCCC CCC=CCC=CC CCC=CCCCC CCC=CCCCO CCCCC=CC=O CCCCCCC=O CCCCCCCC CCCCCCCO CCCCCCOC CCCCCOC=O CCCCCOCC CCCCOCCC CCCOCCCO CCOCCCCO CCOCCCOC COCCCCCC COCCCOC=O O=CC=CCC=CC O=CC=CCCCO O=CCCCCCC O=COCCCCO OCCCCCCC OCCCCCCO;27 7 2 4 26 5 5 6 36 8 2 2 2 10 3 3 48 10 6 2 2 2 6 3 11 4 63 14 7 4 4 2 1 1 10 2 6 8 7 4 69 17 6 6 9 2 2 2 1 1 5 12 10 2 6 6 5 94 25 9 6 6 1 5 2 1 1 1 2 1 3 26 1 3 12 2 10 2 10 9 108 26 13 9 9 4 1 1 2 1 2 1 2 1 1 1 2
|
|
|
6710
|
|
|
6711 $$$$
|
|
|
6712 Raclopride
|
|
|
6713 NPC 12051113412D
|
|
|
6714
|
|
|
6715 22 23 0 0 0 0 999 V2000
|
|
|
6716 1.1156 0.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6717 1.1156 -0.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6718 1.8213 0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6719 0.3859 0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6720 1.7834 -1.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6721 0.3859 -1.0809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6722 2.5511 0.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6723 1.8350 1.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6724 -0.3232 0.1514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6725 0.3859 1.4354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6726 2.5511 -0.6712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6727 1.7834 -1.9414 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6728 0.3859 -1.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6729 3.2808 0.5507 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6730 -1.0427 0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6731 -1.7483 0.1514 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
6732 -2.5194 0.4991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6733 -1.8482 -0.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6734 -3.0702 -0.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6735 -2.6916 1.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6736 -2.6572 -0.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6737 -3.4764 1.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6738 1 2 1 0 0 0 0
|
|
|
6739 1 3 2 0 0 0 0
|
|
|
6740 1 4 1 0 0 0 0
|
|
|
6741 2 5 2 0 0 0 0
|
|
|
6742 2 6 1 0 0 0 0
|
|
|
6743 3 7 1 0 0 0 0
|
|
|
6744 3 8 1 0 0 0 0
|
|
|
6745 4 9 1 0 0 0 0
|
|
|
6746 4 10 2 0 0 0 0
|
|
|
6747 5 11 1 0 0 0 0
|
|
|
6748 5 12 1 0 0 0 0
|
|
|
6749 6 13 1 0 0 0 0
|
|
|
6750 7 14 1 0 0 0 0
|
|
|
6751 9 15 1 0 0 0 0
|
|
|
6752 16 15 1 6 0 0 0
|
|
|
6753 16 17 1 0 0 0 0
|
|
|
6754 16 18 1 0 0 0 0
|
|
|
6755 17 19 1 0 0 0 0
|
|
|
6756 17 20 1 0 0 0 0
|
|
|
6757 18 21 1 0 0 0 0
|
|
|
6758 20 22 1 0 0 0 0
|
|
|
6759 7 11 2 0 0 0 0
|
|
|
6760 19 21 1 0 0 0 0
|
|
|
6761 M END
|
|
|
6762 > <Name>
|
|
|
6763 Raclopride
|
|
|
6764
|
|
|
6765 > <MolecularFormula>
|
|
|
6766 C15H20Cl2N2O3
|
|
|
6767
|
|
|
6768 > <MolecularWeight>
|
|
|
6769 347.24
|
|
|
6770
|
|
|
6771 > <ExactMass>
|
|
|
6772 346.0851
|
|
|
6773
|
|
|
6774 > <HeavyAtoms>
|
|
|
6775 22
|
|
|
6776
|
|
|
6777 > <Rings>
|
|
|
6778 2
|
|
|
6779
|
|
|
6780 > <AromaticRings>
|
|
|
6781 1
|
|
|
6782
|
|
|
6783 > <MolecularVolume>
|
|
|
6784 300.67
|
|
|
6785
|
|
|
6786 > <RotatableBonds>
|
|
|
6787 5
|
|
|
6788
|
|
|
6789 > <HydrogenBondDonors>
|
|
|
6790 2
|
|
|
6791
|
|
|
6792 > <HydrogenBondAcceptors>
|
|
|
6793 5
|
|
|
6794
|
|
|
6795 > <SLogP>
|
|
|
6796 4.06
|
|
|
6797
|
|
|
6798 > <SMR>
|
|
|
6799 89.26
|
|
|
6800
|
|
|
6801 > <TPSA>
|
|
|
6802 61.80
|
|
|
6803
|
|
|
6804 > <Fsp3Carbons>
|
|
|
6805 0.53
|
|
|
6806
|
|
|
6807 > <Sp3Carbons>
|
|
|
6808 8
|
|
|
6809
|
|
|
6810 > <MolecularComplexity>
|
|
|
6811 66
|
|
|
6812
|
|
|
6813 > <PathLengthFingerprints>
|
|
|
6814 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;131;NumericalValues;IDsAndValuesString;C Cl N O C:C C=O CC CCl CN CO C:C:C C:CC C:CCl C:CO CC=O CCC CCN CNC COC NC=O C:C:C:C C:C:CC C:C:CCl C:C:CO C:CC=O C:CCN C:COC CC:CO CCCC CCCN CCNC CNC=O ClC:CO NCCN C:C:C:C:C C:C:C:CC C:C:C:CCl C:C:C:CO C:C:CC=O C:C:CCN C:C:COC C:CCNC CC:C:CCl CC:COC CCCCC CCCCN CCCNC CCNC=O CCNCC CNCCN COC:CCl ClC:C:CCl NCC:CO O=CC:CO OC:C:CO C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CCl C:C:C:C:CO C:C:C:CC=O C:C:C:CCN C:C:C:COC C:C:CCNC C:CCNCC CCCCCN CCCCNC CCCNC=O CCCNCC CCNCCN CNCC:CO CNCCNC COC:C:CO COC:CC=O COC:CCN ClC:C:C:CO ClC:C:CC=O ClC:C:CCN NCCNC=O C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CCl C:C:C:C:C:CO C:C:C:C:CC=O C:C:C:C:CCN C:C:C:C:COC C:C:C:CCNC C:C:CCNCC C:CCNCCC C:CCNCCN CC:C:C:C:CCl CCCCCNC CCCCNC=O CCCCNCC CCNCC:CO CCNCCNC CNCC:C:CCl CNCC:COC CNCCCCN CNCCNC=O COC:C:C:CCl ClC:C:C:C:CCl NCCCCCN OC:C:C:C:CO C:C:C:C:C:CC=O C:C:C:C:C:CCN C:C:C:C:C:COC C:C:C:C:CCNC C:C:C:CCNCC C:C:CCNCCC C:C:CCNCCN C:CCNCCCC C:CCNCCNC CC:C:C:C:C:C:C CC:C:C:C:C:CO CCCCCNC=O CCCCCNCC CCCNCC:CO CCNCC:C:CCl CCNCC:COC CCNCCCCN CCNCCNC=O CCNCCNCC CNCCCCCN COC:C:C:C:CO ClC:C:C:C:C:C:C ClC:C:C:C:C:CO ClC:C:C:C:CC=O ClC:C:C:C:CCN NCCCCCNC NCCNCC:CO OC:C:C:C:C:C:C;15 2 2 3 6 1 6 2 5 3 6 2 4 4 1 3 6 4 1 1 6 2 4 4 2 2 2 2 2 3 10 1 2 1 6 2 4 4 2 2 2 2 2 1 1 2 3 1 5 3 1 1 2 2 1 1 2 4 4 2 2 2 2 2 2 3 1 3 3 2 2 1 1 1 4 2 2 1 1 1 2 2 2 2 2 2 2 2 2 2 3 1 2 2 4 2 1 1 2 2 1 1 1 1 1 1 2 2 2 2 2 4 1 2 1 2 2 2 1 1 2 2 1 1 2 2 2 2 2 2 2
|
|
|
6815
|
|
|
6816 $$$$
|
|
|
6817 Clotixamide
|
|
|
6818 NPC 12051113412D
|
|
|
6819
|
|
|
6820 30 33 0 0 0 0 999 V2000
|
|
|
6821 -1.3813 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6822 -2.0958 -1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6823 -0.6668 -1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6824 -1.3813 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6825 -2.0958 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6826 -2.8103 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6827 -0.6668 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6828 0.0476 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6829 -0.6668 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6830 -1.3813 -2.7225 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6831 -2.8103 -2.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6832 -3.5247 -1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6833 0.0476 -2.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6834 0.7621 -1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6835 -0.6668 0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6836 -3.5247 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6837 -4.2392 -1.0725 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6838 0.7621 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6839 0.0476 1.4025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6840 0.7621 0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6841 0.0476 2.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6842 1.4766 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6843 0.7621 2.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6844 1.4766 2.2275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6845 2.1910 2.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6846 2.9055 2.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6847 3.6200 2.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6848 4.3345 2.2275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6849 3.6200 3.4650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6850 5.0489 2.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6851 1 2 1 0 0 0 0
|
|
|
6852 1 3 1 0 0 0 0
|
|
|
6853 1 4 2 0 0 0 0
|
|
|
6854 2 5 1 0 0 0 0
|
|
|
6855 2 6 2 0 0 0 0
|
|
|
6856 3 7 2 0 0 0 0
|
|
|
6857 3 8 1 0 0 0 0
|
|
|
6858 4 9 1 0 0 0 0
|
|
|
6859 5 10 1 0 0 0 0
|
|
|
6860 5 11 2 0 0 0 0
|
|
|
6861 6 12 1 0 0 0 0
|
|
|
6862 7 13 1 0 0 0 0
|
|
|
6863 8 14 2 0 0 0 0
|
|
|
6864 9 15 1 0 0 0 0
|
|
|
6865 11 16 1 0 0 0 0
|
|
|
6866 12 17 1 0 0 0 0
|
|
|
6867 13 18 2 0 0 0 0
|
|
|
6868 15 19 1 0 0 0 0
|
|
|
6869 19 20 1 0 0 0 0
|
|
|
6870 19 21 1 0 0 0 0
|
|
|
6871 20 22 1 0 0 0 0
|
|
|
6872 21 23 1 0 0 0 0
|
|
|
6873 22 24 1 0 0 0 0
|
|
|
6874 24 25 1 0 0 0 0
|
|
|
6875 25 26 1 0 0 0 0
|
|
|
6876 26 27 1 0 0 0 0
|
|
|
6877 27 28 1 0 0 0 0
|
|
|
6878 27 29 2 0 0 0 0
|
|
|
6879 28 30 1 0 0 0 0
|
|
|
6880 7 10 1 0 0 0 0
|
|
|
6881 12 16 2 0 0 0 0
|
|
|
6882 14 18 1 0 0 0 0
|
|
|
6883 23 24 1 0 0 0 0
|
|
|
6884 M END
|
|
|
6885 > <Name>
|
|
|
6886 Clotixamide
|
|
|
6887
|
|
|
6888 > <MolecularFormula>
|
|
|
6889 C24H28ClN3OS
|
|
|
6890
|
|
|
6891 > <MolecularWeight>
|
|
|
6892 442.02
|
|
|
6893
|
|
|
6894 > <ExactMass>
|
|
|
6895 441.1642
|
|
|
6896
|
|
|
6897 > <HeavyAtoms>
|
|
|
6898 30
|
|
|
6899
|
|
|
6900 > <Rings>
|
|
|
6901 4
|
|
|
6902
|
|
|
6903 > <AromaticRings>
|
|
|
6904 2
|
|
|
6905
|
|
|
6906 > <MolecularVolume>
|
|
|
6907 406.91
|
|
|
6908
|
|
|
6909 > <RotatableBonds>
|
|
|
6910 6
|
|
|
6911
|
|
|
6912 > <HydrogenBondDonors>
|
|
|
6913 1
|
|
|
6914
|
|
|
6915 > <HydrogenBondAcceptors>
|
|
|
6916 4
|
|
|
6917
|
|
|
6918 > <SLogP>
|
|
|
6919 6.09
|
|
|
6920
|
|
|
6921 > <SMR>
|
|
|
6922 128.22
|
|
|
6923
|
|
|
6924 > <TPSA>
|
|
|
6925 35.58
|
|
|
6926
|
|
|
6927 > <Fsp3Carbons>
|
|
|
6928 0.38
|
|
|
6929
|
|
|
6930 > <Sp3Carbons>
|
|
|
6931 9
|
|
|
6932
|
|
|
6933 > <MolecularComplexity>
|
|
|
6934 66
|
|
|
6935
|
|
|
6936 > <PathLengthFingerprints>
|
|
|
6937 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;155;NumericalValues;IDsAndValuesString;C Cl N O S C:C C=C C=O CC CCl CN CS C:C:C C:CC C:CCl C:CS C=CC CC=O CCC CCN CNC CSC NC=O C:C:C:C C:C:CC C:C:CCl C:C:CS C:CC=C C:CCC C:CSC C=CCC CC:CS CC=CC CCC=O CCCN CCNC CNC=O NCCN C:C:C:C:C C:C:C:CC C:C:C:CCl C:C:C:CS C:C:CC=C C:C:CCC C:C:CSC C:CC=CC C:CCC:C C:CSC:C C=CC:CS C=CCCN CC:C:CCl CC:CSC CC=CCC CCC:CS CCCNC CCNCC CNCCN NCCC=O NCCCN C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CCl C:C:C:C:CS C:C:C:CC=C C:C:C:CCC C:C:C:CSC C:C:CC=CC C:C:CCC:C C:C:CSC:C C:CC=CCC C:CCC:CS C:CSC:CC C=CC:C:CCl C=CC:CSC C=CCCNC CC=CC:CS CC=CCCN CCC:C:CCl CCCNCC CCNCCN CNCCC=O CNCCCN CNCCNC ClC:C:C:CS C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CCl C:C:C:C:C:CS C:C:C:C:CC=C C:C:C:C:CCC C:C:C:C:CSC C:C:C:CC=CC C:C:C:CCC:C C:C:C:CSC:C C:C:CC=CCC C:C:CCC:C:C C:C:CCC:CS C:C:CSC:C:C C:C:CSC:CC C:CC=CCCN C:CCC:C:CCl C:CCC:CSC C:CSC:CC=C C:CSC:CCC C=CCCNCC CC:C:C:C:CCl CC=CC:C:CCl CC=CC:CSC CC=CCCNC CCC=CC:CS CCCNCCN CCNCCC=O CCNCCCN CCNCCNC CNCCCNC CSC:C:C:CCl C:C:C:C:C:CC=C C:C:C:C:C:CCC C:C:C:C:C:CSC C:C:C:C:CC=CC C:C:C:C:CCC:C C:C:C:C:CSC:C C:C:C:CC=CCC C:C:C:CCC:C:C C:C:C:CCC:CS C:C:C:CSC:C:C C:C:C:CSC:CC C:C:CC=CCCN C:C:CCC:C:CCl C:C:CCC:CSC C:C:CSC:CC=C C:C:CSC:CCC C:CC=CCCNC C:CCC:CSC:C C:CSC:C:C:CCl C:CSC:CC=CC C=CC:C:C:C:CCl C=CC:CSC:CC C=CCCNCCN CC:C:C:C:C:C:C CC:C:C:C:C:CS CC=CCCNCC CCC:C:C:C:CCl CCC=CC:C:CCl CCC=CC:CSC CCCNCCNC CCNCCCNC CCNCCNCC CNCCNCCN ClC:C:C:C:C:C:C ClC:C:CCC:CS NCCC=CC:CS NCCCNCCN NCCNCCC=O SC:C:C:C:C:C:C;24 1 3 1 1 12 1 1 8 1 8 2 12 4 2 4 3 1 3 7 7 1 1 12 4 2 4 4 4 4 1 2 2 1 3 13 1 2 12 4 2 4 4 4 4 4 4 4 2 1 1 2 2 2 5 6 8 1 1 2 4 2 4 4 4 4 4 8 8 4 2 3 1 2 2 2 2 1 4 5 2 3 6 2 2 2 1 2 4 4 4 4 8 8 4 4 2 4 4 4 2 1 3 2 2 1 1 2 4 2 4 2 2 11 2 2 2 2 2 4 8 8 4 8 2 8 4 4 2 2 4 4 8 2 4 3 1 1 2 2 2 4 1 1 2 8 2 4 2 1 1 2 2 2 2
|
|
|
6938
|
|
|
6939 $$$$
|
|
|
6940 Rapacuronium
|
|
|
6941 NPC 12051113412D
|
|
|
6942
|
|
|
6943 43 48 0 0 1 0 999 V2000
|
|
|
6944 3.8077 -2.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6945 3.0007 -2.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6946 2.7458 -1.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6947 3.2978 -1.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6948 1.9388 -1.8281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6949 1.6839 -1.0435 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
6950 2.1688 -0.3761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
6951 1.6839 0.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6952 0.8992 0.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6953 0.1848 0.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6954 0.1848 1.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6955 -0.5297 1.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6956 -1.2442 1.2739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
6957 -1.9587 1.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6958 -2.6731 1.2739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
6959 -3.3876 1.6864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6960 -3.3876 2.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6961 -2.6731 2.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6962 -4.1021 2.9239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6963 -2.6731 0.4489 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
6964 -1.9587 0.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6965 -1.2442 0.4489 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
6966 -1.2442 -0.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6967 -0.5297 0.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6968 -0.5297 -0.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6969 0.1848 -1.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6970 0.8992 -0.7886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
6971 0.8405 -1.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6972 -3.3876 0.0364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6973 -4.1021 0.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6974 -4.8165 0.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6975 -4.8165 -0.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6976 -4.1021 -1.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6977 -3.3876 -0.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6978 2.9938 -0.3761 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
|
6979 2.5813 0.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6980 1.8668 0.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6981 1.8668 1.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6982 3.4063 -1.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6983 4.2313 -1.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6984 4.6438 -0.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6985 4.2313 0.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6986 3.4063 0.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6987 1 2 1 0 0 0 0
|
|
|
6988 2 3 1 0 0 0 0
|
|
|
6989 3 4 2 0 0 0 0
|
|
|
6990 3 5 1 0 0 0 0
|
|
|
6991 6 5 1 1 0 0 0
|
|
|
6992 6 7 1 0 0 0 0
|
|
|
6993 7 8 1 1 0 0 0
|
|
|
6994 8 9 1 0 0 0 0
|
|
|
6995 9 10 1 0 0 0 0
|
|
|
6996 10 11 1 0 0 0 0
|
|
|
6997 11 12 1 0 0 0 0
|
|
|
6998 12 13 1 0 0 0 0
|
|
|
6999 13 14 1 1 0 0 0
|
|
|
7000 14 15 1 0 0 0 0
|
|
|
7001 15 16 1 1 0 0 0
|
|
|
7002 16 17 1 0 0 0 0
|
|
|
7003 17 18 1 0 0 0 0
|
|
|
7004 17 19 2 0 0 0 0
|
|
|
7005 15 20 1 0 0 0 0
|
|
|
7006 20 21 1 1 0 0 0
|
|
|
7007 21 22 1 0 0 0 0
|
|
|
7008 13 22 1 0 0 0 0
|
|
|
7009 22 23 1 1 0 0 0
|
|
|
7010 22 24 1 0 0 0 0
|
|
|
7011 10 24 1 0 0 0 0
|
|
|
7012 24 25 1 0 0 0 0
|
|
|
7013 25 26 1 0 0 0 0
|
|
|
7014 26 27 1 0 0 0 0
|
|
|
7015 6 27 1 0 0 0 0
|
|
|
7016 9 27 1 0 0 0 0
|
|
|
7017 27 28 1 6 0 0 0
|
|
|
7018 20 29 1 0 0 0 0
|
|
|
7019 29 30 1 0 0 0 0
|
|
|
7020 30 31 1 0 0 0 0
|
|
|
7021 31 32 1 0 0 0 0
|
|
|
7022 32 33 1 0 0 0 0
|
|
|
7023 33 34 1 0 0 0 0
|
|
|
7024 29 34 1 0 0 0 0
|
|
|
7025 7 35 1 0 0 0 0
|
|
|
7026 35 36 1 0 0 0 0
|
|
|
7027 36 37 1 0 0 0 0
|
|
|
7028 37 38 2 0 0 0 0
|
|
|
7029 35 39 1 0 0 0 0
|
|
|
7030 39 40 1 0 0 0 0
|
|
|
7031 40 41 1 0 0 0 0
|
|
|
7032 41 42 1 0 0 0 0
|
|
|
7033 42 43 1 0 0 0 0
|
|
|
7034 35 43 1 0 0 0 0
|
|
|
7035 M CHG 1 35 1
|
|
|
7036 M END
|
|
|
7037 > <Name>
|
|
|
7038 Rapacuronium
|
|
|
7039
|
|
|
7040 > <MolecularFormula>
|
|
|
7041 C37H61N2O4+
|
|
|
7042
|
|
|
7043 > <MolecularWeight>
|
|
|
7044 597.89
|
|
|
7045
|
|
|
7046 > <ExactMass>
|
|
|
7047 597.4631
|
|
|
7048
|
|
|
7049 > <HeavyAtoms>
|
|
|
7050 43
|
|
|
7051
|
|
|
7052 > <Rings>
|
|
|
7053 6
|
|
|
7054
|
|
|
7055 > <AromaticRings>
|
|
|
7056 0
|
|
|
7057
|
|
|
7058 > <MolecularVolume>
|
|
|
7059 625.06
|
|
|
7060
|
|
|
7061 > <RotatableBonds>
|
|
|
7062 9
|
|
|
7063
|
|
|
7064 > <HydrogenBondDonors>
|
|
|
7065 0
|
|
|
7066
|
|
|
7067 > <HydrogenBondAcceptors>
|
|
|
7068 6
|
|
|
7069
|
|
|
7070 > <SLogP>
|
|
|
7071 9.48
|
|
|
7072
|
|
|
7073 > <SMR>
|
|
|
7074 174.63
|
|
|
7075
|
|
|
7076 > <TPSA>
|
|
|
7077 55.84
|
|
|
7078
|
|
|
7079 > <Fsp3Carbons>
|
|
|
7080 0.89
|
|
|
7081
|
|
|
7082 > <Sp3Carbons>
|
|
|
7083 33
|
|
|
7084
|
|
|
7085 > <MolecularComplexity>
|
|
|
7086 58
|
|
|
7087
|
|
|
7088 > <PathLengthFingerprints>
|
|
|
7089 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;94;NumericalValues;IDsAndValuesString;C N O C=C C=O CC CN CO C=CC CC=O CCC CCN CCO CNC COC O=CO C=CCN CCC=O CCCC CCCN CCCO CCNC CCOC COC=O NCCO C=CCNC CCCCC CCCCN CCCCO CCCNC CCCOC CCNCC CCOC=O CCOCC CNCCO COCCN C=CCNCC CCCCCC CCCCCN CCCCCO CCCCNC CCCCOC CCCNCC CCCOC=O CCCOCC CCNCCO CCOCCN CNCCOC NCCOC=O C=CCNCCC C=CCNCCO CCCCCCC CCCCCCN CCCCCCO CCCCCNC CCCCCOC CCCCNCC CCCCOC=O CCCCOCC CCCNCCC CCCNCCO CCCOCCC CCCOCCN CCNCCOC CCOCCNC CNCCOC=O NCCCCCC NCCCCCO OCCCCCC C=CCNCCCC C=CCNCCOC CCCCCCCC CCCCCCCN CCCCCCCO CCCCCCNC CCCCCCOC CCCCCNCC CCCCCOC=O CCCCCOCC CCCCNCCC CCCCNCCO CCCCOCCC CCCNCCOC CCCOCCNC CCNCCOC=O CCNCCOCC CNCCCCCC CNCCCCCN CNCCCCCO COCCCCCC COCCCCCN NCCCCCCC NCCCCCCO OCCCCCCC;37 2 4 1 2 34 7 4 1 2 42 9 6 9 2 2 1 1 56 8 7 23 6 2 2 3 70 13 7 20 7 14 4 4 5 2 4 76 15 12 29 7 20 6 8 5 2 5 2 4 1 100 15 12 38 12 33 7 7 8 4 4 1 5 5 5 1 1 5 7 1 129 19 20 37 12 38 12 12 26 4 4 4 3 5 5 3 3 3 5 1 1 1 3
|
|
|
7090
|
|
|
7091 $$$$
|
|
|
7092 Atropine n-oxide
|
|
|
7093 NPC 12051113412D
|
|
|
7094
|
|
|
7095 22 24 0 0 1 0 999 V2000
|
|
|
7096 0.8111 0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7097 0.4999 -0.1173 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
|
7098 -0.3203 -0.0281 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
|
|
|
7099 1.0605 -0.5572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
7100 0.7400 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7101 0.1197 -1.6427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7102 0.6396 -0.9304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
7103 1.6113 -0.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7104 2.1275 -1.3591 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
7105 1.9893 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7106 2.5393 -2.0740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7107 2.1261 -2.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7108 1.3011 -2.7872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7109 2.5379 -3.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7110 3.3629 -3.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7111 3.7747 -4.2186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7112 2.1247 -4.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7113 2.5365 -4.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7114 2.1233 -5.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7115 1.2983 -5.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7116 0.8865 -4.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7117 1.2997 -4.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7118 1 2 1 0 0 0 0
|
|
|
7119 2 3 1 0 0 0 0
|
|
|
7120 2 4 1 0 0 0 0
|
|
|
7121 4 5 1 0 0 0 0
|
|
|
7122 5 6 1 0 0 0 0
|
|
|
7123 6 7 1 0 0 0 0
|
|
|
7124 2 7 1 0 0 0 0
|
|
|
7125 7 8 1 1 0 0 0
|
|
|
7126 8 9 1 0 0 0 0
|
|
|
7127 9 10 1 0 0 0 0
|
|
|
7128 4 10 1 6 0 0 0
|
|
|
7129 9 11 1 1 0 0 0
|
|
|
7130 11 12 1 0 0 0 0
|
|
|
7131 12 13 2 0 0 0 0
|
|
|
7132 12 14 1 0 0 0 0
|
|
|
7133 14 15 1 0 0 0 0
|
|
|
7134 15 16 1 0 0 0 0
|
|
|
7135 14 17 1 0 0 0 0
|
|
|
7136 17 18 2 0 0 0 0
|
|
|
7137 18 19 1 0 0 0 0
|
|
|
7138 19 20 2 0 0 0 0
|
|
|
7139 20 21 1 0 0 0 0
|
|
|
7140 21 22 2 0 0 0 0
|
|
|
7141 17 22 1 0 0 0 0
|
|
|
7142 M CHG 2 2 1 3 -1
|
|
|
7143 M END
|
|
|
7144 > <Name>
|
|
|
7145 Atropine n-oxide
|
|
|
7146
|
|
|
7147 > <MolecularFormula>
|
|
|
7148 C17H23NO4
|
|
|
7149
|
|
|
7150 > <MolecularWeight>
|
|
|
7151 305.37
|
|
|
7152
|
|
|
7153 > <ExactMass>
|
|
|
7154 305.1627
|
|
|
7155
|
|
|
7156 > <HeavyAtoms>
|
|
|
7157 22
|
|
|
7158
|
|
|
7159 > <Rings>
|
|
|
7160 3
|
|
|
7161
|
|
|
7162 > <AromaticRings>
|
|
|
7163 1
|
|
|
7164
|
|
|
7165 > <MolecularVolume>
|
|
|
7166 290.28
|
|
|
7167
|
|
|
7168 > <RotatableBonds>
|
|
|
7169 5
|
|
|
7170
|
|
|
7171 > <HydrogenBondDonors>
|
|
|
7172 1
|
|
|
7173
|
|
|
7174 > <HydrogenBondAcceptors>
|
|
|
7175 5
|
|
|
7176
|
|
|
7177 > <SLogP>
|
|
|
7178 3.09
|
|
|
7179
|
|
|
7180 > <SMR>
|
|
|
7181 83.77
|
|
|
7182
|
|
|
7183 > <TPSA>
|
|
|
7184 69.59
|
|
|
7185
|
|
|
7186 > <Fsp3Carbons>
|
|
|
7187 0.59
|
|
|
7188
|
|
|
7189 > <Sp3Carbons>
|
|
|
7190 10
|
|
|
7191
|
|
|
7192 > <MolecularComplexity>
|
|
|
7193 67
|
|
|
7194
|
|
|
7195 > <PathLengthFingerprints>
|
|
|
7196 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;117;NumericalValues;IDsAndValuesString;C N O C:C C=O CC CN CO NO C:C:C C:CC CC=O CCC CCN CCO CNC CNO COC O=CO C:C:C:C C:C:CC C:CCC CCC=O CCCC CCCN CCCO CCNC CCNO CCOC COC=O C:C:C:C:C C:C:C:CC C:C:CCC C:CCC=O C:CCCO CCCCC CCCCN CCCCO CCCNC CCCNO CCCOC CCNCC CCOC=O CCOCC NCCCO O=CCCO OCCCO C:C:C:C:C:C C:C:C:C:CC C:C:C:CCC C:C:CCC=O C:C:CCCO C:CCCOC CCCCCC CCCCCN CCCCCO CCCCNC CCCCNO CCCCOC CCCNCC CCCOC=O CCCOCC CNCCCO COCCCN COCCCO OCCCNO C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:CCC C:C:C:CCC=O C:C:C:CCCO C:C:CCCOC C:CCCOCC CCCCCCC CCCCCCN CCCCCCO CCCCCNC CCCCCNO CCCCCOC CCCCOC=O CCCCOCC CCCOCCC CCNCCCO CCOCCCN CCOCCCO CNCCCCN CNCCCOC COCCCNO NCCCOC=O ONCCCCN C:C:C:C:C:CCC C:C:C:C:CCC=O C:C:C:C:CCCO C:C:C:CCCOC C:C:CCCOCC C:CCCOCCC CC:C:C:C:C:C:C CCCCCCCC CCCCCCCN CCCCCCCO CCCCCCNC CCCCCCNO CCCCCCOC CCCCCOC=O CCCCCOCC CCCCOCCC CCCOCCCN CCCOCCCO CCNCCCOC CCOCCCNC CCOCCCNO CNCCCCCN CNCCCOC=O NCCCCCCO O=COCCCNO OCCCNCCC ONCCCCCN;17 1 4 6 1 10 3 3 1 6 2 1 10 4 4 3 3 1 1 6 2 4 2 7 4 6 8 4 3 1 6 2 4 2 4 7 3 2 6 4 4 3 2 2 2 1 1 1 2 4 2 4 2 7 3 2 4 3 2 2 2 6 4 2 1 2 1 1 4 2 4 2 4 1 4 2 6 3 2 2 2 4 3 2 2 1 4 2 2 1 2 2 4 2 4 4 1 1 1 1 8 4 2 2 2 4 4 2 3 4 2 1 4 2 2 1 1
|
|
|
7197
|
|
|
7198 $$$$
|
|
|
7199 Cefovecin
|
|
|
7200 NPC 12051113412D
|
|
|
7201
|
|
|
7202 31 34 0 0 0 0 999 V2000
|
|
|
7203 3.1170 -1.1591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7204 2.3908 -1.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7205 1.6887 -1.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7206 1.7129 -0.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7207 2.4390 0.0987 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7208 3.1411 -0.3344 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
7209 3.9657 -0.3586 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
7210 3.9417 -1.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7211 2.3667 -2.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7212 1.6405 -2.7666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7213 3.0688 -2.8083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7214 0.2189 -1.1513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7215 0.9625 -1.5088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
7216 0.8523 -2.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7217 0.0406 -2.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7218 -0.3508 -1.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7219 4.5078 -1.7834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7220 4.5659 0.2075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7221 5.3562 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7222 5.5463 -0.8320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7223 5.9564 0.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7224 6.7466 0.3002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7225 7.3468 0.8662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7226 7.1567 1.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7227 5.0723 2.4800 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7228 5.8751 2.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7229 6.3039 1.9653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7230 5.7662 1.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7231 5.0050 1.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7232 6.1930 3.4313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7233 3.3778 0.4559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7234 1 2 1 0 0 0 0
|
|
|
7235 2 3 2 0 0 0 0
|
|
|
7236 3 4 1 0 0 0 0
|
|
|
7237 4 5 1 0 0 0 0
|
|
|
7238 5 6 1 0 0 0 0
|
|
|
7239 6 7 1 0 0 0 0
|
|
|
7240 7 8 1 0 0 0 0
|
|
|
7241 1 8 1 0 0 0 0
|
|
|
7242 1 6 1 0 0 0 0
|
|
|
7243 9 10 2 0 0 0 0
|
|
|
7244 9 11 1 0 0 0 0
|
|
|
7245 2 9 1 0 0 0 0
|
|
|
7246 12 13 1 0 0 0 0
|
|
|
7247 13 14 1 0 0 0 0
|
|
|
7248 14 15 1 0 0 0 0
|
|
|
7249 15 16 1 0 0 0 0
|
|
|
7250 12 16 1 0 0 0 0
|
|
|
7251 13 3 1 6 0 0 0
|
|
|
7252 8 17 2 0 0 0 0
|
|
|
7253 19 20 2 0 0 0 0
|
|
|
7254 19 21 1 0 0 0 0
|
|
|
7255 23 24 1 0 0 0 0
|
|
|
7256 22 23 1 0 0 0 0
|
|
|
7257 21 22 2 0 0 0 0
|
|
|
7258 25 26 1 0 0 0 0
|
|
|
7259 26 27 2 0 0 0 0
|
|
|
7260 27 28 1 0 0 0 0
|
|
|
7261 28 29 2 0 0 0 0
|
|
|
7262 25 29 1 0 0 0 0
|
|
|
7263 26 30 1 0 0 0 0
|
|
|
7264 21 28 1 0 0 0 0
|
|
|
7265 18 19 1 0 0 0 0
|
|
|
7266 7 18 1 6 0 0 0
|
|
|
7267 6 31 1 1 0 0 0
|
|
|
7268 M END
|
|
|
7269 > <Name>
|
|
|
7270 Cefovecin
|
|
|
7271
|
|
|
7272 > <MolecularFormula>
|
|
|
7273 C17H19N5O6S2
|
|
|
7274
|
|
|
7275 > <MolecularWeight>
|
|
|
7276 453.49
|
|
|
7277
|
|
|
7278 > <ExactMass>
|
|
|
7279 453.0777
|
|
|
7280
|
|
|
7281 > <HeavyAtoms>
|
|
|
7282 30
|
|
|
7283
|
|
|
7284 > <Rings>
|
|
|
7285 4
|
|
|
7286
|
|
|
7287 > <AromaticRings>
|
|
|
7288 1
|
|
|
7289
|
|
|
7290 > <MolecularVolume>
|
|
|
7291 368.60
|
|
|
7292
|
|
|
7293 > <RotatableBonds>
|
|
|
7294 6
|
|
|
7295
|
|
|
7296 > <HydrogenBondDonors>
|
|
|
7297 3
|
|
|
7298
|
|
|
7299 > <HydrogenBondAcceptors>
|
|
|
7300 11
|
|
|
7301
|
|
|
7302 > <SLogP>
|
|
|
7303 1.42
|
|
|
7304
|
|
|
7305 > <SMR>
|
|
|
7306 111.25
|
|
|
7307
|
|
|
7308 > <TPSA>
|
|
|
7309 158.51
|
|
|
7310
|
|
|
7311 > <Fsp3Carbons>
|
|
|
7312 0.47
|
|
|
7313
|
|
|
7314 > <Sp3Carbons>
|
|
|
7315 8
|
|
|
7316
|
|
|
7317 > <MolecularComplexity>
|
|
|
7318 83
|
|
|
7319
|
|
|
7320 > <PathLengthFingerprints>
|
|
|
7321 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;424;NumericalValues;IDsAndValuesString;C N O S C:C C:N C:S C=C C=N C=O CC CN CO CS NO C:C:N C:C:S C:CC C:N:C C:S:C C=CC C=CN C=NO CC:N CC=N CC=O CCC CCN CCO CCS CNC COC CON CSC N:C:S N:CN NC:S NC=O NCS O=CO C:C:N:C C:C:S:C C:CC=N C:CCC C:N:C:S C:N:CC C:N:CN C:S:C:N C:S:CN C=CC=O C=CCC C=CCO C=CCS C=CNC C=NOC CC:C:S CC=CC CC=CN CC=NO CCC:N CCC=O CCCC CCCN CCCO CCCS CCNC CCOC CCSC CNC=O CNCS CSCN N:C:C:S N:CC=N N=CC=O N=CCN NCC=O NCCN NCCO NCCS C:C:N:CN C:C:S:CN C:CC=NO C:CCC=O C:CCCN C:N:C:C:S C:N:CC=N C:N:CCC C:S:C:CC C=CCCC C=CCOC C=CCSC C=CNC=O C=CNCC C=CNCS CC:N:C:S CC:N:CN CC=CC=O CC=CCC CC=CCO CC=CCS CC=CNC CC=NOC CCC:C:S CCC=CN CCCCC CCCCO CCCCS CCCNC CCCOC CCCSC CCNC=O CCNCC CCNCS CCOCC CCSCC CCSCN CNCC=N CNCC=O CNCCN CNCCO CNCCS CNCSC CSCCN N:CC=NO N:CCC=O N:CCCN N=CC:C:S NC=CCO NC=CCS NCC=NO NCCC=O NCCCS O=CC=NO O=CCCS O=CNCS OCCCS C:C:N:C:S:C C:CC=NOC C:CCCNC C:N:CC=NO C:N:CCC=O C:N:CCCN C:S:C:CC=N C:S:C:CCC C:S:C:N:CC C=CCCCC C=CCOCC C=CCSCC C=CCSCN C=CNCCC C=CNCCN CC:C:S:CN CC=CCCC CC=CCOC CC=CCSC CC=CNC=O CC=CNCC CC=CNCS CCC:N:C:S CCC:N:CN CCC=CC=O CCC=CCO CCC=CNC CCCC=CN CCCCCC CCCCCS CCCCOC CCCCSC CCCNCC CCCOCC CCCSCC CCCSCN CCNCC=N CCNCC=O CCNCCN CCNCCO CCNCCS CCNCSC CCSCCN CCSCNC CNC=CCO CNC=CCS CNCC=NO CNCCC:N CNCCC=O CNCCCN CNCCCS CNCCNC CNCCSC COCC=CN COCCCS CON=CC:N CON=CC=O CON=CCN CSCCC=O CSCCCN CSCCCO CSCNC=O N=CC:N:C:S N=CC:N:CN NC:N:C:C:S NCCC:C:S NCCNC=O NCCNCC NCCNCS O=CC=CCO O=CC=CCS O=CCC:C:S O=CCCNC O=CCNC=O O=CCNCS O=CNCCO O=CNCCS OCC=CCO OCC=CCS OCCNCS ON=CC:C:S SCCCNC C:CCCNCC C:N:CC=NOC C:N:CCCNC C:S:C:CC=NO C:S:C:CCC=O C:S:C:CCCN C:S:C:N:CC=N C:S:C:N:CCC C=CCOCCC C=CCSCCC C=CCSCCN C=CCSCNC C=CNCCC=O C=CNCCCN C=CNCCCS C=CNCCNC CC:C:S:C:N:C CC=CCCCC CC=CCOCC CC=CCSCC CC=CCSCN CC=CNCCC CC=CNCCN CCC:C:S:CN CCC=CNC=O CCC=CNCC CCC=CNCS CCCC=CC=O CCCC=CCO CCCC=CNC CCCCC=CN CCCCCCS CCCCCOC CCCCCSC CCCCSCC CCCCSCN CCCNCC=O CCCNCCN CCCNCCO CCCNCCS CCCOCCC CCCSCCC CCCSCCN CCCSCNC CCNC=CCO CCNC=CCS CCNCC=NO CCNCCC:N CCNCCC=O CCNCCCN CCNCCCS CCNCCNC CCNCCSC CCOCC=CN CCOCCCS CCSCC=CN CCSCCC=O CCSCCCN CCSCCCO CCSCCNC CCSCNC=O CNC=CCOC CNCC=NOC CNCCC:C:S CNCCCSC CNCCNC=O CNCCNCC CNCCNCS COCC=CC=O COCC=CCO COCCCSC CON=CC:C:S CSCC=CC=O CSCC=CCO CSCCCNC CSCCNC=O CSCNCC=O CSCNCCN CSCNCCO N=CC:C:S:CN N=CCNCC=O N=CCNCCN N=CCNCCS NC:N:C:C:S:C NC:N:CC=NO NC:N:CCC=O NC:N:CCCN NCCC:N:C:S NCCNCC=O NCCNCCO NCSCCCO O=CCC:N:C:S O=CNC=CCO O=CNC=CCS OCC=CNCS ON=CC:N:C:S C:CCCNCC=O C:CCCNCCN C:CCCNCCS C:N:CCCNCC C:S:C:CC=NOC C:S:C:CCCNC C:S:C:N:CC=NO C:S:C:N:CCC=O C:S:C:N:CCCN C=CCCCCOC C=CCSCCC=O C=CCSCCCN C=CCSCCNC C=CCSCNC=O C=CNCCNC=O C=CNCCNCC CC=CCOCCC CC=CCSCCC CC=CCSCCN CC=CCSCNC CC=CNCCC=O CC=CNCCCN CC=CNCCCS CC=CNCCNC CC=CNCSCC CCC:C:S:C:N:C CCC=CNCCC CCC=CNCCN CCCC=CNC=O CCCC=CNCC CCCC=CNCS CCCCC=CC=O CCCCC=CCO CCCCC=CNC CCCCCCOC CCCCCCSC CCCCCSCC CCCCCSCN CCCCSCCC CCCCSCCN CCCCSCNC CCCNC=CCO CCCNCCNC CCCNCCSC CCCOCC=CN CCCOCCCS CCCSCCC=O CCCSCCCN CCCSCCCO CCCSCCNC CCCSCNC=O CCCSCNCC CCNC=CCOC CCNC=CCSC CCNCC=NOC CCNCCC:C:S CCNCCCSC CCNCCNC=O CCNCCNCC CCNCCNCS CCNCCSCC CCOCC=CC=O CCOCC=CCO CCOCC=CNC CCOCCCSC CCSCC=CC=O CCSCC=CCO CCSCCCNC CCSCCCOC CCSCCNC=O CCSCNCCN CNC=CCSCN CNCCC:N:C:S CNCCC:N:CN CNCCNCC=N CNCCNCC=O CNCCNCCO CNCCNCSC CNCSCCCO COCC=CNC=O COCC=CNCS COCCCSCN CON=CC:N:C:S CON=CC:N:CN CSCCNCC=N N:CCCNCC=O N:CCCNCCN N:CCCNCCS N=CC:C:S:C:N:C NC:S:C:CC=NO NC:S:C:CCC=O NC:S:C:CCCN NC=CCSCCN NCCNC=CCO NCCNC=CCS NCCNCC=NO NCCSCCCO NCSCC=CC=O NCSCC=CCO O=CCCNCC=O O=CCCNCCO O=CCNCC=NO O=CCNCCCN O=CCNCCCS O=CNCCNC=O O=CNCCNCC O=CNCCNCS OCCNCCCN OCCNCCCS ON=CCNCCS;17 5 6 2 1 2 2 1 1 3 10 6 4 2 1 1 1 1 1 1 3 1 1 1 2 3 6 6 4 2 4 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 2 2 1 2 3 2 3 2 7 3 2 3 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 3 1 4 2 1 1 2 1 1 3 1 2 3 4 1 1 1 1 1 3 5 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 4 1 1 1 1 1 2 1 1 1 1 1 3 2 2 1 2 3 4 2 1 1 1 1 2 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 4 1 1 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 2 2 1 2 2 1 1 1 5 1 1 1 1 1 1 1 1 1 2 1 1 1 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 2 2 1 4 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 3 1 1 1 1 1 1 1 1 1 2 1 2 2 1 3 3 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 3 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
|
7322
|
|
|
7323 $$$$
|
|
|
7324 Hetacillin
|
|
|
7325 NPC 12051113412D
|
|
|
7326
|
|
|
7327 28 31 0 0 0 0 999 V2000
|
|
|
7328 0.3585 -0.1679 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
7329 1.1881 -0.1679 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
7330 -0.4358 0.0678 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
7331 0.3585 -0.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7332 1.1881 -0.9879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7333 1.9758 0.0904 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7334 -0.6844 0.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7335 -1.0782 -0.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7336 -0.2356 -1.5723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7337 1.9758 -1.2430 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
7338 2.4633 -0.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7339 -1.5142 0.8426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
7340 -0.2034 1.5174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7341 -1.7693 0.0419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7342 -0.5618 -0.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7343 -1.4884 -0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7344 2.2309 -2.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7345 3.0768 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7346 3.0768 -1.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7347 -2.0308 1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7348 3.0413 -2.2050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7349 1.6723 -2.6474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7350 -1.5270 2.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7351 -2.8249 1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7352 -2.0502 2.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7353 -3.3383 2.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7354 -2.8702 2.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7355 1.1881 0.6571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7356 1 2 1 0 0 0 0
|
|
|
7357 1 3 1 1 0 0 0
|
|
|
7358 1 4 1 0 0 0 0
|
|
|
7359 2 5 1 0 0 0 0
|
|
|
7360 2 6 1 0 0 0 0
|
|
|
7361 3 7 1 0 0 0 0
|
|
|
7362 3 8 1 0 0 0 0
|
|
|
7363 4 9 2 0 0 0 0
|
|
|
7364 5 10 1 0 0 0 0
|
|
|
7365 6 11 1 0 0 0 0
|
|
|
7366 7 12 1 0 0 0 0
|
|
|
7367 7 13 2 0 0 0 0
|
|
|
7368 8 14 1 0 0 0 0
|
|
|
7369 8 15 1 0 0 0 0
|
|
|
7370 8 16 1 0 0 0 0
|
|
|
7371 10 17 1 6 0 0 0
|
|
|
7372 11 18 1 0 0 0 0
|
|
|
7373 11 19 1 0 0 0 0
|
|
|
7374 12 20 1 6 0 0 0
|
|
|
7375 17 21 1 0 0 0 0
|
|
|
7376 17 22 2 0 0 0 0
|
|
|
7377 20 23 2 0 0 0 0
|
|
|
7378 20 24 1 0 0 0 0
|
|
|
7379 23 25 1 0 0 0 0
|
|
|
7380 24 26 2 0 0 0 0
|
|
|
7381 25 27 2 0 0 0 0
|
|
|
7382 4 5 1 0 0 0 0
|
|
|
7383 10 11 1 0 0 0 0
|
|
|
7384 12 14 1 0 0 0 0
|
|
|
7385 26 27 1 0 0 0 0
|
|
|
7386 2 28 1 6 0 0 0
|
|
|
7387 M END
|
|
|
7388 > <Name>
|
|
|
7389 Hetacillin
|
|
|
7390
|
|
|
7391 > <MolecularFormula>
|
|
|
7392 C19H23N3O4S
|
|
|
7393
|
|
|
7394 > <MolecularWeight>
|
|
|
7395 389.47
|
|
|
7396
|
|
|
7397 > <ExactMass>
|
|
|
7398 389.1409
|
|
|
7399
|
|
|
7400 > <HeavyAtoms>
|
|
|
7401 27
|
|
|
7402
|
|
|
7403 > <Rings>
|
|
|
7404 4
|
|
|
7405
|
|
|
7406 > <AromaticRings>
|
|
|
7407 1
|
|
|
7408
|
|
|
7409 > <MolecularVolume>
|
|
|
7410 347.75
|
|
|
7411
|
|
|
7412 > <RotatableBonds>
|
|
|
7413 3
|
|
|
7414
|
|
|
7415 > <HydrogenBondDonors>
|
|
|
7416 2
|
|
|
7417
|
|
|
7418 > <HydrogenBondAcceptors>
|
|
|
7419 7
|
|
|
7420
|
|
|
7421 > <SLogP>
|
|
|
7422 2.84
|
|
|
7423
|
|
|
7424 > <SMR>
|
|
|
7425 103.32
|
|
|
7426
|
|
|
7427 > <TPSA>
|
|
|
7428 89.95
|
|
|
7429
|
|
|
7430 > <Fsp3Carbons>
|
|
|
7431 0.53
|
|
|
7432
|
|
|
7433 > <Sp3Carbons>
|
|
|
7434 10
|
|
|
7435
|
|
|
7436 > <MolecularComplexity>
|
|
|
7437 63
|
|
|
7438
|
|
|
7439 > <PathLengthFingerprints>
|
|
|
7440 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;237;NumericalValues;IDsAndValuesString;C N O S C:C C=O CC CN CO CS C:C:C C:CC CC=O CCC CCN CCO CCS CNC CSC NC=O NCN NCS O=CO C:C:C:C C:C:CC C:CCC C:CCN CCC=O CCCC CCCN CCCO CCCS CCNC CCSC CNC=O CNCN CNCS CSCN NCC=O NCCN NCCO NCCS C:C:C:C:C C:C:C:CC C:C:CCC C:C:CCN C:CCC=O C:CCCN C:CCNC CCCC=O CCCCO CCCNC CCCSC CCNC=O CCNCC CCNCN CCNCS CCSCC CCSCN CNCC=O CNCCN CNCCO CNCCS CNCNC CNCSC CSCCN NCNC=O O=CCCS O=CNCS OCCCS C:C:C:C:C:C C:C:C:C:CC C:C:C:CCC C:C:C:CCN C:C:CCC=O C:C:CCCN C:C:CCNC C:CCCNC C:CCNCC C:CCNCN CCCNC=O CCCNCC CCCNCS CCCSCC CCCSCN CCNCC=O CCNCCN CCNCCO CCNCCS CCNCNC CCNCSC CCSCCN CCSCNC CNCCC=O CNCCCN CNCCNC CNCCSC CSCCC=O CSCCCO CSCNC=O NCCNC=O NCCNCC NCCNCN NCCNCS NCNCC=O NCNCCS O=CCCNC O=CCNC=O O=CCNCS O=CNCCO O=CNCCS OCCNCS SCCCNC C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:CCC C:C:C:C:CCN C:C:C:CCC=O C:C:C:CCCN C:C:C:CCNC C:C:CCCNC C:C:CCNCC C:C:CCNCN C:CCCNCC C:CCNCNC CCCNCC=O CCCNCCC CCCNCCN CCCNCCO CCCNCCS CCCNCNC CCCNCSC CCCSCCC CCCSCCN CCCSCNC CCNCCC=O CCNCCCN CCNCCCS CCNCCNC CCNCCSC CCNCNC=O CCNCNCC CCNCSCC CCSCCC=O CCSCCCO CCSCCNC CCSCNC=O CNCCNC=O CNCCNCC CNCCNCN CNCCNCS CNCCSCN CNCNCC=O CNCNCCN CNCNCCS CSCCCNC CSCCNC=O CSCCNCN CSCNCCN NCCNCC=O NCCNCCN NCCNCCO NCCNCCS NCSCCC=O NCSCCCO O=CCNCNC C:C:C:C:C:CCC C:C:C:C:C:CCN C:C:C:C:CCC=O C:C:C:C:CCCN C:C:C:C:CCNC C:C:C:CCCNC C:C:C:CCNCC C:C:C:CCNCN C:C:CCCNCC C:C:CCNCNC C:CCCNCC=O C:CCCNCCN C:CCCNCCS C:CCCNCNC C:CCNCNC=O C:CCNCNCC CC:C:C:C:C:C:C CCCNCCC=O CCCNCCCN CCCNCCCS CCCNCCNC CCCNCCSC CCCSCCC=O CCCSCCCO CCCSCCNC CCCSCNC=O CCCSCNCC CCNCCNC=O CCNCCNCC CCNCCNCN CCNCCNCS CCNCCSCC CCNCCSCN CCNCNCC=O CCNCNCCN CCNCNCCS CCSCCCNC CCSCCNC=O CCSCCNCN CCSCNCC=O CCSCNCCN CCSCNCCO CNCCNCC=O CNCCNCCN CNCCNCCO CNCCNCCS CNCCNCNC CNCCNCSC CNCCSCCN CNCNCCSC CNCSCCC=O CNCSCCCO CSCCNCCN NCCNCCSC NCCSCCC=O NCCSCCCO NCNCCNC=O NCNCCNCC NCNCCNCS O=CCCNCC=O O=CCCNCCO O=CCCSCNC O=CCNCCCN O=CCNCCCS O=CNCCNC=O O=CNCCNCC O=CNCCNCS O=CNCCSCN OCCCSCNC OCCNCCCN OCCNCCCS;19 3 4 1 6 3 10 8 1 2 6 2 3 7 13 1 4 7 1 2 1 1 1 6 2 2 2 3 2 3 1 2 21 4 4 3 2 1 3 3 1 2 6 2 2 2 2 2 2 2 2 8 2 7 16 3 2 3 2 5 9 2 4 1 1 1 1 2 1 1 1 2 2 2 2 2 2 4 4 2 2 10 2 4 1 7 8 2 5 5 2 3 2 1 1 7 3 2 1 1 3 7 2 1 2 1 1 2 1 1 2 1 2 1 1 2 2 2 2 2 4 4 2 8 4 2 2 6 1 1 1 2 1 1 2 2 2 1 13 5 1 2 4 4 1 6 2 5 12 4 2 1 2 2 1 1 2 1 1 3 2 2 3 1 1 1 1 1 2 2 2 4 4 2 8 4 2 4 2 2 2 4 1 2 2 2 11 3 2 1 2 1 1 7 19 6 3 9 1 4 2 1 2 4 3 2 2 2 4 5 4 3 3 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
|
7441
|
|
|
7442 $$$$
|
|
|
7443 Reboxetine
|
|
|
7444 NPC 12051113412D
|
|
|
7445
|
|
|
7446 25 27 0 0 0 0 999 V2000
|
|
|
7447 -0.3723 -0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7448 -0.3734 -1.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7449 0.3414 -1.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7450 1.0578 -1.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7451 1.0550 -0.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7452 0.3396 0.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7453 0.3412 -2.3485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7454 -0.3734 -2.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7455 -0.3736 -3.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7456 1.7730 -1.5216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7457 2.4868 -1.1079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
7458 3.2019 -1.5193 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
7459 2.4855 -0.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7460 3.1994 0.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7461 3.1985 0.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7462 2.4828 1.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7463 1.7667 0.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7464 1.7711 0.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7465 3.1991 -2.3469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7466 3.9101 -2.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7467 4.6264 -2.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7468 4.6271 -1.5222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7469 3.9115 -1.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7470 3.1863 -0.6869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7471 1.7723 -0.6954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7472 13 14 2 0 0 0 0
|
|
|
7473 2 3 1 0 0 0 0
|
|
|
7474 14 15 1 0 0 0 0
|
|
|
7475 3 7 1 0 0 0 0
|
|
|
7476 15 16 2 0 0 0 0
|
|
|
7477 16 17 1 0 0 0 0
|
|
|
7478 7 8 1 0 0 0 0
|
|
|
7479 17 18 2 0 0 0 0
|
|
|
7480 18 13 1 0 0 0 0
|
|
|
7481 12 19 1 0 0 0 0
|
|
|
7482 3 4 2 0 0 0 0
|
|
|
7483 8 9 1 0 0 0 0
|
|
|
7484 1 2 2 0 0 0 0
|
|
|
7485 4 10 1 0 0 0 0
|
|
|
7486 4 5 1 0 0 0 0
|
|
|
7487 12 23 1 0 0 0 0
|
|
|
7488 19 20 1 0 0 0 0
|
|
|
7489 20 21 1 0 0 0 0
|
|
|
7490 21 22 1 0 0 0 0
|
|
|
7491 22 23 1 0 0 0 0
|
|
|
7492 10 11 1 0 0 0 0
|
|
|
7493 12 24 1 6 0 0 0
|
|
|
7494 11 12 1 0 0 0 0
|
|
|
7495 5 6 2 0 0 0 0
|
|
|
7496 11 13 1 0 0 0 0
|
|
|
7497 6 1 1 0 0 0 0
|
|
|
7498 11 25 1 6 0 0 0
|
|
|
7499 M END
|
|
|
7500 > <Name>
|
|
|
7501 Reboxetine
|
|
|
7502
|
|
|
7503 > <MolecularFormula>
|
|
|
7504 C19H23NO3
|
|
|
7505
|
|
|
7506 > <MolecularWeight>
|
|
|
7507 313.39
|
|
|
7508
|
|
|
7509 > <ExactMass>
|
|
|
7510 313.1678
|
|
|
7511
|
|
|
7512 > <HeavyAtoms>
|
|
|
7513 23
|
|
|
7514
|
|
|
7515 > <Rings>
|
|
|
7516 3
|
|
|
7517
|
|
|
7518 > <AromaticRings>
|
|
|
7519 2
|
|
|
7520
|
|
|
7521 > <MolecularVolume>
|
|
|
7522 299.91
|
|
|
7523
|
|
|
7524 > <RotatableBonds>
|
|
|
7525 6
|
|
|
7526
|
|
|
7527 > <HydrogenBondDonors>
|
|
|
7528 1
|
|
|
7529
|
|
|
7530 > <HydrogenBondAcceptors>
|
|
|
7531 4
|
|
|
7532
|
|
|
7533 > <SLogP>
|
|
|
7534 4.62
|
|
|
7535
|
|
|
7536 > <SMR>
|
|
|
7537 92.50
|
|
|
7538
|
|
|
7539 > <TPSA>
|
|
|
7540 41.79
|
|
|
7541
|
|
|
7542 > <Fsp3Carbons>
|
|
|
7543 0.37
|
|
|
7544
|
|
|
7545 > <Sp3Carbons>
|
|
|
7546 7
|
|
|
7547
|
|
|
7548 > <MolecularComplexity>
|
|
|
7549 57
|
|
|
7550
|
|
|
7551 > <PathLengthFingerprints>
|
|
|
7552 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;144;NumericalValues;IDsAndValuesString;C N O C:C CC CN CO C:C:C C:CC C:CO CCC CCN CCO CNC COC C:C:C:C C:C:CC C:C:CO C:CCC C:CCO C:COC CCCC CCCN CCCO CCNC CCOC NCCO OC:CO OCCO C:C:C:C:C C:C:C:CC C:C:C:CO C:C:CCC C:C:CCO C:C:COC C:CCCC C:CCCO C:CCOC C:COCC CCCCN CCCNC CCCOC CCNCC CCOCC CNCCO COC:CO COCCN COCCO NCCCO C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CO C:C:C:CCC C:C:C:CCO C:C:C:COC C:C:CCCC C:C:CCCO C:C:CCOC C:C:COCC C:CCCCN C:CCCOC C:CCOC:C C:COCCC C:COCCO CCCCNC CCCNCC CCCOCC CCOC:CO CCOCCN CCOCCO CNCCCO CNCCOC COC:COC COCCCN COCCOC C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CO C:C:C:C:CCC C:C:C:C:CCO C:C:C:C:COC C:C:C:CCCC C:C:C:CCCO C:C:C:CCOC C:C:C:COCC C:C:CCCCN C:C:CCCOC C:C:CCOC:C C:C:COCC:C C:C:COCCC C:C:COCCO C:CCCCNC C:CCCOCC C:CCOC:CO C:COCCCN C:COCCOC CCCCNCC CCCOC:CO CCCOCCN CCNCCCO CCNCCOC CCOC:COC CCOCCNC CCOCCOC CNCCCOC NCCOCCO OC:COCCO C:C:C:C:C:CCC C:C:C:C:C:CCO C:C:C:C:C:COC C:C:C:C:CCCC C:C:C:C:CCCO C:C:C:C:CCOC C:C:C:C:COCC C:C:C:CCCCN C:C:C:CCCOC C:C:C:CCOC:C C:C:C:COCC:C C:C:C:COCCC C:C:C:COCCO C:C:CCCCNC C:C:CCCOCC C:C:CCOC:C:C C:C:CCOC:CO C:C:COCCCN C:C:COCCOC C:CCCCNCC C:CCCOCCN C:CCOC:COC C:COCCCNC C:COCCOCC CC:C:C:C:C:C:C CCCNCCOC CCCOC:COC CCCOCCNC CCNCCCOC CCOC:COCC CNCCOCCO COC:COCCO COCCOC:CO COCCOCCN NCCCOC:CO OC:C:C:C:C:C:C OC:C:C:C:C:CO;19 1 3 12 5 2 6 12 2 4 2 2 6 1 3 12 2 4 2 2 4 1 1 2 2 6 2 1 1 12 2 4 2 2 4 2 2 2 6 1 1 2 1 2 2 2 2 2 1 2 2 4 2 2 4 2 2 2 6 2 2 4 2 2 1 1 1 3 1 1 1 1 1 1 1 2 1 2 2 2 4 2 2 2 6 2 2 4 4 2 2 2 2 2 2 2 1 1 1 1 1 3 1 1 1 1 1 1 1 2 2 2 2 6 2 2 4 4 2 2 2 2 4 2 2 2 2 2 2 2 2 1 1 1 1 1 2 1 1 1 1 1 2 1
|
|
|
7553
|
|
|
7554 $$$$
|
|
|
7555 Demeclocycline
|
|
|
7556 NPC 12051113412D
|
|
|
7557
|
|
|
7558 36 39 0 0 0 0 999 V2000
|
|
|
7559 5.3087 -4.2545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
7560 5.3087 -3.4298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
7561 6.0252 -4.6678 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
7562 4.5996 -4.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7563 4.5996 -3.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7564 6.0252 -3.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7565 5.3107 -2.6001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7566 6.7383 -4.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7567 3.8790 -4.2545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
7568 3.8790 -3.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7569 4.5980 -2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7570 6.7383 -3.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7571 6.0252 -2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7572 7.4594 -4.6693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7573 3.1699 -4.6671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
7574 3.1699 -3.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7575 2.4491 -4.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7576 2.6740 -5.3303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7577 2.4491 -3.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7578 3.1699 -2.1937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7579 1.7402 -4.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7580 1.7402 -3.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7581 1.0194 -4.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7582 1.7365 -5.4931 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7583 1.0194 -3.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7584 1.7388 -2.1912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7585 5.3124 -5.0862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7586 5.7379 -5.4385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7587 3.8813 -5.0825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7588 3.2894 -5.4883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7589 7.4616 -3.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7590 6.5565 -5.3053 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
7591 7.4915 -2.1840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7592 8.1936 -3.3889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7593 7.3310 -5.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7594 6.3728 -6.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7595 10 16 1 0 0 0 0
|
|
|
7596 12 31 1 0 0 0 0
|
|
|
7597 15 17 1 0 0 0 0
|
|
|
7598 15 18 1 6 0 0 0
|
|
|
7599 16 19 1 0 0 0 0
|
|
|
7600 16 20 2 0 0 0 0
|
|
|
7601 17 21 1 0 0 0 0
|
|
|
7602 19 22 1 0 0 0 0
|
|
|
7603 21 23 2 0 0 0 0
|
|
|
7604 21 24 1 0 0 0 0
|
|
|
7605 22 25 2 0 0 0 0
|
|
|
7606 22 26 1 0 0 0 0
|
|
|
7607 8 12 2 0 0 0 0
|
|
|
7608 9 10 1 0 0 0 0
|
|
|
7609 17 19 2 0 0 0 0
|
|
|
7610 23 25 1 0 0 0 0
|
|
|
7611 1 27 1 1 0 0 0
|
|
|
7612 3 28 1 6 0 0 0
|
|
|
7613 9 29 1 1 0 0 0
|
|
|
7614 15 30 1 1 0 0 0
|
|
|
7615 1 2 1 0 0 0 0
|
|
|
7616 1 3 1 0 0 0 0
|
|
|
7617 1 4 1 0 0 0 0
|
|
|
7618 2 5 1 0 0 0 0
|
|
|
7619 2 6 1 0 0 0 0
|
|
|
7620 2 7 1 1 0 0 0
|
|
|
7621 3 8 1 0 0 0 0
|
|
|
7622 3 32 1 1 0 0 0
|
|
|
7623 4 9 1 0 0 0 0
|
|
|
7624 5 10 2 0 0 0 0
|
|
|
7625 5 11 1 0 0 0 0
|
|
|
7626 6 12 1 0 0 0 0
|
|
|
7627 6 13 2 0 0 0 0
|
|
|
7628 8 14 1 0 0 0 0
|
|
|
7629 9 15 1 0 0 0 0
|
|
|
7630 31 33 2 0 0 0 0
|
|
|
7631 31 34 1 0 0 0 0
|
|
|
7632 32 35 1 0 0 0 0
|
|
|
7633 32 36 1 0 0 0 0
|
|
|
7634 M END
|
|
|
7635 > <Name>
|
|
|
7636 Demeclocycline
|
|
|
7637
|
|
|
7638 > <MolecularFormula>
|
|
|
7639 C21H21ClN2O8
|
|
|
7640
|
|
|
7641 > <MolecularWeight>
|
|
|
7642 464.85
|
|
|
7643
|
|
|
7644 > <ExactMass>
|
|
|
7645 464.0986
|
|
|
7646
|
|
|
7647 > <HeavyAtoms>
|
|
|
7648 32
|
|
|
7649
|
|
|
7650 > <Rings>
|
|
|
7651 4
|
|
|
7652
|
|
|
7653 > <AromaticRings>
|
|
|
7654 1
|
|
|
7655
|
|
|
7656 > <MolecularVolume>
|
|
|
7657 397.93
|
|
|
7658
|
|
|
7659 > <RotatableBonds>
|
|
|
7660 2
|
|
|
7661
|
|
|
7662 > <HydrogenBondDonors>
|
|
|
7663 6
|
|
|
7664
|
|
|
7665 > <HydrogenBondAcceptors>
|
|
|
7666 10
|
|
|
7667
|
|
|
7668 > <SLogP>
|
|
|
7669 0.84
|
|
|
7670
|
|
|
7671 > <SMR>
|
|
|
7672 110.96
|
|
|
7673
|
|
|
7674 > <TPSA>
|
|
|
7675 181.62
|
|
|
7676
|
|
|
7677 > <Fsp3Carbons>
|
|
|
7678 0.38
|
|
|
7679
|
|
|
7680 > <Sp3Carbons>
|
|
|
7681 8
|
|
|
7682
|
|
|
7683 > <MolecularComplexity>
|
|
|
7684 64
|
|
|
7685
|
|
|
7686 > <PathLengthFingerprints>
|
|
|
7687 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;323;NumericalValues;IDsAndValuesString;C Cl N O C:C C=C C=O CC CCl CN CO C:C:C C:CC C:CCl C:CO C=CC C=CO CC=O CCC CCN CCO CNC NC=O C:C:C:C C:C:CC C:C:CCl C:C:CO C:CC=O C:CCC C:CCO C=CC=O C=CCC C=CCN C=CCO CC:CC CC:CCl CC:CO CC=CC CC=CO CCC=O CCCC CCCN CCCO CCNC NCCO O=CCO OCCO C:C:C:C:C C:C:C:CC C:C:C:CCl C:C:C:CO C:C:CC=O C:C:CCC C:C:CCO C:CCC=C C:CCCC C=CCC=O C=CCCC C=CCCO C=CCNC CC:C:CCl CC:C:CO CC:CC=O CC:CCC CC:CCO CC=CC=O CC=CCC CC=CCN CC=CCO CCC:CCl CCC:CO CCC=CO CCCC=O CCCCC CCCCN CCCCO CCCNC CNCCO ClC:CCO NCC=CO NCCC=O NCCCO O=CC:CO O=CC=CO O=CCC=O O=CCCO C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CCl C:C:C:C:CO C:C:C:CC=O C:C:C:CCC C:C:C:CCO C:C:CCC=C C:C:CCCC C:CCC=CC C:CCC=CO C:CCCC=C C:CCCCC C=CCC:CC C=CCC:CO C=CCCC=C C=CCCCC C=CCCCN C=CCCCO CC:CCCC CC=CCC=O CC=CCCC CC=CCCO CC=CCNC CCC:C:CCl CCC:C:CO CCC:CC=O CCC:CCC CCC:CCO CCC=CC=O CCC=CCC CCC=CCN CCC=CCO CCCC:CCl CCCC:CO CCCC=CO CCCCC=O CCCCCC CCCCCN CCCCCO CCCCNC CNCCCO ClC:C:C:CO ClC:C:CC=O NCC=CC=O NCC=CCN NCCCC=O NCCCCO O=CC:CCO O=CC=CCO O=CCCCO OC:C:CCO OC=CCCO OCCCCO C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CCl C:C:C:C:C:CO C:C:C:C:CC=O C:C:C:C:CCC C:C:C:C:CCO C:C:C:CCC=C C:C:C:CCCC C:C:CCC=CC C:C:CCC=CO C:C:CCCC=C C:C:CCCCC C:CCC=CCC C:CCC=CCO C:CCCC=CC C:CCCC=CO C:CCCCC=O C:CCCCCC C:CCCCCO C=CCC:C:CCl C=CCC:CCO C=CCCC:CC C=CCCC:CCl C=CCCC=CC C=CCCC=CO C=CCCCC=C C=CCCCC=O C=CCCCCC C=CCCCCN C=CCCCCO C=CCCCNC CC:C:C:C:CCl CC:C:C:C:CO CC:CCC=CC CC:CCC=CO CC:CCCCC CC=CCC:CO CC=CCCCC CC=CCCCN CC=CCCCO CCC:CCCC CCC=CCC=O CCC=CCCC CCC=CCCO CCC=CCNC CCCC:C:CCl CCCC:C:CO CCCC:CC=O CCCC:CCO CCCC=CC=O CCCC=CCN CCCC=CCO CCCCC:CCl CCCCC:CO CCCCC=CO CCCCCC=O CCCCCCC CCCCCCN CCCCCCO CCCCCNC CNCC=CC=O CNCC=CCN CNCCCC=O CNCCCCO NCC=CCCO NCCCCCO O=CC=CCC=O O=CCCCCO OC:CCC=CO OC=CCCCO OCC=CCCO OCCCCCO C:C:C:C:C:CC=O C:C:C:C:C:CCC C:C:C:C:C:CCO C:C:C:C:CCC=C C:C:C:C:CCCC C:C:C:CCC=CC C:C:C:CCC=CO C:C:C:CCCC=C C:C:C:CCCCC C:C:CCC=CCC C:C:CCC=CCO C:C:CCCC=CC C:C:CCCC=CO C:C:CCCCC=O C:C:CCCCCC C:C:CCCCCO C:CCC=CCC=O C:CCC=CCCC C:CCCC=CCC C:CCCC=CCO C:CCCCCC:C C:CCCCCCC C:CCCCCCN C:CCCCCCO C=CCC:CCCC C=CCCC:C:CO C=CCCC:CC=O C=CCCC=CC=O C=CCCC=CCC C=CCCC=CCN C=CCCCC=CC C=CCCCCC=C C=CCCCCCC C=CCCCCCO C=CCCCCNC CC:C:C:C:C:C:C CC:C:C:C:C:CC CC:C:C:C:C:CCl CC:C:C:C:C:CO CC:CCC=CCC CC:CCC=CCO CC:CCCC=CC CC:CCCCCC CC=CCC:C:CCl CC=CCC:CCO CC=CCCC:CCl CC=CCCC=CC CC=CCCC=CO CC=CCCCC=O CC=CCCCCC CC=CCCCCN CC=CCCCCO CC=CCCCNC CCC:C:C:C:CCl CCC:C:C:C:CO CCC:CCC=CO CCC:CCCCC CCC=CCC:CO CCC=CCCCC CCC=CCCCN CCC=CCCCO CCCC:CCCC CCCC=CCC=O CCCC=CCCC CCCC=CCCO CCCC=CCNC CCCCC:C:CCl CCCCC:C:CO CCCCC:CC=O CCCCC:CCO CCCCC=CC=O CCCCC=CCN CCCCC=CCO CCCCCC:CCl CCCCCC:CO CCCCCC=CO CCCCCCC=O CCCCCCCC CCCCCCCN CCCCCCCO CCCCCCNC CNCC=CCCO CNCCCCCO ClC:C:C:C:C:C:C ClC:C:C:C:CC=O ClC:C:CCC=CO ClC:CCCC=CO ClC:CCCCC=O NCC=CCCCC NCC=CCCCO NCCCC=CC=O NCCCCC=CO NCCCCCC=O NCCCCCCN O=CC:CCCCC O=CC=CCCCC O=CC=CCCCO O=CCC=CCCO O=CCCCCCO OC:C:C:C:C:C:C OC:C:C:C:CCO OC:CCC=CCO OC:CCCCCO OC=CCC:CCO OC=CCCCCC OC=CCCCCO OCC:CCCCC OCC=CCCCC OCCC=CCCC OCCCCCCO;21 1 2 8 6 2 3 14 1 4 5 6 4 2 2 6 2 5 16 3 7 3 1 6 4 2 2 2 4 2 3 7 2 1 1 1 1 4 4 5 18 3 8 4 1 1 1 6 4 2 2 2 4 2 2 6 1 9 2 2 1 1 1 2 1 3 10 3 2 1 1 4 5 18 4 10 4 2 1 1 1 1 1 3 1 1 1 4 2 2 2 4 2 2 6 2 2 2 6 1 1 1 6 1 2 1 2 11 2 4 1 1 1 1 1 4 6 2 3 2 1 4 6 13 5 11 6 2 2 1 2 1 1 2 1 1 2 1 2 1 1 2 1 1 2 4 2 2 6 2 2 2 8 4 2 2 2 1 7 1 1 1 1 1 3 1 1 1 6 2 2 2 1 1 1 1 1 1 9 2 2 1 3 12 3 2 1 2 2 1 7 4 2 2 2 4 6 11 5 8 6 4 2 2 2 1 2 1 2 1 1 1 2 1 2 1 2 6 2 2 2 8 4 2 2 2 2 8 2 2 6 4 2 1 10 2 2 2 1 1 1 4 1 3 1 4 2 2 2 1 1 1 2 1 1 2 1 1 1 2 2 3 8 3 3 4 1 1 1 1 2 9 2 1 1 2 8 4 4 2 2 1 1 6 4 1 2 1 3 6 7 2 7 6 2 2 1 1 1 1 1 1 2 1 2 2 1 1 2 2 1 2 1 1 1 1 1 2 1 1 1 1 2
|
|
|
7688
|
|
|
7689 $$$$
|
|
|
7690 Oxysonium
|
|
|
7691 NPC 12051113412D
|
|
|
7692
|
|
|
7693 22 23 0 0 1 0 999 V2000
|
|
|
7694 0.2211 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7695 0.9355 3.7125 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0
|
|
|
7696 1.6500 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7697 0.9355 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7698 1.6500 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7699 1.6500 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7700 2.3645 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7701 3.0789 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7702 2.3645 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
7703 1.5395 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7704 2.3645 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7705 3.0789 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7706 3.0789 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7707 2.3645 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7708 1.6500 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7709 1.6500 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7710 3.1895 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7711 3.6020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7712 4.4270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7713 4.8395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7714 4.4270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7715 3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7716 1 2 1 0 0 0 0
|
|
|
7717 2 3 1 0 0 0 0
|
|
|
7718 2 4 1 0 0 0 0
|
|
|
7719 4 5 1 0 0 0 0
|
|
|
7720 5 6 1 0 0 0 0
|
|
|
7721 6 7 1 0 0 0 0
|
|
|
7722 7 8 2 0 0 0 0
|
|
|
7723 7 9 1 0 0 0 0
|
|
|
7724 9 10 1 1 0 0 0
|
|
|
7725 9 11 1 0 0 0 0
|
|
|
7726 11 12 1 0 0 0 0
|
|
|
7727 12 13 1 0 0 0 0
|
|
|
7728 13 14 1 0 0 0 0
|
|
|
7729 14 15 1 0 0 0 0
|
|
|
7730 15 16 1 0 0 0 0
|
|
|
7731 11 16 1 0 0 0 0
|
|
|
7732 9 17 1 1 0 0 0
|
|
|
7733 17 18 2 0 0 0 0
|
|
|
7734 18 19 1 0 0 0 0
|
|
|
7735 19 20 2 0 0 0 0
|
|
|
7736 20 21 1 0 0 0 0
|
|
|
7737 21 22 2 0 0 0 0
|
|
|
7738 17 22 1 0 0 0 0
|
|
|
7739 M CHG 1 2 1
|
|
|
7740 M END
|
|
|
7741 > <Name>
|
|
|
7742 Oxysonium
|
|
|
7743
|
|
|
7744 > <MolecularFormula>
|
|
|
7745 C18H27O3S+
|
|
|
7746
|
|
|
7747 > <MolecularWeight>
|
|
|
7748 323.47
|
|
|
7749
|
|
|
7750 > <ExactMass>
|
|
|
7751 323.1681
|
|
|
7752
|
|
|
7753 > <HeavyAtoms>
|
|
|
7754 22
|
|
|
7755
|
|
|
7756 > <Rings>
|
|
|
7757 2
|
|
|
7758
|
|
|
7759 > <AromaticRings>
|
|
|
7760 1
|
|
|
7761
|
|
|
7762 > <MolecularVolume>
|
|
|
7763 319.98
|
|
|
7764
|
|
|
7765 > <RotatableBonds>
|
|
|
7766 7
|
|
|
7767
|
|
|
7768 > <HydrogenBondDonors>
|
|
|
7769 1
|
|
|
7770
|
|
|
7771 > <HydrogenBondAcceptors>
|
|
|
7772 3
|
|
|
7773
|
|
|
7774 > <SLogP>
|
|
|
7775 3.45
|
|
|
7776
|
|
|
7777 > <SMR>
|
|
|
7778 92.93
|
|
|
7779
|
|
|
7780 > <TPSA>
|
|
|
7781 46.53
|
|
|
7782
|
|
|
7783 > <Fsp3Carbons>
|
|
|
7784 0.61
|
|
|
7785
|
|
|
7786 > <Sp3Carbons>
|
|
|
7787 11
|
|
|
7788
|
|
|
7789 > <MolecularComplexity>
|
|
|
7790 48
|
|
|
7791
|
|
|
7792 > <PathLengthFingerprints>
|
|
|
7793 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;104;NumericalValues;IDsAndValuesString;C O S C:C C=O CC CO CS C:C:C C:CC CC=O CCC CCO CCS COC CSC O=CO C:C:C:C C:C:CC C:CCC C:CCO CCC=O CCCC CCCO CCOC CCSC COC=O O=CCO OCCO OCCS C:C:C:C:C C:C:C:CC C:C:CCC C:C:CCO C:CCC=O C:CCCC C:CCCO CCCC=O CCCCC CCCCO CCCOC CCOC=O CCOCC COCCO COCCS CSCCO C:C:C:C:C:C C:C:C:C:CC C:C:C:CCC C:C:C:CCO C:C:CCC=O C:C:CCCC C:C:CCCO C:CCCCC C:CCCOC CCCCC=O CCCCCC CCCCCO CCCCOC CCCOCC CCOCCO CCOCCS COCCSC O=COCCS C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:CCC C:C:C:C:CCO C:C:C:CCC=O C:C:C:CCCC C:C:C:CCCO C:C:CCCCC C:C:CCCOC C:CCCCCC C:CCCOCC CCCCCC=O CCCCCCC CCCCCCO CCCCCOC CCCCOCC CCCOCCS CCOCCSC CSCCOC=O OCCOCCS C:C:C:C:C:CCC C:C:C:C:C:CCO C:C:C:C:CCC=O C:C:C:C:CCCC C:C:C:C:CCCO C:C:C:CCCCC C:C:C:CCCOC C:C:CCCCCC C:C:CCCOCC C:CCCCCCC C:CCCOCCS CC:C:C:C:C:C:C CCCCCCC=O CCCCCCCC CCCCCCCO CCCCCCOC CCCCCOCC CCCCOCCS CCCOCCSC CSCCOCCO;18 3 1 6 1 10 3 3 6 2 1 11 5 1 1 3 1 6 2 4 2 2 12 4 2 2 1 1 1 1 6 2 4 2 2 4 2 2 12 4 2 1 1 1 1 2 1 2 4 2 2 4 2 4 2 2 7 4 2 2 1 1 2 1 1 1 4 2 2 4 2 4 2 4 2 2 6 4 2 2 2 2 2 1 2 1 2 4 2 4 2 4 2 4 2 1 2 3 3 2 2 2 4 2
|
|
|
7794
|
|
|
7795 $$$$
|
|
|
7796 Beclometasone
|
|
|
7797 NPC 12051113412D
|
|
|
7798
|
|
|
7799 30 33 0 0 0 0 999 V2000
|
|
|
7800 6.1857 -5.0274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
7801 6.8976 -5.4348 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
7802 5.4715 -5.4348 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
7803 6.1857 -4.2172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
7804 6.1764 -5.7417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7805 7.6024 -5.0274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
7806 6.8976 -6.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7807 5.4715 -6.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7808 4.7504 -4.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7809 5.4855 -4.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7810 6.8906 -3.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7811 5.4527 -3.7489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7812 7.6024 -4.2172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
7813 6.1998 -6.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7814 4.7739 -6.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7815 4.0595 -5.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7816 8.3870 -3.9475 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
7817 7.6024 -3.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7818 8.8719 -4.6149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
7819 4.0595 -6.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7820 8.6344 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7821 9.1186 -3.7386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7822 9.7658 -4.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7823 3.4179 -6.6618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7824 9.4598 -2.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7825 8.0089 -2.4226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7826 9.6697 -2.2084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7827 6.8925 -4.6121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7828 7.5970 -5.5852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7829 8.3870 -5.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7830 1 3 1 0 0 0 0
|
|
|
7831 1 4 1 0 0 0 0
|
|
|
7832 1 5 1 6 0 0 0
|
|
|
7833 2 6 1 0 0 0 0
|
|
|
7834 2 7 1 0 0 0 0
|
|
|
7835 3 8 1 0 0 0 0
|
|
|
7836 3 9 1 0 0 0 0
|
|
|
7837 3 10 1 1 0 0 0
|
|
|
7838 4 11 1 0 0 0 0
|
|
|
7839 4 12 1 1 0 0 0
|
|
|
7840 7 14 1 0 0 0 0
|
|
|
7841 8 15 2 0 0 0 0
|
|
|
7842 9 16 2 0 0 0 0
|
|
|
7843 13 18 1 1 0 0 0
|
|
|
7844 15 20 1 0 0 0 0
|
|
|
7845 17 21 1 1 0 0 0
|
|
|
7846 17 22 1 6 0 0 0
|
|
|
7847 19 23 1 1 0 0 0
|
|
|
7848 20 24 2 0 0 0 0
|
|
|
7849 21 25 1 0 0 0 0
|
|
|
7850 21 26 2 0 0 0 0
|
|
|
7851 25 27 1 0 0 0 0
|
|
|
7852 8 14 1 0 0 0 0
|
|
|
7853 11 13 1 0 0 0 0
|
|
|
7854 16 20 1 0 0 0 0
|
|
|
7855 2 28 1 1 0 0 0
|
|
|
7856 1 2 1 0 0 0 0
|
|
|
7857 6 29 1 6 0 0 0
|
|
|
7858 6 30 1 0 0 0 0
|
|
|
7859 13 6 1 0 0 0 0
|
|
|
7860 17 13 1 0 0 0 0
|
|
|
7861 30 19 1 0 0 0 0
|
|
|
7862 17 19 1 0 0 0 0
|
|
|
7863 M END
|
|
|
7864 > <Name>
|
|
|
7865 Beclometasone
|
|
|
7866
|
|
|
7867 > <MolecularFormula>
|
|
|
7868 C22H29ClO5
|
|
|
7869
|
|
|
7870 > <MolecularWeight>
|
|
|
7871 408.92
|
|
|
7872
|
|
|
7873 > <ExactMass>
|
|
|
7874 408.1704
|
|
|
7875
|
|
|
7876 > <HeavyAtoms>
|
|
|
7877 28
|
|
|
7878
|
|
|
7879 > <Rings>
|
|
|
7880 4
|
|
|
7881
|
|
|
7882 > <AromaticRings>
|
|
|
7883 0
|
|
|
7884
|
|
|
7885 > <MolecularVolume>
|
|
|
7886 388.32
|
|
|
7887
|
|
|
7888 > <RotatableBonds>
|
|
|
7889 2
|
|
|
7890
|
|
|
7891 > <HydrogenBondDonors>
|
|
|
7892 3
|
|
|
7893
|
|
|
7894 > <HydrogenBondAcceptors>
|
|
|
7895 5
|
|
|
7896
|
|
|
7897 > <SLogP>
|
|
|
7898 3.31
|
|
|
7899
|
|
|
7900 > <SMR>
|
|
|
7901 106.72
|
|
|
7902
|
|
|
7903 > <TPSA>
|
|
|
7904 94.83
|
|
|
7905
|
|
|
7906 > <Fsp3Carbons>
|
|
|
7907 0.73
|
|
|
7908
|
|
|
7909 > <Sp3Carbons>
|
|
|
7910 16
|
|
|
7911
|
|
|
7912 > <MolecularComplexity>
|
|
|
7913 52
|
|
|
7914
|
|
|
7915 > <PathLengthFingerprints>
|
|
|
7916 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;85;NumericalValues;IDsAndValuesString;C Cl O C=C C=O CC CCl CO C=CC CC=O CCC CCCl CCO C=CC=O C=CCC CC=CC CCC=O CCCC CCCCl CCCO ClCCO O=CCO C=CCC=C C=CCCC C=CCCCl CC=CC=O CC=CCC CCCC=O CCCCC CCCCCl CCCCO OCCCO C=CCC=CC C=CCCCC C=CCCCO CC=CCCC CC=CCCCl CCC=CC=O CCC=CCC CCCCC=O CCCCCC CCCCCCl CCCCCO OCCCCO C=CCC=CC=O C=CCC=CCC C=CCCCCC C=CCCCCCl CC=CCC=CC CC=CCCCC CC=CCCCO CCC=CCCC CCC=CCCCl CCCC=CC=O CCCCCC=O CCCCCCC CCCCCCCl CCCCCCO ClCCC=CC=O ClCCCCCO O=CCCCCO OCCCCCC C=CCC=CCCC C=CCC=CCCCl C=CCCCCCC C=CCCCCCO CC=CCC=CCC CC=CCCCCC CC=CCCCCCl CCC=CCC=CC CCC=CCCCC CCC=CCCCO CCCCC=CC=O CCCCCCC=O CCCCCCCC CCCCCCCCl CCCCCCCO ClCCCCCC=O ClCCCCCCC ClCCCCCCO O=CC=CCC=CC O=CC=CCCCO O=CCCCCCC OCCCCCCC OCCCCCCO;22 1 5 2 2 23 1 3 5 4 35 3 6 2 9 3 2 49 6 10 1 2 2 6 2 3 10 5 64 5 14 1 2 9 2 6 2 7 5 4 70 9 18 1 1 4 12 1 1 9 2 5 2 6 5 93 9 24 2 2 1 2 3 1 24 1 3 12 1 3 8 2 9 10 111 1 26 2 13 2 1 2 1 2 2
|
|
|
7917
|
|
|
7918 $$$$
|
|
|
7919 Terconazole
|
|
|
7920 NPC 12051113412D
|
|
|
7921
|
|
|
7922 36 40 0 0 1 0 999 V2000
|
|
|
7923 -1.7631 -6.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7924 -0.9561 -5.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7925 -0.4041 -6.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7926 -0.7012 -5.0676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7927 0.1058 -4.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7928 0.3607 -4.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7929 -0.1913 -3.4983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7930 -0.9983 -3.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7931 -1.2532 -4.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7932 0.0636 -2.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7933 0.8706 -2.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7934 1.1256 -1.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7935 0.5735 -1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7936 0.8285 -0.3598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7937 0.2764 0.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7938 0.5314 1.0379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
7939 1.3160 1.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7940 1.3160 2.1178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7941 0.5314 2.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7942 -0.1221 2.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7943 -0.8849 2.5623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7944 -1.5874 2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7945 -2.2159 2.4604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7946 -1.9018 1.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7947 -1.0793 1.7605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7948 0.0464 1.7053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7949 0.7640 3.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7950 1.5658 3.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7951 1.7984 4.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7952 1.2292 4.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7953 1.4619 5.5389 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7954 0.4274 4.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7955 0.1948 3.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7956 -0.6070 3.5672 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7957 -0.2334 -1.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7958 -0.4884 -2.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7959 1 2 1 0 0 0 0
|
|
|
7960 2 3 1 0 0 0 0
|
|
|
7961 2 4 1 0 0 0 0
|
|
|
7962 4 5 1 0 0 0 0
|
|
|
7963 5 6 1 0 0 0 0
|
|
|
7964 6 7 1 0 0 0 0
|
|
|
7965 7 8 1 0 0 0 0
|
|
|
7966 8 9 1 0 0 0 0
|
|
|
7967 4 9 1 0 0 0 0
|
|
|
7968 7 10 1 0 0 0 0
|
|
|
7969 10 11 1 0 0 0 0
|
|
|
7970 11 12 2 0 0 0 0
|
|
|
7971 12 13 1 0 0 0 0
|
|
|
7972 13 14 1 0 0 0 0
|
|
|
7973 14 15 1 0 0 0 0
|
|
|
7974 16 15 1 6 0 0 0
|
|
|
7975 16 17 1 0 0 0 0
|
|
|
7976 17 18 1 0 0 0 0
|
|
|
7977 18 19 1 0 0 0 0
|
|
|
7978 19 20 1 0 0 0 0
|
|
|
7979 20 21 1 0 0 0 0
|
|
|
7980 21 22 1 0 0 0 0
|
|
|
7981 22 23 2 0 0 0 0
|
|
|
7982 23 24 1 0 0 0 0
|
|
|
7983 24 25 2 0 0 0 0
|
|
|
7984 21 25 1 0 0 0 0
|
|
|
7985 19 26 1 0 0 0 0
|
|
|
7986 16 26 1 0 0 0 0
|
|
|
7987 19 27 1 0 0 0 0
|
|
|
7988 27 28 1 0 0 0 0
|
|
|
7989 28 29 2 0 0 0 0
|
|
|
7990 29 30 1 0 0 0 0
|
|
|
7991 30 31 1 0 0 0 0
|
|
|
7992 30 32 2 0 0 0 0
|
|
|
7993 32 33 1 0 0 0 0
|
|
|
7994 27 33 2 0 0 0 0
|
|
|
7995 33 34 1 0 0 0 0
|
|
|
7996 13 35 2 0 0 0 0
|
|
|
7997 35 36 1 0 0 0 0
|
|
|
7998 10 36 2 0 0 0 0
|
|
|
7999 M END
|
|
|
8000 > <Name>
|
|
|
8001 Terconazole
|
|
|
8002
|
|
|
8003 > <MolecularFormula>
|
|
|
8004 C26H31Cl2N5O3
|
|
|
8005
|
|
|
8006 > <MolecularWeight>
|
|
|
8007 532.46
|
|
|
8008
|
|
|
8009 > <ExactMass>
|
|
|
8010 531.1804
|
|
|
8011
|
|
|
8012 > <HeavyAtoms>
|
|
|
8013 36
|
|
|
8014
|
|
|
8015 > <Rings>
|
|
|
8016 5
|
|
|
8017
|
|
|
8018 > <AromaticRings>
|
|
|
8019 3
|
|
|
8020
|
|
|
8021 > <MolecularVolume>
|
|
|
8022 454.53
|
|
|
8023
|
|
|
8024 > <RotatableBonds>
|
|
|
8025 8
|
|
|
8026
|
|
|
8027 > <HydrogenBondDonors>
|
|
|
8028 0
|
|
|
8029
|
|
|
8030 > <HydrogenBondAcceptors>
|
|
|
8031 8
|
|
|
8032
|
|
|
8033 > <SLogP>
|
|
|
8034 6.74
|
|
|
8035
|
|
|
8036 > <SMR>
|
|
|
8037 143.81
|
|
|
8038
|
|
|
8039 > <TPSA>
|
|
|
8040 69.02
|
|
|
8041
|
|
|
8042 > <Fsp3Carbons>
|
|
|
8043 0.46
|
|
|
8044
|
|
|
8045 > <Sp3Carbons>
|
|
|
8046 12
|
|
|
8047
|
|
|
8048 > <MolecularComplexity>
|
|
|
8049 78
|
|
|
8050
|
|
|
8051 > <PathLengthFingerprints>
|
|
|
8052 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;244;NumericalValues;IDsAndValuesString;C Cl N O C:C C:N CC CCl CN CO N:N C:C:C C:CC C:CCl C:CN C:CO C:N:C C:N:N C:NC CCC CCN CCO CN:N CNC COC N:C:N OCO C:C:C:C C:C:CC C:C:CCl C:C:CN C:C:CO C:CCC C:CCO C:CNC C:COC C:N:C:N C:N:N:C C:N:NC C:NCC CC:CCl CCCN CCCO CCN:N CCNC CCOC CN:C:N COCO N:C:N:N NCCN NCCO OCCO C:C:C:C:C C:C:C:CC C:C:C:CCl C:C:C:CN C:C:C:CO C:C:CCC C:C:CCO C:C:CNC C:C:COC C:CCCN C:CCOC C:CNCC C:COCC C:N:C:NC C:N:NCC C:NCCC C:NCCO CCC:CCl CCCN:N CCCOC CCN:C:N CCNCC CCOCC CCOCO CN:N:C:N CNCCN COCCN COCCO COCOC ClC:C:CCl ClC:CCO N:C:N:C:N N:NCCO OCCCO C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CCl C:C:C:C:CN C:C:C:C:CO C:C:C:CCC C:C:C:CCO C:C:C:CNC C:C:C:COC C:C:CCCN C:C:CCOC C:C:CNCC C:C:COCC C:CCCN:C C:CCCN:N C:CCOCC C:CNCCN C:COCCC C:COCCO C:N:C:N:N:C C:N:C:NCC C:N:NCCC C:N:NCCO C:NCCOC CC:C:C:CCl CCCN:C:N CCCOCC CCN:N:C:N CCNCCN CCOCCN CCOCCO CCOCOC CN:C:N:C:N CNCCNC COCC:CCl COCCCO COCCN:N COCCOC ClC:CCCN N:C:NCCO NC:C:C:CO OCCOCO C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CCl C:C:C:C:C:CN C:C:C:C:C:CO C:C:C:C:CCC C:C:C:C:CCO C:C:C:C:CNC C:C:C:C:COC C:C:C:CCCN C:C:C:CCOC C:C:C:CNCC C:C:C:COCC C:C:CCCN:C C:C:CCCN:N C:C:CCOCC C:C:CNCCN C:C:COCCC C:C:COCCO C:CCCN:C:N C:CCCN:N:C C:CCOCCC C:CCOCCO C:CNCCNC C:COCCCO C:COCCOC C:N:C:NCCC C:N:C:NCCO C:N:NCCOC C:NCCC:CCl C:NCCOCC CCC:C:C:CCl CCCN:N:C:N CCCOCCN CCCOCOC CCN:C:N:C:N CCNCCNC CCOCC:CCl CCOCCCO CCOCCN:N CCOCCOC CN:C:N:C:N:N CNC:C:C:CO COC:C:C:CN COCCCOC COCCN:C:N COCCOCO COCOCCO ClC:C:C:C:CCl ClC:C:C:CCO ClC:CCCN:N N:C:N:NCCO NCCOCCO C:C:C:C:C:CCC C:C:C:C:C:CCO C:C:C:C:C:CNC C:C:C:C:C:COC C:C:C:C:CCCN C:C:C:C:CCOC C:C:C:C:CNCC C:C:C:C:COCC C:C:C:CCCN:C C:C:C:CCCN:N C:C:C:CCOCC C:C:C:CNCCN C:C:C:COCCC C:C:C:COCCO C:C:CCCN:C:N C:C:CCCN:N:C C:C:CCOCCC C:C:CCOCCO C:C:CNCCNC C:C:COCCCO C:C:COCCOC C:CCCN:C:N:C C:CCCN:N:C:N C:CCOCCCO C:CCOCCOC C:CNCCNCC C:COCCCOC C:COCCOCC C:COCCOCO C:N:C:N:NCCC C:N:C:N:NCCO C:N:C:NCCOC C:N:NCCC:CCl C:N:NCCOCC C:NCCOCCC C:NCCOCCO CC:C:C:C:C:C:C CC:C:C:C:C:CCl CCCOCC:CCl CCCOCCN:N CCN:C:N:C:N:N CCNC:C:C:CO CCNCCNCC CCOC:C:C:CN CCOCCCOC CCOCCN:C:N CNC:C:C:COC CNCCNCCN COCC:C:C:CCl COCCN:N:C:N COCCOCCN COCCOCOC ClC:C:C:C:C:C:C ClC:C:C:CCCN ClC:CCCN:C:N ClC:CCOCCO N:C:N:C:NCCO N:NCCOCCO NC:C:C:C:C:C:C NCCOCCCO NCCOCCOC OC:C:C:C:C:C:C OCCCOCOC;26 2 5 3 12 4 8 2 7 6 1 12 2 4 2 2 1 2 1 3 7 8 1 6 3 2 1 12 2 4 2 2 2 4 4 2 2 1 1 1 1 1 2 1 12 8 1 2 2 2 2 2 12 2 4 2 2 2 4 4 2 2 4 4 2 1 1 1 2 1 1 2 1 6 6 1 1 8 2 2 1 1 2 1 2 1 2 2 4 2 2 2 4 4 2 2 4 4 2 2 2 6 4 2 2 1 1 1 2 2 2 1 2 1 5 3 4 2 1 6 2 2 2 1 1 2 2 1 2 1 2 1 1 2 4 4 2 2 4 4 2 2 2 6 4 2 2 2 2 2 4 8 2 2 1 2 2 1 3 2 1 1 1 1 11 3 2 3 4 1 4 2 1 2 1 1 1 4 1 2 2 1 2 2 1 2 4 4 2 2 2 6 4 2 2 2 2 2 4 8 2 2 2 2 2 4 10 2 4 2 1 1 2 1 3 1 2 1 1 1 1 1 4 2 2 2 3 4 2 4 2 1 1 2 2 1 2 1 2 1 1 1 1 1
|
|
|
8053
|
|
|
8054 $$$$
|
|
|
8055 Enviomycin
|
|
|
8056 NPC 12051113412D
|
|
|
8057
|
|
|
8058 48 49 0 0 1 0 999 V2000
|
|
|
8059 -2.6875 5.8438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8060 -1.9730 6.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8061 -1.2586 5.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8062 -0.5441 6.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8063 0.1704 5.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8064 0.8849 6.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8065 1.5993 5.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8066 2.3138 6.2563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8067 3.0283 5.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8068 -0.5441 7.0813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8069 0.1704 5.0188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8070 1.5993 5.0188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8071 3.7427 6.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8072 3.0283 5.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8073 4.4572 5.8438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8074 5.1717 6.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8075 5.8862 5.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8076 6.6006 6.2563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8077 3.7427 4.6063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8078 3.7427 3.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8079 4.4572 3.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8080 4.4572 2.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8081 5.1717 3.7813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8082 5.8862 3.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8083 6.6006 3.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8084 7.3151 3.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8085 6.6006 4.6063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8086 7.3151 5.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8087 8.0296 4.6063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8088 7.3151 5.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8089 8.0296 6.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8090 8.7440 5.8438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8091 5.8862 5.0188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8092 5.1717 7.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8093 3.7427 7.0813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8094 8.0296 3.7813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8095 8.7440 3.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8096 9.4585 3.7813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8097 8.7440 2.5438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8098 5.8862 2.5438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8099 3.7427 2.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8100 3.7427 1.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8101 4.4572 0.8937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8102 5.1717 1.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8103 5.1717 2.1312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8104 5.8861 0.8937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8105 3.0283 3.3688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8106 5.8862 7.4938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8107 1 2 1 0 0 0 0
|
|
|
8108 2 3 1 0 0 0 0
|
|
|
8109 3 4 1 0 0 0 0
|
|
|
8110 4 5 1 0 0 0 0
|
|
|
8111 5 6 1 0 0 0 0
|
|
|
8112 6 7 1 0 0 0 0
|
|
|
8113 7 8 1 0 0 0 0
|
|
|
8114 8 9 1 0 0 0 0
|
|
|
8115 4 10 1 0 0 0 0
|
|
|
8116 5 11 1 0 0 0 0
|
|
|
8117 7 12 2 0 0 0 0
|
|
|
8118 9 13 1 0 0 0 0
|
|
|
8119 9 14 1 0 0 0 0
|
|
|
8120 13 15 1 0 0 0 0
|
|
|
8121 15 16 1 0 0 0 0
|
|
|
8122 16 17 1 0 0 0 0
|
|
|
8123 17 18 1 0 0 0 0
|
|
|
8124 18 30 1 0 0 0 0
|
|
|
8125 14 19 1 0 0 0 0
|
|
|
8126 19 20 1 0 0 0 0
|
|
|
8127 20 21 1 0 0 0 0
|
|
|
8128 21 22 1 0 0 0 0
|
|
|
8129 21 23 1 0 0 0 0
|
|
|
8130 23 24 1 0 0 0 0
|
|
|
8131 24 25 1 0 0 0 0
|
|
|
8132 25 26 2 0 0 0 0
|
|
|
8133 25 27 1 0 0 0 0
|
|
|
8134 27 28 1 0 0 0 0
|
|
|
8135 28 29 2 0 0 0 0
|
|
|
8136 28 30 1 0 0 0 0
|
|
|
8137 30 31 1 0 0 0 0
|
|
|
8138 31 32 1 0 0 0 0
|
|
|
8139 17 33 2 0 0 0 0
|
|
|
8140 16 34 1 0 0 0 0
|
|
|
8141 13 35 2 0 0 0 0
|
|
|
8142 26 36 1 0 0 0 0
|
|
|
8143 36 37 1 0 0 0 0
|
|
|
8144 37 38 1 0 0 0 0
|
|
|
8145 37 39 2 0 0 0 0
|
|
|
8146 24 40 2 0 0 0 0
|
|
|
8147 22 41 1 0 0 0 0
|
|
|
8148 22 45 1 0 0 0 0
|
|
|
8149 41 42 1 0 0 0 0
|
|
|
8150 42 43 1 0 0 0 0
|
|
|
8151 43 44 1 0 0 0 0
|
|
|
8152 44 45 1 0 0 0 0
|
|
|
8153 44 46 2 0 0 0 0
|
|
|
8154 20 47 2 0 0 0 0
|
|
|
8155 34 48 1 0 0 0 0
|
|
|
8156 M END
|
|
|
8157 > <Name>
|
|
|
8158 Enviomycin
|
|
|
8159
|
|
|
8160 > <MolecularFormula>
|
|
|
8161 C25H43N13O10
|
|
|
8162
|
|
|
8163 > <MolecularWeight>
|
|
|
8164 685.69
|
|
|
8165
|
|
|
8166 > <ExactMass>
|
|
|
8167 685.3256
|
|
|
8168
|
|
|
8169 > <HeavyAtoms>
|
|
|
8170 48
|
|
|
8171
|
|
|
8172 > <Rings>
|
|
|
8173 2
|
|
|
8174
|
|
|
8175 > <AromaticRings>
|
|
|
8176 0
|
|
|
8177
|
|
|
8178 > <MolecularVolume>
|
|
|
8179 623.48
|
|
|
8180
|
|
|
8181 > <RotatableBonds>
|
|
|
8182 11
|
|
|
8183
|
|
|
8184 > <HydrogenBondDonors>
|
|
|
8185 16
|
|
|
8186
|
|
|
8187 > <HydrogenBondAcceptors>
|
|
|
8188 23
|
|
|
8189
|
|
|
8190 > <SLogP>
|
|
|
8191 -5.59
|
|
|
8192
|
|
|
8193 > <SMR>
|
|
|
8194 169.42
|
|
|
8195
|
|
|
8196 > <TPSA>
|
|
|
8197 390.36
|
|
|
8198
|
|
|
8199 > <Fsp3Carbons>
|
|
|
8200 0.60
|
|
|
8201
|
|
|
8202 > <Sp3Carbons>
|
|
|
8203 15
|
|
|
8204
|
|
|
8205 > <MolecularComplexity>
|
|
|
8206 68
|
|
|
8207
|
|
|
8208 > <PathLengthFingerprints>
|
|
|
8209 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;210;NumericalValues;IDsAndValuesString;C N O C=C C=N C=O CC CN CO C=CC C=CN CC=O CCC CCN CCO CNC N=CN NC=O NCN C=CC=O C=CCN C=CNC CC=CN CCC=O CCCC CCCN CCCO CCNC CNC=N CNC=O CNCN NC=CN NCC=O NCCN NCCO C=CCNC C=CNC=O C=CNCC C=CNCN CC=CNC CCCC=O CCCCC CCCCN CCCCO CCCNC CCNC=N CCNC=O CCNCC CCNCN CNC=CN CNCC=O CNCCN CNCCO CNCNC NC=CC=O NC=CCN NCCC=O NCCCN NCCCO O=CCCO C=CCNCC C=CNCCC C=CNCCN CC=CNC=O CC=CNCN CCCCC=O CCCCCC CCCCCN CCCCNC CCCNC=N CCCNC=O CCCNCC CCCNCN CCNC=CN CCNCC=O CCNCCN CCNCCO CCNCNC CNC=CC=O CNC=CCN CNC=CNC CNCC=CN CNCCC=O CNCCCN CNCCCO CNCCNC N=CNCCN NC=CNC=O NC=CNCN NCCCCN NCCCCO NCCNC=O NCCNCN O=CCCCO O=CCNC=O O=CNCCO C=CCNCC=O C=CCNCCC C=CCNCCN C=CNCCCO C=CNCCNC CCCCCC=O CCCCCCN CCCCCNC CCCCNC=N CCCCNC=O CCCCNCC CCCNC=CN CCCNCC=O CCCNCCC CCCNCCN CCCNCCO CCCNCNC CCNC=CNC CCNCC=CN CCNCCC=O CCNCCCN CCNCCCO CCNCCNC CCNCNCC CNC=CCNC CNC=CNC=O CNC=CNCN CNCCCCN CNCCCCO CNCCCNC CNCCNC=N CNCCNC=O CNCCNCN CNCNCCN N=CNCCC=O N=CNCCCN NC=CNCCN NCC=CNC=O NCC=CNCN NCCCCC=O NCCCCCN NCCCNC=O NCCCNCN NCCNCC=O NCCNCCN NCCNCCO NCNC=CC=O NCNCCC=O O=CC=CNC=O O=CCCNC=O C=CCNCCCC C=CCNCCNC C=CNCCNC=O C=CNCCNCC CCCCCCNC CCCCCNC=N CCCCCNCC CCCCNCC=O CCCCNCCC CCCCNCCN CCCCNCNC CCCNC=CNC CCCNCC=CN CCCNCCC=O CCCNCCCN CCCNCCNC CCCNCNCC CCNC=CNC=O CCNC=CNCN CCNCC=CNC CCNCCCCN CCNCCCCO CCNCCCNC CCNCCNC=N CCNCCNC=O CCNCCNCC CCNCCNCN CCNCNCCN CNC=CNCCN CNCC=CNC=O CNCC=CNCN CNCCCCC=O CNCCCCCN CNCCCCNC CNCCCNC=N CNCCCNC=O CNCCCNCN CNCCNC=CN CNCCNCC=O CNCCNCCN CNCCNCCO CNCCNCNC CNCNCCC=O CNCNCCCN N=CNCCCCN N=CNCCCNC N=CNCCNC=O NC=CCNCC=O NC=CCNCCN NC=CNCCCO NCCCCCC=O NCCCCCCN NCCCCNC=O NCCCNCC=O NCCCNCCN NCCCNCCO NCCNCCC=O NCCNCCCO NCNC=CNC=O NCNCCNC=O O=CCNCCCO O=CNC=CNC=O O=CNCCNC=O OCCCNCCO;25 13 10 1 1 7 16 21 3 1 2 6 10 22 4 9 2 8 2 1 1 2 1 5 5 13 4 19 2 7 3 1 5 7 3 1 2 1 1 1 2 3 6 1 10 3 10 10 3 2 5 14 2 1 1 1 3 4 3 2 2 1 1 1 1 2 1 4 4 3 2 10 1 1 5 16 2 2 1 1 1 1 2 5 2 7 1 2 1 2 1 8 1 1 5 2 1 1 2 1 1 1 2 3 1 1 4 1 4 1 8 2 2 1 2 1 6 3 16 1 1 2 1 2 1 2 1 8 1 1 1 2 1 1 1 1 1 1 1 4 6 2 1 1 1 1 1 2 1 1 1 1 3 1 1 4 1 1 1 1 2 8 1 1 1 2 1 2 4 1 10 9 1 1 1 1 1 1 2 1 1 1 1 1 4 12 2 1 1 1 1 1 1 1 2 1 1 1 1 2 5 1 1 2 1 1 2 1 1 1
|
|
|
8210
|
|
|
8211 $$$$
|
|
|
8212 Levotofisopam
|
|
|
8213 NPC 12051113412D
|
|
|
8214
|
|
|
8215 28 30 0 0 0 0 999 V2000
|
|
|
8216 1.7444 -2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8217 1.7432 -2.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8218 2.4581 -3.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8219 2.4563 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8220 3.1747 -2.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8221 3.1716 -2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8222 3.8229 -1.5652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
8223 3.8329 -3.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8224 4.6384 -1.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8225 4.6477 -3.2502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8226 5.0033 -2.4927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8227 3.6320 -0.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8228 1.0298 -1.6835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8229 1.0296 -0.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8230 1.0284 -3.3351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8231 0.3143 -2.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8232 5.1481 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8233 3.6547 -4.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8234 2.8679 -4.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8235 2.6896 -5.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8236 3.2984 -5.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8237 4.0884 -5.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8238 4.2630 -4.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8239 4.6989 -6.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8240 4.5235 -6.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8241 3.1213 -6.6614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8242 2.3349 -6.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8243 4.2317 -0.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8244 3 5 2 0 0 0 0
|
|
|
8245 13 14 1 0 0 0 0
|
|
|
8246 6 7 1 0 0 0 0
|
|
|
8247 2 15 1 0 0 0 0
|
|
|
8248 1 2 2 0 0 0 0
|
|
|
8249 15 16 1 0 0 0 0
|
|
|
8250 5 8 1 0 0 0 0
|
|
|
8251 9 17 1 0 0 0 0
|
|
|
8252 6 4 2 0 0 0 0
|
|
|
8253 8 18 1 0 0 0 0
|
|
|
8254 7 9 1 0 0 0 0
|
|
|
8255 18 19 2 0 0 0 0
|
|
|
8256 4 1 1 0 0 0 0
|
|
|
8257 19 20 1 0 0 0 0
|
|
|
8258 8 10 2 0 0 0 0
|
|
|
8259 20 21 2 0 0 0 0
|
|
|
8260 21 22 1 0 0 0 0
|
|
|
8261 9 11 2 0 0 0 0
|
|
|
8262 22 23 2 0 0 0 0
|
|
|
8263 23 18 1 0 0 0 0
|
|
|
8264 10 11 1 0 0 0 0
|
|
|
8265 22 24 1 0 0 0 0
|
|
|
8266 2 3 1 0 0 0 0
|
|
|
8267 24 25 1 0 0 0 0
|
|
|
8268 7 12 1 6 0 0 0
|
|
|
8269 21 26 1 0 0 0 0
|
|
|
8270 5 6 1 0 0 0 0
|
|
|
8271 26 27 1 0 0 0 0
|
|
|
8272 1 13 1 0 0 0 0
|
|
|
8273 12 28 1 0 0 0 0
|
|
|
8274 M END
|
|
|
8275 > <Name>
|
|
|
8276 Levotofisopam
|
|
|
8277
|
|
|
8278 > <MolecularFormula>
|
|
|
8279 C22H26N2O4
|
|
|
8280
|
|
|
8281 > <MolecularWeight>
|
|
|
8282 382.45
|
|
|
8283
|
|
|
8284 > <ExactMass>
|
|
|
8285 382.1893
|
|
|
8286
|
|
|
8287 > <HeavyAtoms>
|
|
|
8288 28
|
|
|
8289
|
|
|
8290 > <Rings>
|
|
|
8291 3
|
|
|
8292
|
|
|
8293 > <AromaticRings>
|
|
|
8294 2
|
|
|
8295
|
|
|
8296 > <MolecularVolume>
|
|
|
8297 366.32
|
|
|
8298
|
|
|
8299 > <RotatableBonds>
|
|
|
8300 6
|
|
|
8301
|
|
|
8302 > <HydrogenBondDonors>
|
|
|
8303 0
|
|
|
8304
|
|
|
8305 > <HydrogenBondAcceptors>
|
|
|
8306 6
|
|
|
8307
|
|
|
8308 > <SLogP>
|
|
|
8309 4.44
|
|
|
8310
|
|
|
8311 > <SMR>
|
|
|
8312 110.87
|
|
|
8313
|
|
|
8314 > <TPSA>
|
|
|
8315 61.64
|
|
|
8316
|
|
|
8317 > <Fsp3Carbons>
|
|
|
8318 0.36
|
|
|
8319
|
|
|
8320 > <Sp3Carbons>
|
|
|
8321 8
|
|
|
8322
|
|
|
8323 > <MolecularComplexity>
|
|
|
8324 54
|
|
|
8325
|
|
|
8326 > <PathLengthFingerprints>
|
|
|
8327 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;146;NumericalValues;IDsAndValuesString;C N O C:C C=N CC CO NN C:C:C C:CC C:CO C=NN CC=N CCC COC C:C:C:C C:C:CC C:C:CO C:CC=N C:CCC C:COC C=NN=C CC:CC CC=NN CCC=N CCCC OC:CO C:C:C:C:C C:C:C:CC C:C:C:CO C:C:CC=N C:C:CCC C:C:COC C:CC=NN C:CCC:C C:CCC=N C:CCCC C=NN=CC CC:C:CO CC:CC=N CC:CCC CCC=NN CCCC=N CCCCC COC:CO C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CO C:C:C:CC=N C:C:C:CCC C:C:C:COC C:C:CC=NN C:C:CCC:C C:C:CCC=N C:C:CCCC C:CC=NN=C C:CCC:CC C:CCC=NN C=NN=CCC CC:C:C:CO CC:C:COC CC:CC=NN CC:CCC=N CC:CCCC CC=NN=CC CCC:C:CO CCC:CC=N CCC:CCC CCCC=NN COC:COC N=CC:C:CO C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CO C:C:C:C:CC=N C:C:C:C:CCC C:C:C:C:COC C:C:C:CC=NN C:C:C:CCC:C C:C:C:CCC=N C:C:C:CCCC C:C:CC=NN=C C:C:CCC:C:C C:C:CCC:CC C:C:CCC=NN C:CC=NN=CC C:CCC:C:CO C:CCC:CCC C:CCC=NN=C C=NN=CCCC CC:C:C:C:CO CC:C:C:COC CC=NN=CCC CCC:C:C:CO CCC:C:COC CCC:CC=NN CCC:CCC=N CCC:CCCC CCCC:C:CO CCCC:CC=N COC:C:CC=N N=CC:C:C:CO N=CCC:C:CO NN=CC:C:CO C:C:C:C:C:CC=N C:C:C:C:C:CCC C:C:C:C:C:COC C:C:C:C:CC=NN C:C:C:C:CCC:C C:C:C:C:CCC=N C:C:C:C:CCCC C:C:C:CC=NN=C C:C:C:CCC:C:C C:C:C:CCC:CC C:C:C:CCC=NN C:C:CC=NN=CC C:C:CCC:C:CO C:C:CCC:CCC C:C:CCC=NN=C C:CC=NN=CCC C:CCC:C:C:CO C:CCC:C:COC C:CCC:CCC=N C:CCC:CCCC C:CCC=NN=CC C=NN=CC:C:CO CC:C:C:C:C:C:C CC:C:C:C:C:CC CC:C:C:C:COC CC:CC=NN=CC CC:CCC:C:CO CC=NN=CCCC CCC:C:C:C:CO CCC:C:C:COC CCCC:C:C:CO CCCC:C:COC CCCC:CC=NN COC:C:C:CC=N COC:C:CC=NN COC:C:CCC=N N=CC:C:C:C:CO N=CCC:C:C:CO NN=CC:C:C:CO NN=CCC:C:CO OC:C:C:C:C:C:C OC:C:C:C:C:CO;22 2 4 12 2 7 8 1 12 6 8 2 4 6 4 12 6 8 4 8 8 1 1 4 2 4 2 12 6 8 4 8 8 4 4 2 4 4 3 1 3 2 1 1 4 2 6 8 4 8 8 4 8 2 4 4 2 2 2 6 3 1 1 2 4 4 2 2 1 2 2 2 3 4 4 8 8 4 8 2 4 4 4 2 2 7 4 4 1 1 3 6 4 8 4 1 1 2 2 2 2 4 1 2 2 4 4 4 8 2 4 4 8 2 2 8 4 4 1 8 8 4 2 4 2 2 3 1 3 1 1 2 4 8 4 2 1 4 2 1 2 2 4 1 4 2
|
|
|
8328
|
|
|
8329 $$$$
|
|
|
8330 Hydrocortisone phosphate
|
|
|
8331 NPC 12051113412D
|
|
|
8332
|
|
|
8333 33 36 0 0 0 0 999 V2000
|
|
|
8334 0.2369 0.3597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
8335 0.2369 -0.4681 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
8336 1.0448 0.6194 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
8337 -0.4882 0.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8338 0.2255 1.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8339 -0.4882 -0.8821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
8340 1.0219 -0.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8341 1.4986 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8342 1.0448 1.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8343 2.0382 0.6194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8344 -1.1960 0.3597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
8345 -1.1960 -0.4681 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
8346 -0.4882 -1.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8347 1.5271 1.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8348 0.4196 1.6385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8349 -1.9097 0.7736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8350 -1.9097 -0.8821 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
8351 -1.1960 -2.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8352 2.2437 1.4101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8353 -1.9097 -1.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8354 -2.6290 -0.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8355 -1.9097 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8356 2.8232 1.9611 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8357 -2.6290 -2.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8358 -3.3426 -0.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8359 2.2123 2.4035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8360 3.5482 1.6186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8361 3.4311 2.5234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8362 -3.3426 -1.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8363 -4.0621 -2.1238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8364 -1.1960 -1.2931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8365 0.2369 -1.2931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8366 -0.4882 -0.0571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8367 1 2 1 0 0 0 0
|
|
|
8368 1 3 1 0 0 0 0
|
|
|
8369 1 4 1 0 0 0 0
|
|
|
8370 1 5 1 1 0 0 0
|
|
|
8371 2 6 1 0 0 0 0
|
|
|
8372 2 7 1 0 0 0 0
|
|
|
8373 3 8 1 0 0 0 0
|
|
|
8374 3 9 1 1 0 0 0
|
|
|
8375 3 10 1 6 0 0 0
|
|
|
8376 4 11 1 0 0 0 0
|
|
|
8377 6 12 1 0 0 0 0
|
|
|
8378 6 13 1 0 0 0 0
|
|
|
8379 9 14 1 0 0 0 0
|
|
|
8380 9 15 2 0 0 0 0
|
|
|
8381 11 16 1 1 0 0 0
|
|
|
8382 12 17 1 0 0 0 0
|
|
|
8383 13 18 1 0 0 0 0
|
|
|
8384 14 19 1 0 0 0 0
|
|
|
8385 17 20 1 0 0 0 0
|
|
|
8386 17 21 1 0 0 0 0
|
|
|
8387 17 22 1 1 0 0 0
|
|
|
8388 19 23 1 0 0 0 0
|
|
|
8389 20 24 2 0 0 0 0
|
|
|
8390 21 25 1 0 0 0 0
|
|
|
8391 23 26 2 0 0 0 0
|
|
|
8392 23 27 1 0 0 0 0
|
|
|
8393 23 28 1 0 0 0 0
|
|
|
8394 24 29 1 0 0 0 0
|
|
|
8395 29 30 2 0 0 0 0
|
|
|
8396 7 8 1 0 0 0 0
|
|
|
8397 11 12 1 0 0 0 0
|
|
|
8398 18 20 1 0 0 0 0
|
|
|
8399 25 29 1 0 0 0 0
|
|
|
8400 12 31 1 6 0 0 0
|
|
|
8401 2 32 1 6 0 0 0
|
|
|
8402 6 33 1 1 0 0 0
|
|
|
8403 M END
|
|
|
8404 > <Name>
|
|
|
8405 Hydrocortisone phosphate
|
|
|
8406
|
|
|
8407 > <MolecularFormula>
|
|
|
8408 C21H31O8P
|
|
|
8409
|
|
|
8410 > <MolecularWeight>
|
|
|
8411 442.44
|
|
|
8412
|
|
|
8413 > <ExactMass>
|
|
|
8414 442.1757
|
|
|
8415
|
|
|
8416 > <HeavyAtoms>
|
|
|
8417 30
|
|
|
8418
|
|
|
8419 > <Rings>
|
|
|
8420 4
|
|
|
8421
|
|
|
8422 > <AromaticRings>
|
|
|
8423 0
|
|
|
8424
|
|
|
8425 > <MolecularVolume>
|
|
|
8426 404.65
|
|
|
8427
|
|
|
8428 > <RotatableBonds>
|
|
|
8429 4
|
|
|
8430
|
|
|
8431 > <HydrogenBondDonors>
|
|
|
8432 4
|
|
|
8433
|
|
|
8434 > <HydrogenBondAcceptors>
|
|
|
8435 8
|
|
|
8436
|
|
|
8437 > <SLogP>
|
|
|
8438 3.10
|
|
|
8439
|
|
|
8440 > <SMR>
|
|
|
8441 107.29
|
|
|
8442
|
|
|
8443 > <TPSA>
|
|
|
8444 141.36
|
|
|
8445
|
|
|
8446 > <Fsp3Carbons>
|
|
|
8447 0.81
|
|
|
8448
|
|
|
8449 > <Sp3Carbons>
|
|
|
8450 17
|
|
|
8451
|
|
|
8452 > <MolecularComplexity>
|
|
|
8453 55
|
|
|
8454
|
|
|
8455 > <PathLengthFingerprints>
|
|
|
8456 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;87;NumericalValues;IDsAndValuesString;C O P C=C C=O CC CO O=P OP C=CC CC=O CCC CCO COP O=PO OPO C=CC=O C=CCC CC=CC CCC=O CCCC CCCO CCOP COP=O COPO O=CCO C=CCCC CC=CC=O CC=CCC CCCC=O CCCCC CCCCO CCCOP CCOP=O CCOPO O=CCOP OCCCO C=CCCCC C=CCCCO CC=CCCC CCC=CC=O CCC=CCC CCCCC=O CCCCCC CCCCCO CCCCOP CCCOP=O CCCOPO O=CCOP=O O=CCOPO OCCCCO OCCCOP C=CCCCC=O C=CCCCCC CC=CCCCC CC=CCCCO CCC=CCCC CCCC=CC=O CCCCCC=O CCCCCCC CCCCCCO CCCCCOP CCCCOP=O CCCCOPO O=CCCCCO O=POCCCO OCCCCCC OCCCOPO C=CCCCCCC C=CCCCCCO CC=CCCCCC CCC=CCCCC CCC=CCCCO CCCC=CCCC CCCCC=CC=O CCCCCCC=O CCCCCCCC CCCCCCCO CCCCCCOP CCCCCOP=O CCCCCOPO O=CC=CCCCC O=CC=CCCCO O=CCCCCCC O=CCCCCCO OCCCCCCC OCCCCCCO;21 8 1 1 2 23 3 1 3 3 4 35 6 1 3 3 1 5 2 3 51 9 1 1 2 2 5 2 6 5 65 14 1 1 2 1 1 6 1 4 4 3 7 72 18 2 1 2 1 2 1 1 1 10 6 1 4 3 8 95 17 4 2 4 1 1 8 2 17 1 10 7 1 1 5 10 117 25 4 4 8 1 1 4 1 2 2
|
|
|
8457
|
|
|
8458 $$$$
|
|
|
8459 Betamicin
|
|
|
8460 NPC 12051113412D
|
|
|
8461
|
|
|
8462 33 35 0 0 0 0 999 V2000
|
|
|
8463 -2.2375 -7.4687 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
8464 -2.6500 -6.7543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8465 -3.4750 -6.7543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
8466 -3.8875 -7.4687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
8467 -3.4750 -8.1832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
8468 -2.6500 -8.1832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
8469 -3.8875 -6.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8470 -4.7125 -6.0398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8471 -4.7125 -7.4687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8472 -3.8875 -8.8977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8473 -2.2375 -8.8977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8474 -1.4125 -7.4687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8475 -0.5875 -7.4687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
8476 1.0626 -7.4687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
8477 0.6500 -6.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8478 -0.1750 -6.7543 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
8479 -0.1750 -8.1832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
8480 0.6500 -8.1832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
8481 -0.5875 -6.0398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8482 -0.5875 -8.8977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8483 1.8876 -7.4687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8484 1.0625 -8.8977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8485 1.4750 -9.6122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
8486 2.7126 -10.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8487 2.3001 -9.6122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8488 1.0625 -10.3266 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
8489 1.4750 -11.0411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
8490 2.3001 -11.0411 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
8491 0.2375 -10.3266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8492 1.0625 -11.7556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8493 1.4750 -12.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8494 2.3001 -11.8661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8495 3.0145 -11.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8496 1 2 1 0 0 0 0
|
|
|
8497 2 3 1 0 0 0 0
|
|
|
8498 3 4 1 0 0 0 0
|
|
|
8499 4 5 1 0 0 0 0
|
|
|
8500 5 6 1 0 0 0 0
|
|
|
8501 1 6 1 0 0 0 0
|
|
|
8502 3 7 1 1 0 0 0
|
|
|
8503 7 8 1 0 0 0 0
|
|
|
8504 4 9 1 6 0 0 0
|
|
|
8505 5 10 1 1 0 0 0
|
|
|
8506 6 11 1 6 0 0 0
|
|
|
8507 1 12 1 6 0 0 0
|
|
|
8508 16 13 1 0 0 0 0
|
|
|
8509 13 17 1 0 0 0 0
|
|
|
8510 14 15 1 0 0 0 0
|
|
|
8511 15 16 1 0 0 0 0
|
|
|
8512 17 18 1 0 0 0 0
|
|
|
8513 14 18 1 0 0 0 0
|
|
|
8514 16 19 1 1 0 0 0
|
|
|
8515 17 20 1 1 0 0 0
|
|
|
8516 14 21 1 1 0 0 0
|
|
|
8517 18 22 1 6 0 0 0
|
|
|
8518 25 23 1 0 0 0 0
|
|
|
8519 23 26 1 0 0 0 0
|
|
|
8520 24 25 1 0 0 0 0
|
|
|
8521 26 27 1 0 0 0 0
|
|
|
8522 27 28 1 0 0 0 0
|
|
|
8523 24 28 1 0 0 0 0
|
|
|
8524 26 29 1 1 0 0 0
|
|
|
8525 27 30 1 6 0 0 0
|
|
|
8526 30 31 1 0 0 0 0
|
|
|
8527 28 32 1 6 0 0 0
|
|
|
8528 28 33 1 1 0 0 0
|
|
|
8529 23 22 1 1 0 0 0
|
|
|
8530 13 12 1 6 0 0 0
|
|
|
8531 M END
|
|
|
8532 > <Name>
|
|
|
8533 Betamicin
|
|
|
8534
|
|
|
8535 > <MolecularFormula>
|
|
|
8536 C19H38N4O10
|
|
|
8537
|
|
|
8538 > <MolecularWeight>
|
|
|
8539 482.53
|
|
|
8540
|
|
|
8541 > <ExactMass>
|
|
|
8542 482.2588
|
|
|
8543
|
|
|
8544 > <HeavyAtoms>
|
|
|
8545 33
|
|
|
8546
|
|
|
8547 > <Rings>
|
|
|
8548 3
|
|
|
8549
|
|
|
8550 > <AromaticRings>
|
|
|
8551 0
|
|
|
8552
|
|
|
8553 > <MolecularVolume>
|
|
|
8554 432.08
|
|
|
8555
|
|
|
8556 > <RotatableBonds>
|
|
|
8557 6
|
|
|
8558
|
|
|
8559 > <HydrogenBondDonors>
|
|
|
8560 10
|
|
|
8561
|
|
|
8562 > <HydrogenBondAcceptors>
|
|
|
8563 14
|
|
|
8564
|
|
|
8565 > <SLogP>
|
|
|
8566 -1.42
|
|
|
8567
|
|
|
8568 > <SMR>
|
|
|
8569 119.42
|
|
|
8570
|
|
|
8571 > <TPSA>
|
|
|
8572 252.53
|
|
|
8573
|
|
|
8574 > <Fsp3Carbons>
|
|
|
8575 1.00
|
|
|
8576
|
|
|
8577 > <Sp3Carbons>
|
|
|
8578 19
|
|
|
8579
|
|
|
8580 > <MolecularComplexity>
|
|
|
8581 56
|
|
|
8582
|
|
|
8583 > <PathLengthFingerprints>
|
|
|
8584 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;111;NumericalValues;IDsAndValuesString;C N O CC CN CO CCC CCN CCO CNC COC OCO CCCC CCCN CCCO CCNC CCOC COCO NCCO OCCO CCCCC CCCCN CCCCO CCCNC CCCOC CCOCC CCOCO CNCCO COCCN COCCO COCOC NCCCN NCCCO OCCCO CCCCCC CCCCCN CCCCCO CCCCOC CCCOCC CCCOCO CCOCCN CCOCCO CCOCOC CNCCCO COCCCN COCCCO NCCCCO NCCOCO OCCCCO OCCOCO CCCCCCC CCCCCCN CCCCCCO CCCCCOC CCCCOCC CCCCOCO CCCOCCC CCCOCCN CCCOCCO CCCOCOC CCOCCCN CCOCCCO CCOCOCC CNCCCOC COCCCCN COCCCCO COCCCOC COCOCCN COCOCCO NCCCCCN NCCCCCO NCCCOCO NCCOCCO OCCCCCO OCCCOCO OCCOCCO CCCCCCOC CCCCCOCC CCCCCOCO CCCCOCCC CCCCOCCN CCCCOCCO CCCCOCOC CCCOCCCN CCCOCCCO CCCOCOCC CCOCCCCN CCOCCCCO CCOCCCNC CCOCCCOC CCOCOCCN CCOCOCCO CNCCCOCO COCCCCCO COCCCOCO COCOCCCN COCOCCCO NCCCCCCC NCCCCCCO NCCCCOCO NCCCOCCC NCCCOCCN NCCCOCCO NCCOCCCO OCCCCCCC OCCCCCCO OCCCCCOC OCCCCOCC OCCCCOCO OCCCOCCC OCCCOCCO;19 4 10 16 5 14 15 7 24 1 4 2 12 8 20 2 11 4 5 10 10 5 18 3 11 7 7 2 3 8 2 1 6 6 2 5 12 7 10 7 3 11 7 3 3 5 5 3 6 4 1 3 5 10 8 5 4 3 7 7 3 6 6 3 4 6 1 3 4 1 3 1 3 2 3 4 4 11 4 8 2 6 5 2 3 12 4 5 3 2 5 7 1 3 2 1 3 2 4 4 2 1 3 2 3 2 2 4 2 2 5
|
|
|
8585
|
|
|
8586 $$$$
|
|
|
8587 Ecomustine
|
|
|
8588 NPC 12051113412D
|
|
|
8589
|
|
|
8590 20 20 0 0 1 0 999 V2000
|
|
|
8591 -0.7687 0.2812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
8592 -1.1812 0.9957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8593 -2.0063 0.9957 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
8594 -2.4188 0.2812 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
8595 -2.0063 -0.4332 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
8596 -1.1812 -0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8597 -2.4188 1.7102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8598 -2.0062 2.4247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8599 -3.2438 0.2812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8600 -2.4188 -1.1477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8601 -2.0062 -1.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8602 -2.4187 -2.5766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8603 -1.1812 -1.8622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8604 -0.7688 -1.1477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8605 -0.7687 -2.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8606 0.0563 -2.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8607 0.4688 -3.2911 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8608 0.0563 0.2812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8609 0.4688 -0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8610 0.0562 -1.1477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8611 1 2 1 0 0 0 0
|
|
|
8612 2 3 1 0 0 0 0
|
|
|
8613 3 4 1 0 0 0 0
|
|
|
8614 4 5 1 0 0 0 0
|
|
|
8615 5 6 1 0 0 0 0
|
|
|
8616 1 6 1 0 0 0 0
|
|
|
8617 3 7 1 1 0 0 0
|
|
|
8618 7 8 1 0 0 0 0
|
|
|
8619 4 9 1 6 0 0 0
|
|
|
8620 5 10 1 1 0 0 0
|
|
|
8621 10 11 1 0 0 0 0
|
|
|
8622 11 12 2 0 0 0 0
|
|
|
8623 11 13 1 0 0 0 0
|
|
|
8624 13 14 1 0 0 0 0
|
|
|
8625 13 15 1 0 0 0 0
|
|
|
8626 15 16 1 0 0 0 0
|
|
|
8627 16 17 1 0 0 0 0
|
|
|
8628 1 18 1 6 0 0 0
|
|
|
8629 18 19 1 0 0 0 0
|
|
|
8630 14 20 2 0 0 0 0
|
|
|
8631 M END
|
|
|
8632 > <Name>
|
|
|
8633 Ecomustine
|
|
|
8634
|
|
|
8635 > <MolecularFormula>
|
|
|
8636 C10H18ClN3O6
|
|
|
8637
|
|
|
8638 > <MolecularWeight>
|
|
|
8639 311.72
|
|
|
8640
|
|
|
8641 > <ExactMass>
|
|
|
8642 311.0884
|
|
|
8643
|
|
|
8644 > <HeavyAtoms>
|
|
|
8645 20
|
|
|
8646
|
|
|
8647 > <Rings>
|
|
|
8648 1
|
|
|
8649
|
|
|
8650 > <AromaticRings>
|
|
|
8651 0
|
|
|
8652
|
|
|
8653 > <MolecularVolume>
|
|
|
8654 264.87
|
|
|
8655
|
|
|
8656 > <RotatableBonds>
|
|
|
8657 8
|
|
|
8658
|
|
|
8659 > <HydrogenBondDonors>
|
|
|
8660 3
|
|
|
8661
|
|
|
8662 > <HydrogenBondAcceptors>
|
|
|
8663 9
|
|
|
8664
|
|
|
8665 > <SLogP>
|
|
|
8666 1.40
|
|
|
8667
|
|
|
8668 > <SMR>
|
|
|
8669 72.44
|
|
|
8670
|
|
|
8671 > <TPSA>
|
|
|
8672 122.76
|
|
|
8673
|
|
|
8674 > <Fsp3Carbons>
|
|
|
8675 0.90
|
|
|
8676
|
|
|
8677 > <Sp3Carbons>
|
|
|
8678 9
|
|
|
8679
|
|
|
8680 > <MolecularComplexity>
|
|
|
8681 75
|
|
|
8682
|
|
|
8683 > <PathLengthFingerprints>
|
|
|
8684 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;127;NumericalValues;IDsAndValuesString;C Cl N O C=O CC CCl CN CO N=O NN CCC CCCl CCN CCO CNC CNN COC NC=O NCN NN=O OCO CCCC CCCN CCCO CCNC CCNN CCOC CNC=O CNCN CNN=O COCO ClCCN NCCO NCNN NNC=O OCCO CCCCC CCCCN CCCCO CCCNC CCCOC CCNC=O CCNCN CCNN=O CCOCC CCOCO CNCCCl CNCCO CNCNC CNCNN COCCO COCOC ClCCNN NCCCO NCNN=O O=CNN=O OCCCO CCCCCC CCCCCO CCCCNC CCCCOC CCCNC=O CCCNCN CCCOCC CCCOCO CCNCNC CCNCNN CCOCCO CCOCOC CNCCCO CNCNN=O COCCCN ClCCNC=O ClCCNCN ClCCNN=O NCCCCO NCNCCO O=CNCCO OCCCCO OCCOCO CCCCCCO CCCCCOC CCCCNC=O CCCCNCN CCCNCNC CCCNCNN CCCOCCO CCCOCOC CCNCNCC CCNCNN=O CCOCCCN CNCCCCO CNCCCOC CNCNCCCl CNCNCCO COCCCCO COCOCCO NCCCOCO NCNCCCO NNCNCCO O=CNCCCO OCCCCCO CCCCCCOC CCCCNCNC CCCCNCNN CCCNCNCC CCCNCNN=O CCNCNCCCl CCNCNCCO CCOCCCCO CCOCCCNC CNCCCOCO CNCNCCCO COCCCCCO COCCCNC=O COCCCNCN COCOCCCN NCCCOCCC NCCCOCCO NCNCCCCO NNCNCCCO O=CNCCCCO O=NNCNCCO OCCCCCCO OCCCCCOC OCCCCOCC;10 1 3 6 1 6 1 4 6 1 1 4 1 3 7 2 2 2 2 1 1 1 3 2 6 3 1 4 2 2 2 2 1 1 1 1 2 2 1 5 2 3 3 3 1 2 2 1 1 1 1 2 1 1 3 1 1 1 1 3 1 1 2 2 1 1 3 2 2 2 3 1 3 1 1 1 1 1 1 2 2 3 2 1 1 2 2 1 1 2 2 2 1 3 1 1 2 2 1 3 1 3 1 2 1 1 2 2 2 1 1 2 1 3 1 3 3 1 1 2 1 3 1 1 2 1 1
|
|
|
8685
|
|
|
8686 $$$$
|
|
|
8687 Promegestone
|
|
|
8688 NPC 12051113412D
|
|
|
8689
|
|
|
8690 26 29 0 0 1 0 999 V2000
|
|
|
8691 3.2852 2.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8692 2.8098 1.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8693 1.9882 1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8694 1.6420 2.2502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8695 1.5128 0.8271 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
8696 1.5244 1.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8697 1.9977 0.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8698 1.5128 -0.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8699 0.7281 -0.2528 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
8700 0.0137 -0.6653 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
8701 0.0137 -1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8702 -0.7008 -1.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8703 -1.4153 -1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8704 -2.1297 -1.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8705 -2.8442 -1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8706 -3.5587 -1.9028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8707 -2.8442 -0.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8708 -2.1297 -0.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8709 -1.4153 -0.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8710 -0.7008 -0.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8711 -0.7008 0.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8712 0.0137 0.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8713 0.7281 0.5722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
8714 0.6694 1.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8715 0.7281 -1.0778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8716 0.0137 0.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8717 1 2 1 0 0 0 0
|
|
|
8718 2 3 1 0 0 0 0
|
|
|
8719 3 4 2 0 0 0 0
|
|
|
8720 5 6 1 6 0 0 0
|
|
|
8721 5 7 1 0 0 0 0
|
|
|
8722 7 8 1 0 0 0 0
|
|
|
8723 9 8 1 0 0 0 0
|
|
|
8724 9 10 1 0 0 0 0
|
|
|
8725 10 11 1 0 0 0 0
|
|
|
8726 11 12 1 0 0 0 0
|
|
|
8727 12 13 1 0 0 0 0
|
|
|
8728 13 14 2 0 0 0 0
|
|
|
8729 14 15 1 0 0 0 0
|
|
|
8730 15 16 2 0 0 0 0
|
|
|
8731 15 17 1 0 0 0 0
|
|
|
8732 17 18 1 0 0 0 0
|
|
|
8733 18 19 1 0 0 0 0
|
|
|
8734 13 19 1 0 0 0 0
|
|
|
8735 19 20 2 0 0 0 0
|
|
|
8736 10 20 1 0 0 0 0
|
|
|
8737 20 21 1 0 0 0 0
|
|
|
8738 21 22 1 0 0 0 0
|
|
|
8739 22 23 1 0 0 0 0
|
|
|
8740 5 23 1 0 0 0 0
|
|
|
8741 9 23 1 0 0 0 0
|
|
|
8742 23 24 1 1 0 0 0
|
|
|
8743 9 25 1 6 0 0 0
|
|
|
8744 10 26 1 1 0 0 0
|
|
|
8745 5 3 1 1 0 0 0
|
|
|
8746 M END
|
|
|
8747 > <Name>
|
|
|
8748 Promegestone
|
|
|
8749
|
|
|
8750 > <MolecularFormula>
|
|
|
8751 C22H30O2
|
|
|
8752
|
|
|
8753 > <MolecularWeight>
|
|
|
8754 326.47
|
|
|
8755
|
|
|
8756 > <ExactMass>
|
|
|
8757 326.2246
|
|
|
8758
|
|
|
8759 > <HeavyAtoms>
|
|
|
8760 24
|
|
|
8761
|
|
|
8762 > <Rings>
|
|
|
8763 4
|
|
|
8764
|
|
|
8765 > <AromaticRings>
|
|
|
8766 0
|
|
|
8767
|
|
|
8768 > <MolecularVolume>
|
|
|
8769 346.74
|
|
|
8770
|
|
|
8771 > <RotatableBonds>
|
|
|
8772 2
|
|
|
8773
|
|
|
8774 > <HydrogenBondDonors>
|
|
|
8775 0
|
|
|
8776
|
|
|
8777 > <HydrogenBondAcceptors>
|
|
|
8778 2
|
|
|
8779
|
|
|
8780 > <SLogP>
|
|
|
8781 5.18
|
|
|
8782
|
|
|
8783 > <SMR>
|
|
|
8784 95.54
|
|
|
8785
|
|
|
8786 > <TPSA>
|
|
|
8787 34.14
|
|
|
8788
|
|
|
8789 > <Fsp3Carbons>
|
|
|
8790 0.73
|
|
|
8791
|
|
|
8792 > <Sp3Carbons>
|
|
|
8793 16
|
|
|
8794
|
|
|
8795 > <MolecularComplexity>
|
|
|
8796 35
|
|
|
8797
|
|
|
8798 > <PathLengthFingerprints>
|
|
|
8799 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;58;NumericalValues;IDsAndValuesString;C O C=C C=O CC C=CC CC=O CCC C=CC=C C=CC=O C=CCC CC=CC CCC=O CCCC C=CC=CC C=CCCC CC=CC=O CC=CCC CCCC=O CCCCC C=CC=CC=O C=CC=CCC C=CCCC=O C=CCCCC CC=CC=CC CC=CCCC CCC=CC=O CCC=CCC CCCCC=O CCCCCC C=CC=CCCC C=CCCCC=C C=CCCCC=O C=CCCCCC CC=CC=CC=O CC=CC=CCC CC=CCCC=O CC=CCCCC CCC=CCCC CCCC=CC=O CCCCCC=O CCCCCCC C=CC=CCCCC C=CCCCC=CC C=CCCCCC=O C=CCCCCCC CC=CC=CCCC CC=CCCCCC CCC=CC=CC=O CCC=CC=CCC CCC=CCCC=O CCC=CCCCC CCCC=CCCC CCCCC=CC=O CCCCCCC=O CCCCCCCC O=CC=CCCCC O=CCCCCCC;22 2 2 2 23 7 4 32 1 1 8 6 5 44 3 9 2 14 5 51 1 4 1 12 2 12 2 6 5 51 4 1 1 15 2 5 2 21 13 1 6 60 9 3 2 15 5 25 3 3 3 23 7 1 5 64 2 4
|
|
|
8800
|
|
|
8801 $$$$
|
|
|
8802 Eplerenone
|
|
|
8803 NPC 12051113412D
|
|
|
8804
|
|
|
8805 32 37 0 0 0 0 999 V2000
|
|
|
8806 -0.9043 -1.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8807 -0.9043 -2.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8808 -0.1921 -3.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8809 -0.1921 -1.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8810 0.5199 -1.9210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
8811 0.5164 -2.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8812 1.2252 -3.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8813 1.9421 -2.7522 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
8814 1.9457 -1.9319 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
8815 1.9627 -0.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8816 2.6760 -0.6992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
8817 2.6625 -1.5294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
8818 3.4648 -0.4570 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
8819 1.2314 -1.5125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
8820 1.2376 -0.6823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
8821 0.5155 -1.0920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8822 2.9481 0.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8823 4.1926 -0.1615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8824 3.4732 0.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8825 4.2583 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8826 -1.6181 -3.1597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8827 2.5252 -3.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8828 2.5210 -4.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8829 3.2378 -2.9170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8830 4.0337 -3.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8831 1.1014 -2.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8832 1.9377 -1.1043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8833 3.3112 -1.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8834 5.0185 0.8676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8835 2.6544 -2.3544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8836 3.4430 -1.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8837 3.9388 -1.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8838 15 14 1 0 0 0 0
|
|
|
8839 14 16 1 6 0 0 0
|
|
|
8840 5 14 1 0 0 0 0
|
|
|
8841 6 7 1 0 0 0 0
|
|
|
8842 7 8 1 0 0 0 0
|
|
|
8843 8 9 1 0 0 0 0
|
|
|
8844 13 17 1 6 0 0 0
|
|
|
8845 14 9 1 0 0 0 0
|
|
|
8846 13 18 1 1 0 0 0
|
|
|
8847 3 6 2 0 0 0 0
|
|
|
8848 17 19 1 0 0 0 0
|
|
|
8849 5 4 1 0 0 0 0
|
|
|
8850 18 20 1 0 0 0 0
|
|
|
8851 19 20 1 0 0 0 0
|
|
|
8852 9 12 1 0 0 0 0
|
|
|
8853 2 21 2 0 0 0 0
|
|
|
8854 11 10 1 0 0 0 0
|
|
|
8855 8 22 1 6 0 0 0
|
|
|
8856 10 15 1 0 0 0 0
|
|
|
8857 22 23 2 0 0 0 0
|
|
|
8858 22 24 1 0 0 0 0
|
|
|
8859 5 6 1 0 0 0 0
|
|
|
8860 24 25 1 0 0 0 0
|
|
|
8861 5 26 1 1 0 0 0
|
|
|
8862 1 2 1 0 0 0 0
|
|
|
8863 9 27 1 1 0 0 0
|
|
|
8864 1 4 1 0 0 0 0
|
|
|
8865 11 28 1 1 0 0 0
|
|
|
8866 2 3 1 0 0 0 0
|
|
|
8867 20 29 2 0 0 0 0
|
|
|
8868 12 30 1 6 0 0 0
|
|
|
8869 11 13 1 0 0 0 0
|
|
|
8870 11 12 1 0 0 0 0
|
|
|
8871 12 31 1 0 0 0 0
|
|
|
8872 31 32 1 0 0 0 0
|
|
|
8873 32 13 1 0 0 0 0
|
|
|
8874 15 16 1 6 0 0 0
|
|
|
8875 M END
|
|
|
8876 > <Name>
|
|
|
8877 Eplerenone
|
|
|
8878
|
|
|
8879 > <MolecularFormula>
|
|
|
8880 C24H30O6
|
|
|
8881
|
|
|
8882 > <MolecularWeight>
|
|
|
8883 414.49
|
|
|
8884
|
|
|
8885 > <ExactMass>
|
|
|
8886 414.2042
|
|
|
8887
|
|
|
8888 > <HeavyAtoms>
|
|
|
8889 30
|
|
|
8890
|
|
|
8891 > <Rings>
|
|
|
8892 6
|
|
|
8893
|
|
|
8894 > <AromaticRings>
|
|
|
8895 0
|
|
|
8896
|
|
|
8897 > <MolecularVolume>
|
|
|
8898 391.78
|
|
|
8899
|
|
|
8900 > <RotatableBonds>
|
|
|
8901 2
|
|
|
8902
|
|
|
8903 > <HydrogenBondDonors>
|
|
|
8904 0
|
|
|
8905
|
|
|
8906 > <HydrogenBondAcceptors>
|
|
|
8907 6
|
|
|
8908
|
|
|
8909 > <SLogP>
|
|
|
8910 3.98
|
|
|
8911
|
|
|
8912 > <SMR>
|
|
|
8913 106.69
|
|
|
8914
|
|
|
8915 > <TPSA>
|
|
|
8916 84.27
|
|
|
8917
|
|
|
8918 > <Fsp3Carbons>
|
|
|
8919 0.79
|
|
|
8920
|
|
|
8921 > <Sp3Carbons>
|
|
|
8922 19
|
|
|
8923
|
|
|
8924 > <MolecularComplexity>
|
|
|
8925 46
|
|
|
8926
|
|
|
8927 > <PathLengthFingerprints>
|
|
|
8928 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;106;NumericalValues;IDsAndValuesString;C O C=C C=O CC CO C=CC CC=O CCC CCO COC O=CO C=CC=O C=CCC CC=CC CCC=O CCCC CCCO CCOC COC=O C=CCCC C=CCCO CC=CC=O CC=CCC CCCC=O CCCCC CCCCO CCCOC CCOC=O CCOCC C=CCCC=O C=CCCCC C=CCCCO CC=CCCC CC=CCCO CCC=CC=O CCC=CCC CCCCC=O CCCCCC CCCCCO CCCCOC CCCOC=O CCCOCC O=CCCCO OCCCCO C=CCCCCC C=CCCCCO C=CCCCOC C=CCCOCC CC=CCCC=O CC=CCCCC CC=CCCCO CCC=CCCC CCC=CCCO CCCC=CC=O CCCCCC=O CCCCCCC CCCCCCO CCCCCOC CCCCOC=O CCCCOCC CCCOCCC COCCCC=O COCCCCO O=CC=CCCO O=CCCCCO O=CCCCOC OCCCCCC OCCCCCO C=CCCCCC=O C=CCCCCCC C=CCCCCCO C=CCCOCCC CC=CCCCCC CC=CCCCCO CC=CCCCOC CC=CCCOCC CCC=CCCC=O CCC=CCCCC CCC=CCCCO CCCC=CCCC CCCC=CCCO CCCCC=CC=O CCCCCCC=O CCCCCCCC CCCCCCCO CCCCCCOC CCCCCOC=O CCCCCOCC CCCCOCCC CCOCCCC=O CCOCCCCO COCCC=CC=O COCCCCC=O COCCCCCC COCCCCCO COCCCCOC O=CC=CCCC=O O=CC=CCCCC O=CC=CCCCO O=CCCCCCO O=CCCCCOC O=COCCCCO OCCCCCCC OCCCCCCO OCCCCCOC;24 6 1 3 25 6 3 4 38 9 2 2 1 5 2 4 55 16 7 2 6 1 2 6 5 72 21 11 3 4 1 5 2 5 1 4 4 10 87 26 19 4 12 2 2 9 1 2 1 1 5 2 7 1 5 18 109 31 26 4 15 6 1 4 1 1 1 7 1 1 15 2 1 11 1 2 1 1 7 2 4 1 5 17 133 34 37 5 18 17 1 4 1 1 7 2 2 1 1 1 2 1 1 6 3 2
|
|
|
8929
|
|
|
8930 $$$$
|
|
|
8931 Atizoram
|
|
|
8932 NPC 12051113412D
|
|
|
8933
|
|
|
8934 23 26 0 0 1 0 999 V2000
|
|
|
8935 2.7594 3.3703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8936 3.4739 2.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8937 4.1883 3.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8938 3.4739 2.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8939 4.1883 1.7203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8940 4.9028 2.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8941 4.9028 2.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8942 4.1883 4.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8943 4.9028 4.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8944 5.6173 1.7203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8945 6.3317 2.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8946 5.6173 0.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8947 6.3317 0.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8948 7.0462 0.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8949 7.0462 1.7203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8950 7.7607 0.4828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8951 2.0449 2.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8952 0.2438 2.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8953 0.6091 2.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8954 1.2494 3.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8955 1.0193 2.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8956 1.0894 4.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8957 1.7498 2.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8958 1 2 1 0 0 0 0
|
|
|
8959 3 2 1 0 0 0 0
|
|
|
8960 2 4 2 0 0 0 0
|
|
|
8961 3 7 2 0 0 0 0
|
|
|
8962 4 5 1 0 0 0 0
|
|
|
8963 5 6 2 0 0 0 0
|
|
|
8964 6 7 1 0 0 0 0
|
|
|
8965 3 8 1 0 0 0 0
|
|
|
8966 8 9 1 0 0 0 0
|
|
|
8967 6 10 1 0 0 0 0
|
|
|
8968 11 10 1 0 0 0 0
|
|
|
8969 10 12 1 0 0 0 0
|
|
|
8970 11 15 1 0 0 0 0
|
|
|
8971 12 13 1 0 0 0 0
|
|
|
8972 13 14 1 0 0 0 0
|
|
|
8973 14 15 1 0 0 0 0
|
|
|
8974 14 16 2 0 0 0 0
|
|
|
8975 1 17 1 0 0 0 0
|
|
|
8976 20 17 1 0 0 0 0
|
|
|
8977 17 23 1 0 0 0 0
|
|
|
8978 18 19 1 0 0 0 0
|
|
|
8979 18 21 1 0 0 0 0
|
|
|
8980 19 20 1 0 0 0 0
|
|
|
8981 22 20 1 0 0 0 0
|
|
|
8982 21 22 1 0 0 0 0
|
|
|
8983 23 21 1 0 0 0 0
|
|
|
8984 M END
|
|
|
8985 > <Name>
|
|
|
8986 Atizoram
|
|
|
8987
|
|
|
8988 > <MolecularFormula>
|
|
|
8989 C18H24N2O3
|
|
|
8990
|
|
|
8991 > <MolecularWeight>
|
|
|
8992 316.39
|
|
|
8993
|
|
|
8994 > <ExactMass>
|
|
|
8995 316.1787
|
|
|
8996
|
|
|
8997 > <HeavyAtoms>
|
|
|
8998 23
|
|
|
8999
|
|
|
9000 > <Rings>
|
|
|
9001 4
|
|
|
9002
|
|
|
9003 > <AromaticRings>
|
|
|
9004 1
|
|
|
9005
|
|
|
9006 > <MolecularVolume>
|
|
|
9007 297.43
|
|
|
9008
|
|
|
9009 > <RotatableBonds>
|
|
|
9010 4
|
|
|
9011
|
|
|
9012 > <HydrogenBondDonors>
|
|
|
9013 2
|
|
|
9014
|
|
|
9015 > <HydrogenBondAcceptors>
|
|
|
9016 5
|
|
|
9017
|
|
|
9018 > <SLogP>
|
|
|
9019 3.51
|
|
|
9020
|
|
|
9021 > <SMR>
|
|
|
9022 88.49
|
|
|
9023
|
|
|
9024 > <TPSA>
|
|
|
9025 59.59
|
|
|
9026
|
|
|
9027 > <Fsp3Carbons>
|
|
|
9028 0.61
|
|
|
9029
|
|
|
9030 > <Sp3Carbons>
|
|
|
9031 11
|
|
|
9032
|
|
|
9033 > <MolecularComplexity>
|
|
|
9034 62
|
|
|
9035
|
|
|
9036 > <PathLengthFingerprints>
|
|
|
9037 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;121;NumericalValues;IDsAndValuesString;C N O C:C C=O CC CN CO C:C:C C:CC C:CO CCC CCN CCO CNC COC NC=O NCN C:C:C:C C:C:CC C:C:CO C:CCC C:COC CCCC CCCN CCCO CCNC CCOC CNC=O CNCN OC:CO C:C:C:C:C C:C:C:CC C:C:C:CO C:C:CCC C:C:COC C:CCCN C:COCC CC:C:CO CCCCC CCCCO CCCNC CCCOC CCNC=O CCNCN CNCNC COC:CO NCCCN C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CO C:C:C:CCC C:C:C:COC C:C:CCCN C:C:COCC C:CCCNC C:COCCC CC:C:C:CO CC:C:COC CCC:C:CO CCCCCC CCCCCO CCCCOC CCCNC=O CCCNCN CCNCNC CCOC:CO COC:COC C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CO C:C:C:C:CCC C:C:C:C:COC C:C:C:CCCN C:C:C:COCC C:C:CCCNC C:C:COCCC C:CCCNC=O C:CCCNCN C:COCCCC CC:C:C:C:CO CC:C:C:COC CCC:C:C:CO CCC:C:COC CCCCCCC CCCCCOC CCCNCNC CCCOC:CO CCOC:COC NCCC:C:CO NCCCNC=O OCCCCCC C:C:C:C:C:CCC C:C:C:C:C:COC C:C:C:C:CCCN C:C:C:C:COCC C:C:C:CCCNC C:C:C:COCCC C:C:CCCNC=O C:C:CCCNCN C:C:COCCCC C:CCCNCNC C:COCCCCC CC:C:C:C:C:C:C CC:C:C:C:COC CC:C:C:COCC CCC:C:C:C:CO CCC:C:C:COC CCCCCCCC CCCCCCCO CCCCOC:CO CCCNCNCC CCCOC:COC CNCCC:C:CO COC:C:CCCN COCCCCCC NCCC:C:C:CO O=CNCCCNC OC:C:C:C:C:C:C OC:C:C:C:C:CO OCCCCCCC;18 2 3 6 1 11 4 4 6 2 4 14 2 2 2 2 2 1 6 2 4 4 4 14 4 3 2 2 2 2 1 6 2 4 4 4 4 4 1 10 4 4 3 2 2 1 2 1 1 2 4 4 4 4 4 4 6 2 1 2 7 4 4 4 2 1 2 1 1 1 2 4 4 4 4 4 6 4 4 8 1 2 4 2 6 4 2 3 2 2 1 4 2 2 4 4 4 6 4 4 8 2 8 1 1 4 2 4 2 1 4 1 3 2 2 4 4 1 2 1 2
|
|
|
9038
|
|
|
9039 $$$$
|
|
|
9040 Meropenem
|
|
|
9041 NPC 12051113412D
|
|
|
9042
|
|
|
9043 28 30 0 0 0 0 999 V2000
|
|
|
9044 -1.8523 -4.1643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9045 -1.8523 -3.2814 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
9046 -0.6541 -4.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9047 -2.7353 -4.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9048 -2.7353 -3.2814 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
9049 -1.2721 -2.9114 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
9050 -0.6541 -3.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9051 -0.2083 -4.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9052 -3.1515 -4.6815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9053 -3.3784 -2.9158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
9054 -1.2721 -2.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9055 0.1900 -2.9136 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9056 0.4926 -4.5819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9057 -0.3858 -5.3036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9058 -3.3926 -2.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9059 -3.9474 -3.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9060 1.0696 -3.3823 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
9061 1.8053 -2.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9062 1.3134 -4.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9063 2.4738 -3.3361 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
9064 2.2301 -4.2106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9065 3.3273 -3.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9066 4.0421 -3.6008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9067 3.3273 -2.3062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9068 4.7904 -3.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9069 4.4835 -4.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9070 -1.9283 -2.4570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9071 -2.6580 -2.4778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9072 1 2 1 0 0 0 0
|
|
|
9073 1 3 1 0 0 0 0
|
|
|
9074 1 4 1 0 0 0 0
|
|
|
9075 2 5 1 0 0 0 0
|
|
|
9076 2 6 1 0 0 0 0
|
|
|
9077 3 7 2 0 0 0 0
|
|
|
9078 3 8 1 0 0 0 0
|
|
|
9079 4 9 2 0 0 0 0
|
|
|
9080 5 10 1 0 0 0 0
|
|
|
9081 6 11 1 1 0 0 0
|
|
|
9082 7 12 1 0 0 0 0
|
|
|
9083 8 13 1 0 0 0 0
|
|
|
9084 8 14 2 0 0 0 0
|
|
|
9085 10 15 1 1 0 0 0
|
|
|
9086 10 16 1 0 0 0 0
|
|
|
9087 17 12 1 1 0 0 0
|
|
|
9088 17 18 1 0 0 0 0
|
|
|
9089 17 19 1 0 0 0 0
|
|
|
9090 18 20 1 0 0 0 0
|
|
|
9091 19 21 1 0 0 0 0
|
|
|
9092 20 22 1 1 0 0 0
|
|
|
9093 22 23 1 0 0 0 0
|
|
|
9094 22 24 2 0 0 0 0
|
|
|
9095 23 25 1 0 0 0 0
|
|
|
9096 23 26 1 0 0 0 0
|
|
|
9097 4 5 1 0 0 0 0
|
|
|
9098 6 7 1 0 0 0 0
|
|
|
9099 20 21 1 0 0 0 0
|
|
|
9100 2 27 1 6 0 0 0
|
|
|
9101 5 28 1 1 0 0 0
|
|
|
9102 M END
|
|
|
9103 > <Name>
|
|
|
9104 Meropenem
|
|
|
9105
|
|
|
9106 > <MolecularFormula>
|
|
|
9107 C17H25N3O5S
|
|
|
9108
|
|
|
9109 > <MolecularWeight>
|
|
|
9110 383.46
|
|
|
9111
|
|
|
9112 > <ExactMass>
|
|
|
9113 383.1515
|
|
|
9114
|
|
|
9115 > <HeavyAtoms>
|
|
|
9116 26
|
|
|
9117
|
|
|
9118 > <Rings>
|
|
|
9119 3
|
|
|
9120
|
|
|
9121 > <AromaticRings>
|
|
|
9122 0
|
|
|
9123
|
|
|
9124 > <MolecularVolume>
|
|
|
9125 350.48
|
|
|
9126
|
|
|
9127 > <RotatableBonds>
|
|
|
9128 5
|
|
|
9129
|
|
|
9130 > <HydrogenBondDonors>
|
|
|
9131 3
|
|
|
9132
|
|
|
9133 > <HydrogenBondAcceptors>
|
|
|
9134 8
|
|
|
9135
|
|
|
9136 > <SLogP>
|
|
|
9137 1.12
|
|
|
9138
|
|
|
9139 > <SMR>
|
|
|
9140 98.65
|
|
|
9141
|
|
|
9142 > <TPSA>
|
|
|
9143 110.18
|
|
|
9144
|
|
|
9145 > <Fsp3Carbons>
|
|
|
9146 0.71
|
|
|
9147
|
|
|
9148 > <Sp3Carbons>
|
|
|
9149 12
|
|
|
9150
|
|
|
9151 > <MolecularComplexity>
|
|
|
9152 68
|
|
|
9153
|
|
|
9154 > <PathLengthFingerprints>
|
|
|
9155 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;274;NumericalValues;IDsAndValuesString;C N O S C=C C=O CC CN CO CS C=CC C=CN C=CS CC=O CCC CCN CCO CCS CNC CSC NC=O O=CO C=CC=O C=CCC C=CCO C=CNC C=CSC CC=CC CC=CN CC=CS CCC=O CCCC CCCN CCCO CCCS CCNC CCSC CNC=O NC=CS NCC=O NCCN NCCO NCCS C=CCCC C=CCCN C=CNC=O C=CNCC C=CSCC CC=CC=O CC=CCC CC=CCO CC=CNC CC=CSC CCC=CN CCCC=O CCCCC CCCCN CCCCO CCCCS CCCNC CCCSC CCNC=O CCNCC CCSCC CNC=CS CNCC=O CNCCN CNCCO CNCCS CSC=CN CSCCN NCCC=O NCCCO NCCCS O=CC=CS O=CCCO OCC=CS C=CCCCC C=CCCNC C=CNCCC C=CSCCC C=CSCCN CC=CCCC CC=CCCN CC=CNC=O CC=CNCC CC=CSCC CCC=CC=O CCC=CCO CCC=CNC CCCC=CN CCCCC=O CCCCCC CCCCCN CCCCCO CCCCCS CCCCNC CCCCSC CCCNC=O CCCNCC CCCSCC CCNC=CS CCNCC=O CCNCCN CCNCCO CCNCCS CCSC=CN CCSCCN CNC=CSC CNCCC=O CNCCCN CNCCCO CNCCCS CNCCNC CNCCSC CSC=CC=O CSC=CCO CSCCCN NCCCCS O=CCCCS O=CCCNC O=CCNC=O O=CNC=CS O=CNCCO C=CCCCC=O C=CCCCCC C=CCCCCN C=CCCCCO C=CNCCC=O C=CNCCCC C=CNCCCN C=CNCCCO C=CSCCCC C=CSCCCN C=CSCCNC CC=CCCCC CC=CCCNC CC=CNCCC CC=CSCCC CC=CSCCN CCC=CNC=O CCC=CNCC CCCC=CC=O CCCC=CCO CCCC=CNC CCCCC=CN CCCCCCS CCCCCNC CCCCCSC CCCCNC=O CCCCNCC CCCCSCC CCCNC=CS CCCNCC=O CCCNCCC CCCNCCN CCCNCCO CCCSC=CN CCCSCCC CCCSCCN CCNC=CSC CCNCCC=O CCNCCCN CCNCCCO CCNCCCS CCNCCNC CCNCCSC CCSC=CC=O CCSC=CCO CCSC=CNC CCSCCCN CCSCCNC CNC=CCCN CNCCCCS CNCCCSC CSC=CNC=O CSCCCC=O CSCCCCN NC=CSCCN NCCC=CC=O NCCC=CCO NCCCCCS NCCNCCS O=CCCCCS O=CCNCCS O=CNCCCO O=CNCCCS OCCCCCS OCCCNCC SC=CNCCC SCCCNCC C=CCCCCNC C=CSCCCC=O C=CSCCCCN C=CSCCNCC CC=CCCCC=O CC=CCCCCC CC=CCCCCN CC=CCCCCO CC=CCCNC=O CC=CNCCCC CC=CNCCCO CC=CSCCCC CC=CSCCCN CC=CSCCNC CCC=CNCCC CCCCC=CC=O CCCCC=CCO CCCCC=CNC CCCCCC=CN CCCCCCSC CCCCCNCC CCCCCSCC CCCCNC=CS CCCCNCC=O CCCCNCCC CCCCNCCO CCCCSC=CN CCCCSCCC CCCCSCCN CCCNC=CSC CCCNCCCO CCCNCCCS CCCNCCNC CCCSC=CC=O CCCSC=CCO CCCSC=CNC CCCSCCCN CCCSCCNC CCNC=CCCN CCNC=CSCC CCNCCSCC CCSC=CNC=O CCSCCCC=O CCSCCCCN CCSCCCNC CNC=CSCCN CNCCC=CC=O CNCCC=CCO CNCCCCCS CNCCCCSC CNCCNCCS CNCCSC=CN CSC=CNCCC CSCCCCC=O CSCCCCCN CSCCCCCO CSCCCNC=O CSCCCNCC CSCCNCC=O CSCCNCCN NC=CCCCC=O NC=CCCCCO NC=CSCCCN NCCCCCNC NCCCSCCN NCCSC=CC=O NCCSC=CCO O=CC=CCCNC O=CCCCCNC O=CCCNC=CS O=CCCNCC=O O=CCCNCCO O=CCNCCCN O=CCNCCCO O=CCNCCCS O=CNC=CCCN OCC=CCCNC OCCCNC=CS OCCCNCCO OCCNCCCN OCCNCCCS SC=CNCCCN SCCCCCNC;17 3 5 1 1 3 12 8 2 2 2 1 1 3 11 8 3 3 7 1 2 1 1 2 1 2 1 1 1 1 3 8 8 2 3 11 3 4 1 2 1 1 1 1 1 1 2 2 1 2 1 1 1 1 3 6 4 1 2 10 3 2 5 2 2 3 3 2 1 1 1 1 2 2 1 1 1 2 1 3 1 1 1 1 1 1 2 2 2 3 1 3 2 3 2 2 8 2 3 7 5 2 4 1 3 2 2 1 2 1 1 3 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 2 3 1 1 1 1 1 6 2 1 5 3 4 5 2 1 4 1 2 2 2 1 1 3 1 2 2 2 2 4 3 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 4 2 2 1 1 1 1 4 2 3 2 3 1 3 1 4 2 1 2 1 1 2 3 2 1 4 2 2 1 1 4 2 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1
|
|
|
9156
|
|
|
9157 $$$$
|
|
|
9158 Pipecuronium
|
|
|
9159 NPC 12051113412D
|
|
|
9160
|
|
|
9161 47 52 0 0 0 0 999 V2000
|
|
|
9162 3.7513 -4.8599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
9163 3.0368 -5.2639 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
9164 3.7651 -4.0384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
9165 4.7187 -4.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9166 2.3258 -4.8461 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
9167 3.0368 -6.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9168 4.4798 -3.6345 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
9169 3.0541 -3.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9170 3.7582 -3.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9171 5.1839 -4.0626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
9172 1.6145 -5.2570 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
9173 2.3327 -4.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9174 2.3188 -6.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9175 4.4763 -2.8130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9176 5.9054 -3.6622 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
9177 1.6111 -6.0820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
9178 0.9000 -4.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9179 1.6076 -4.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9180 3.7651 -2.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9181 6.6096 -4.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9182 5.9157 -2.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9183 0.9000 -6.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9184 0.1889 -5.2570 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
9185 3.7651 -1.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9186 3.0506 -2.8165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9187 7.3276 -3.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9188 6.6407 -2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9189 0.1889 -6.0820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
9190 -0.5292 -4.8461 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
9191 7.3483 -2.8716 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
|
9192 -0.5257 -6.4928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9193 -0.5257 -4.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9194 -1.2369 -5.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9195 7.7557 -2.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9196 8.1422 -3.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9197 -0.5257 -7.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9198 -1.2402 -3.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9199 -1.9548 -4.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9200 -1.2369 -7.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9201 0.1889 -7.7286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9202 -1.9548 -4.0211 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
|
9203 -1.9651 -3.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9204 -2.7867 -4.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9205 3.7410 -5.6815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9206 3.0299 -4.4389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9207 2.3188 -5.6712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9208 1.6042 -6.9035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9209 1 2 1 0 0 0 0
|
|
|
9210 1 3 1 0 0 0 0
|
|
|
9211 1 4 1 0 0 0 0
|
|
|
9212 2 5 1 0 0 0 0
|
|
|
9213 2 6 1 0 0 0 0
|
|
|
9214 3 7 1 0 0 0 0
|
|
|
9215 3 8 1 0 0 0 0
|
|
|
9216 3 9 1 1 0 0 0
|
|
|
9217 4 10 1 0 0 0 0
|
|
|
9218 5 11 1 0 0 0 0
|
|
|
9219 5 12 1 0 0 0 0
|
|
|
9220 6 13 1 0 0 0 0
|
|
|
9221 7 14 1 1 0 0 0
|
|
|
9222 10 15 1 1 0 0 0
|
|
|
9223 11 16 1 0 0 0 0
|
|
|
9224 11 17 1 0 0 0 0
|
|
|
9225 11 18 1 1 0 0 0
|
|
|
9226 14 19 1 0 0 0 0
|
|
|
9227 15 20 1 0 0 0 0
|
|
|
9228 15 21 1 0 0 0 0
|
|
|
9229 16 22 1 0 0 0 0
|
|
|
9230 17 23 1 0 0 0 0
|
|
|
9231 19 24 1 0 0 0 0
|
|
|
9232 19 25 2 0 0 0 0
|
|
|
9233 20 26 1 0 0 0 0
|
|
|
9234 21 27 1 0 0 0 0
|
|
|
9235 22 28 1 0 0 0 0
|
|
|
9236 23 29 1 1 0 0 0
|
|
|
9237 26 30 1 0 0 0 0
|
|
|
9238 28 31 1 6 0 0 0
|
|
|
9239 29 32 1 0 0 0 0
|
|
|
9240 29 33 1 0 0 0 0
|
|
|
9241 30 34 1 0 0 0 0
|
|
|
9242 30 35 1 0 0 0 0
|
|
|
9243 31 36 1 0 0 0 0
|
|
|
9244 32 37 1 0 0 0 0
|
|
|
9245 33 38 1 0 0 0 0
|
|
|
9246 36 39 1 0 0 0 0
|
|
|
9247 36 40 2 0 0 0 0
|
|
|
9248 37 41 1 0 0 0 0
|
|
|
9249 41 42 1 0 0 0 0
|
|
|
9250 41 43 1 0 0 0 0
|
|
|
9251 7 10 1 0 0 0 0
|
|
|
9252 8 12 1 0 0 0 0
|
|
|
9253 13 16 1 0 0 0 0
|
|
|
9254 23 28 1 0 0 0 0
|
|
|
9255 27 30 1 0 0 0 0
|
|
|
9256 38 41 1 0 0 0 0
|
|
|
9257 1 44 1 6 0 0 0
|
|
|
9258 2 45 1 1 0 0 0
|
|
|
9259 5 46 1 6 0 0 0
|
|
|
9260 16 47 1 6 0 0 0
|
|
|
9261 M CHG 2 30 1 41 1
|
|
|
9262 M END
|
|
|
9263 > <Name>
|
|
|
9264 Pipecuronium
|
|
|
9265
|
|
|
9266 > <MolecularFormula>
|
|
|
9267 C35H62N4O4+2
|
|
|
9268
|
|
|
9269 > <MolecularWeight>
|
|
|
9270 602.89
|
|
|
9271
|
|
|
9272 > <ExactMass>
|
|
|
9273 602.4771
|
|
|
9274
|
|
|
9275 > <HeavyAtoms>
|
|
|
9276 43
|
|
|
9277
|
|
|
9278 > <Rings>
|
|
|
9279 6
|
|
|
9280
|
|
|
9281 > <AromaticRings>
|
|
|
9282 0
|
|
|
9283
|
|
|
9284 > <MolecularVolume>
|
|
|
9285 616.42
|
|
|
9286
|
|
|
9287 > <RotatableBonds>
|
|
|
9288 6
|
|
|
9289
|
|
|
9290 > <HydrogenBondDonors>
|
|
|
9291 0
|
|
|
9292
|
|
|
9293 > <HydrogenBondAcceptors>
|
|
|
9294 8
|
|
|
9295
|
|
|
9296 > <SLogP>
|
|
|
9297 7.06
|
|
|
9298
|
|
|
9299 > <SMR>
|
|
|
9300 173.98
|
|
|
9301
|
|
|
9302 > <TPSA>
|
|
|
9303 59.08
|
|
|
9304
|
|
|
9305 > <Fsp3Carbons>
|
|
|
9306 0.94
|
|
|
9307
|
|
|
9308 > <Sp3Carbons>
|
|
|
9309 33
|
|
|
9310
|
|
|
9311 > <MolecularComplexity>
|
|
|
9312 58
|
|
|
9313
|
|
|
9314 > <PathLengthFingerprints>
|
|
|
9315 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;87;NumericalValues;IDsAndValuesString;C N O C=O CC CN CO CC=O CCC CCN CCO CNC COC O=CO CCCC CCCN CCCO CCNC CCOC COC=O NCCN NCCO CCCCC CCCCN CCCCO CCCNC CCCOC CCNCC CCOC=O CCOCC CNCCN CNCCO COCCN CCCCCC CCCCCN CCCCCO CCCCNC CCCCOC CCCNCC CCCOC=O CCCOCC CCNCCN CCNCCO CCOCCN CNCCNC CNCCOC NCCOC=O CCCCCCC CCCCCCN CCCCCCO CCCCCNC CCCCCOC CCCCNCC CCCCOC=O CCCCOCC CCCNCCN CCNCCNC CCNCCOC CCOCCNC CNCCOC=O NCCCCCC NCCCCCO NCCNCCO OCCCCCC CCCCCCCC CCCCCCCN CCCCCCCO CCCCCCNC CCCCCCOC CCCCCNCC CCCCCOC=O CCCCCOCC CCCCNCCN CCCNCCNC CCNCCNCC CCNCCOC=O CCNCCOCC CNCCCCCC CNCCCCCO CNCCNCCN CNCCNCCO COCCCCCC COCCCCCN COCCNCCN NCCCCCCC NCCCCCCO OCCCCCCC;35 4 4 2 28 14 4 2 35 12 6 18 2 2 52 4 6 28 6 2 4 2 68 9 7 8 6 12 4 4 20 4 2 76 13 12 18 7 8 6 6 10 4 2 20 4 2 100 15 16 26 12 18 7 7 8 32 4 4 4 1 1 4 1 129 19 22 30 16 26 12 12 18 24 4 4 4 2 2 6 12 1 1 4 1 1 1
|
|
|
9316
|
|
|
9317 $$$$
|
|
|
9318 Acarbose
|
|
|
9319 NPC 12051113412D
|
|
|
9320
|
|
|
9321 47 50 0 0 0 0 999 V2000
|
|
|
9322 7.1594 -9.7068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
9323 7.5607 -8.9897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
9324 6.2936 -9.7179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9325 7.5756 -10.4165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
9326 8.3893 -8.9823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9327 7.1408 -8.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9328 5.4687 -9.7254 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
9329 8.4004 -10.4091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
9330 7.1668 -11.1374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9331 8.8129 -9.6920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
9332 7.5496 -7.5592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9333 5.0564 -10.4426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
9334 5.0452 -9.0157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9335 8.8166 -11.1225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9336 9.6378 -9.6845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9337 4.2314 -10.4500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
9338 5.4725 -11.1559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9339 4.2166 -9.0231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
9340 10.4924 -9.6660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
9341 3.8153 -9.7402 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
9342 3.8227 -11.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9343 3.7967 -8.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9344 10.8936 -8.9489 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
9345 10.9047 -10.3757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
9346 3.0499 -9.7812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9347 11.7223 -8.9414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9348 10.4737 -8.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9349 11.7334 -10.3682 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
9350 10.4998 -11.0928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9351 2.2250 -9.7886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
9352 12.1458 -9.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9353 10.8788 -7.5183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9354 12.1495 -11.0817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9355 1.8014 -9.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9356 1.8125 -10.5057 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
9357 12.9707 -9.6437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9358 0.9728 -9.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9359 0.9840 -10.5132 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
9360 2.2287 -11.2190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9361 0.5715 -9.8035 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
9362 0.5530 -8.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9363 0.5790 -11.2303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9364 -0.2548 -9.7960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9365 0.9579 -7.6558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9366 2.8016 -9.2039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9367 6.0477 -9.1411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9368 9.3925 -9.1007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9369 1 4 1 0 0 0 0
|
|
|
9370 2 5 1 0 0 0 0
|
|
|
9371 2 6 1 1 0 0 0
|
|
|
9372 7 3 1 0 0 0 0
|
|
|
9373 4 8 1 0 0 0 0
|
|
|
9374 4 9 1 1 0 0 0
|
|
|
9375 5 10 1 0 0 0 0
|
|
|
9376 6 11 1 0 0 0 0
|
|
|
9377 7 12 1 0 0 0 0
|
|
|
9378 7 13 1 0 0 0 0
|
|
|
9379 8 14 1 6 0 0 0
|
|
|
9380 10 15 1 0 0 0 0
|
|
|
9381 12 16 1 0 0 0 0
|
|
|
9382 12 17 1 6 0 0 0
|
|
|
9383 13 18 1 0 0 0 0
|
|
|
9384 19 15 1 6 0 0 0
|
|
|
9385 16 20 1 0 0 0 0
|
|
|
9386 16 21 1 1 0 0 0
|
|
|
9387 18 22 1 1 0 0 0
|
|
|
9388 19 23 1 0 0 0 0
|
|
|
9389 19 24 1 0 0 0 0
|
|
|
9390 20 25 1 6 0 0 0
|
|
|
9391 23 26 1 0 0 0 0
|
|
|
9392 23 27 1 1 0 0 0
|
|
|
9393 24 28 1 0 0 0 0
|
|
|
9394 24 29 1 1 0 0 0
|
|
|
9395 30 25 1 0 0 0 0
|
|
|
9396 26 31 1 0 0 0 0
|
|
|
9397 27 32 1 0 0 0 0
|
|
|
9398 28 33 1 6 0 0 0
|
|
|
9399 30 34 1 0 0 0 0
|
|
|
9400 30 35 1 0 0 0 0
|
|
|
9401 31 36 1 0 0 0 0
|
|
|
9402 34 37 2 0 0 0 0
|
|
|
9403 35 38 1 0 0 0 0
|
|
|
9404 35 39 1 6 0 0 0
|
|
|
9405 37 40 1 0 0 0 0
|
|
|
9406 37 41 1 0 0 0 0
|
|
|
9407 38 42 1 1 0 0 0
|
|
|
9408 40 43 1 6 0 0 0
|
|
|
9409 41 44 1 0 0 0 0
|
|
|
9410 8 10 1 0 0 0 0
|
|
|
9411 18 20 1 0 0 0 0
|
|
|
9412 28 31 1 0 0 0 0
|
|
|
9413 38 40 1 0 0 0 0
|
|
|
9414 30 45 1 1 0 0 0
|
|
|
9415 1 2 1 0 0 0 0
|
|
|
9416 7 46 1 1 0 0 0
|
|
|
9417 1 3 1 6 0 0 0
|
|
|
9418 10 47 1 1 0 0 0
|
|
|
9419 M END
|
|
|
9420 > <Name>
|
|
|
9421 Acarbose
|
|
|
9422
|
|
|
9423 > <MolecularFormula>
|
|
|
9424 C25H43NO18
|
|
|
9425
|
|
|
9426 > <MolecularWeight>
|
|
|
9427 645.60
|
|
|
9428
|
|
|
9429 > <ExactMass>
|
|
|
9430 645.2480
|
|
|
9431
|
|
|
9432 > <HeavyAtoms>
|
|
|
9433 44
|
|
|
9434
|
|
|
9435 > <Rings>
|
|
|
9436 4
|
|
|
9437
|
|
|
9438 > <AromaticRings>
|
|
|
9439 0
|
|
|
9440
|
|
|
9441 > <MolecularVolume>
|
|
|
9442 558.20
|
|
|
9443
|
|
|
9444 > <RotatableBonds>
|
|
|
9445 9
|
|
|
9446
|
|
|
9447 > <HydrogenBondDonors>
|
|
|
9448 14
|
|
|
9449
|
|
|
9450 > <HydrogenBondAcceptors>
|
|
|
9451 19
|
|
|
9452
|
|
|
9453 > <SLogP>
|
|
|
9454 -2.27
|
|
|
9455
|
|
|
9456 > <SMR>
|
|
|
9457 148.93
|
|
|
9458
|
|
|
9459 > <TPSA>
|
|
|
9460 327.38
|
|
|
9461
|
|
|
9462 > <Fsp3Carbons>
|
|
|
9463 0.92
|
|
|
9464
|
|
|
9465 > <Sp3Carbons>
|
|
|
9466 23
|
|
|
9467
|
|
|
9468 > <MolecularComplexity>
|
|
|
9469 51
|
|
|
9470
|
|
|
9471 > <PathLengthFingerprints>
|
|
|
9472 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;180;NumericalValues;IDsAndValuesString;C N O C=C CC CN CO C=CC CCC CCN CCO CNC COC OCO C=CCC C=CCN C=CCO CC=CC CCCC CCCN CCCO CCNC CCOC COCO NCCO OCCO C=CCCC C=CCCO C=CCNC CC=CCC CC=CCN CC=CCO CCCCC CCCCN CCCCO CCCNC CCCOC CCNCC CCOCC CCOCO CNCCO COCCN COCCO COCOC NCCCO OCCCO C=CCCCO C=CCNCC CC=CCCC CC=CCCO CC=CCNC CCC=CCN CCC=CCO CCCCCC CCCCCN CCCCCO CCCCNC CCCCOC CCCNCC CCCOCC CCCOCO CCNCCO CCOCCN CCOCCO CCOCOC CNCCCO CNCCOC COCCCO COCCOC NCC=CCO NCCCCO NCCOCO OCCCCO OCCOCO C=CCCCCC C=CCCCCO C=CCNCCC C=CCNCCO CC=CCCCO CC=CCNCC CCC=CCCO CCC=CCNC CCCC=CCN CCCC=CCO CCCCCCC CCCCCCN CCCCCCO CCCCCNC CCCCCOC CCCCNCC CCCCOCC CCCCOCO CCCNCCC CCCNCCO CCCOCCC CCCOCCN CCCOCCO CCCOCOC CCNCCCO CCNCCOC CCOCCCO CCOCCNC CCOCCOC CCOCOCC CNCC=CCO CNCCCCO CNCCOCO COCCCCN COCCCCO COCCOCO COCOCCN COCOCCO NCC=CCCO NCCOCCO OCC=CCCO OCCCCCO OCCCOCO OCCNCCO OCCOCCO C=CCNCCCC C=CCNCCCO C=CCNCCOC CC=CCCCCC CC=CCCCCO CC=CCNCCC CC=CCNCCO CCC=CCNCC CCCC=CCNC CCCCCCCO CCCCCCNC CCCCCCOC CCCCCNCC CCCCCOCC CCCCNCCC CCCCNCCO CCCCOCCC CCCCOCCO CCCCOCOC CCCNCCCO CCCNCCOC CCCOCCCO CCCOCCNC CCCOCCOC CCCOCOCC CCNCC=CCO CCNCCCCO CCNCCOCC CCNCCOCO CCOCCCCN CCOCCCCO CCOCCOCC CCOCCOCO CCOCOCCN CCOCOCCO CNCC=CCCO CNCCCCOC CNCCOCCO CNCCOCOC COCCCCOC COCCNCCO COCCOCCO COCCOCOC COCOCCCO NCC=CCCCC NCC=CCCCO NCCCCCCO NCCCCOCC NCCOCCCO OCC=CCCCC OCC=CCCCO OCCC=CCCC OCCC=CCCO OCCCCCCO OCCCCCOC OCCCCOCC OCCCCOCO OCCCNCCO OCCCOCCC OCCCOCCO OCOCCOCO;25 1 18 1 21 2 23 3 17 4 37 1 5 3 2 1 2 2 13 3 31 4 15 5 3 17 2 2 1 3 2 2 9 2 24 3 12 4 10 10 3 1 13 2 2 15 2 2 2 3 2 1 2 4 1 11 2 5 6 13 7 6 1 18 8 2 1 12 2 2 3 1 10 8 1 1 2 2 2 4 1 1 1 1 1 1 7 1 5 4 8 3 2 4 4 1 13 6 4 2 14 1 4 8 2 3 1 1 7 4 1 6 1 1 2 5 7 2 8 1 1 1 1 1 4 4 2 1 1 1 5 2 4 3 3 6 8 3 3 1 4 1 3 12 4 6 2 2 3 6 2 4 2 12 1 1 1 1 2 1 4 3 6 1 1 1 1 1 1 2 2 1 2 4 7 7 3 7 15 2
|
|
|
9473
|
|
|
9474 $$$$
|
|
|
9475 Filipin
|
|
|
9476 NPC 12051113412D
|
|
|
9477
|
|
|
9478 46 46 0 0 0 0 999 V2000
|
|
|
9479 0.0625 1.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9480 0.7770 1.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9481 1.4914 1.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9482 0.7770 2.7062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9483 2.2059 1.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9484 2.9204 1.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9485 2.9204 0.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9486 3.6349 0.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9487 3.6349 -0.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9488 4.3493 -1.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9489 4.3493 -1.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9490 5.0638 -2.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9491 5.0638 -3.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9492 3.6349 -2.2438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9493 4.3493 -3.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9494 3.6349 -3.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9495 2.9204 -3.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9496 2.2059 -3.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9497 1.4914 -3.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9498 0.7770 -3.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9499 0.0625 -3.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9500 -0.6520 -3.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9501 -1.3664 -3.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9502 -2.0809 -3.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9503 -1.3664 -4.3063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9504 -2.0809 -2.2438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9505 -2.7954 -3.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9506 -1.3664 -1.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9507 -1.3664 -1.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9508 -0.6520 -0.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9509 -0.6520 0.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9510 0.0625 0.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9511 -0.6520 -2.2438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9512 0.0625 -1.0063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9513 0.7770 0.2312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9514 2.2059 0.2312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9515 2.9204 -1.0063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9516 2.2059 2.7062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9517 -2.0809 -0.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9518 -2.7954 -1.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9519 -3.5099 -0.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9520 -4.2243 -1.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9521 -4.9388 -0.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9522 -5.6533 -1.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9523 -2.0809 0.2312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9524 5.7783 -1.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9525 1 2 1 0 0 0 0
|
|
|
9526 2 3 1 0 0 0 0
|
|
|
9527 2 4 1 0 0 0 0
|
|
|
9528 3 5 1 0 0 0 0
|
|
|
9529 5 6 1 0 0 0 0
|
|
|
9530 6 7 1 0 0 0 0
|
|
|
9531 7 8 1 0 0 0 0
|
|
|
9532 8 9 1 0 0 0 0
|
|
|
9533 9 10 1 0 0 0 0
|
|
|
9534 10 11 1 0 0 0 0
|
|
|
9535 11 12 1 0 0 0 0
|
|
|
9536 12 13 2 0 0 0 0
|
|
|
9537 11 14 1 0 0 0 0
|
|
|
9538 13 15 1 0 0 0 0
|
|
|
9539 15 16 2 0 0 0 0
|
|
|
9540 16 17 1 0 0 0 0
|
|
|
9541 17 18 2 0 0 0 0
|
|
|
9542 18 19 1 0 0 0 0
|
|
|
9543 19 20 2 0 0 0 0
|
|
|
9544 20 21 1 0 0 0 0
|
|
|
9545 21 22 2 0 0 0 0
|
|
|
9546 22 23 1 0 0 0 0
|
|
|
9547 23 24 1 0 0 0 0
|
|
|
9548 23 25 1 0 0 0 0
|
|
|
9549 24 26 1 0 0 0 0
|
|
|
9550 24 27 1 0 0 0 0
|
|
|
9551 26 28 1 0 0 0 0
|
|
|
9552 28 29 1 0 0 0 0
|
|
|
9553 29 30 1 0 0 0 0
|
|
|
9554 30 31 1 0 0 0 0
|
|
|
9555 31 32 1 0 0 0 0
|
|
|
9556 32 1 1 0 0 0 0
|
|
|
9557 28 33 2 0 0 0 0
|
|
|
9558 30 34 1 0 0 0 0
|
|
|
9559 32 35 1 0 0 0 0
|
|
|
9560 7 36 1 0 0 0 0
|
|
|
9561 9 37 1 0 0 0 0
|
|
|
9562 5 38 1 0 0 0 0
|
|
|
9563 29 39 1 0 0 0 0
|
|
|
9564 39 40 1 0 0 0 0
|
|
|
9565 40 41 1 0 0 0 0
|
|
|
9566 41 42 1 0 0 0 0
|
|
|
9567 42 43 1 0 0 0 0
|
|
|
9568 43 44 1 0 0 0 0
|
|
|
9569 39 45 1 0 0 0 0
|
|
|
9570 12 46 1 0 0 0 0
|
|
|
9571 M END
|
|
|
9572 > <Name>
|
|
|
9573 Filipin
|
|
|
9574
|
|
|
9575 > <MolecularFormula>
|
|
|
9576 C35H58O11
|
|
|
9577
|
|
|
9578 > <MolecularWeight>
|
|
|
9579 654.83
|
|
|
9580
|
|
|
9581 > <ExactMass>
|
|
|
9582 654.3979
|
|
|
9583
|
|
|
9584 > <HeavyAtoms>
|
|
|
9585 46
|
|
|
9586
|
|
|
9587 > <Rings>
|
|
|
9588 1
|
|
|
9589
|
|
|
9590 > <AromaticRings>
|
|
|
9591 0
|
|
|
9592
|
|
|
9593 > <MolecularVolume>
|
|
|
9594 682.55
|
|
|
9595
|
|
|
9596 > <RotatableBonds>
|
|
|
9597 5
|
|
|
9598
|
|
|
9599 > <HydrogenBondDonors>
|
|
|
9600 9
|
|
|
9601
|
|
|
9602 > <HydrogenBondAcceptors>
|
|
|
9603 11
|
|
|
9604
|
|
|
9605 > <SLogP>
|
|
|
9606 4.75
|
|
|
9607
|
|
|
9608 > <SMR>
|
|
|
9609 180.39
|
|
|
9610
|
|
|
9611 > <TPSA>
|
|
|
9612 210.44
|
|
|
9613
|
|
|
9614 > <Fsp3Carbons>
|
|
|
9615 0.69
|
|
|
9616
|
|
|
9617 > <Sp3Carbons>
|
|
|
9618 24
|
|
|
9619
|
|
|
9620 > <MolecularComplexity>
|
|
|
9621 44
|
|
|
9622
|
|
|
9623 > <PathLengthFingerprints>
|
|
|
9624 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;100;NumericalValues;IDsAndValuesString;C O C=C C=O CC CO C=CC CC=O CCC CCO COC O=CO C=CC=C C=CCC C=CCO CC=CC CCC=O CCCC CCCO CCOC COC=O OCCO C=CC=CC C=CCCC C=CCCO CC=CCC CC=CCO CCCC=O CCCCC CCCCO CCCOC CCOC=O CCOCC COCCO O=CCCO OCCCO C=CC=CC=C C=CC=CCC C=CC=CCO C=CCCCC C=CCCCO C=CCCOC CC=CC=CC CC=CCCC CC=CCCO CCCCC=O CCCCCC CCCCCO CCCCOC CCCOC=O CCCOCC CCOCCO COCCCO O=COCCO C=CC=CC=CC C=CC=CCCC C=CC=CCCO C=CCCCCC C=CCCOC=O C=CCCOCC CC=CC=CCC CC=CC=CCO CC=CCCCC CC=CCCCO CC=CCCOC CCCCCC=O CCCCCCC CCCCCCO CCCCCOC CCCCOCC CCCOCCC CCCOCCO CCOCCCO O=CCCCCO OCCCCCO C=CC=CC=CC=C C=CC=CC=CCC C=CC=CC=CCO C=CC=CCCCC C=CC=CCCCO C=CC=CCCOC C=CCCCCCC C=CCCCCCO C=CCCOCCC CC=CC=CC=CC CC=CC=CCCC CC=CC=CCCO CC=CCCCCC CC=CCCOC=O CC=CCCOCC CCCCCCC=O CCCCCCCC CCCCCCCO CCCCCCOC CCCCCOCC CCCCOCCC CCCCOCCO CCCOCCCO COCCCCCO OCCCOCCO;35 11 5 1 29 11 11 1 24 21 1 1 4 2 2 6 2 22 22 3 1 1 9 2 1 2 2 2 20 17 3 2 2 1 2 9 3 2 2 1 1 1 5 2 1 2 19 18 2 1 5 1 2 1 7 2 1 1 1 1 2 2 1 1 1 2 18 16 2 4 2 2 4 1 7 2 2 2 1 1 1 1 1 2 4 2 1 1 1 1 2 17 16 2 4 2 2 2 1 2
|
|
|
9625
|
|
|
9626 $$$$
|
|
|
9627 Dihydrocodeine
|
|
|
9628 NPC 12051113412D
|
|
|
9629
|
|
|
9630 22 26 0 0 1 0 999 V2000
|
|
|
9631 -2.0652 2.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9632 -1.2718 2.0247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9633 -0.8342 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9634 -1.5307 0.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9635 -1.4820 0.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9636 -0.7376 -0.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9637 -0.5908 -1.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9638 0.2032 -1.5048 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
9639 0.8073 -0.9574 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
9640 1.6064 -1.1676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9641 2.1883 -0.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9642 1.9653 0.2185 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
9643 2.5354 0.8094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9644 1.1666 0.4294 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
9645 0.7276 1.1443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9646 -0.0887 0.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9647 -0.0887 0.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9648 0.6175 -0.1683 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
9649 -0.2664 -0.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9650 -0.8667 -0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9651 -0.5902 -1.5799 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
9652 -1.4045 -1.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9653 1 2 1 0 0 0 0
|
|
|
9654 2 3 1 0 0 0 0
|
|
|
9655 3 4 1 0 0 0 0
|
|
|
9656 4 5 2 0 0 0 0
|
|
|
9657 5 6 1 0 0 0 0
|
|
|
9658 6 7 1 0 0 0 0
|
|
|
9659 7 8 1 0 0 0 0
|
|
|
9660 8 9 1 0 0 0 0
|
|
|
9661 9 10 1 1 0 0 0
|
|
|
9662 10 11 1 0 0 0 0
|
|
|
9663 11 12 1 0 0 0 0
|
|
|
9664 12 13 1 1 0 0 0
|
|
|
9665 12 14 1 0 0 0 0
|
|
|
9666 14 15 1 1 0 0 0
|
|
|
9667 15 16 1 0 0 0 0
|
|
|
9668 3 16 2 0 0 0 0
|
|
|
9669 16 17 1 0 0 0 0
|
|
|
9670 6 17 2 0 0 0 0
|
|
|
9671 18 17 1 1 0 0 0
|
|
|
9672 9 18 1 0 0 0 0
|
|
|
9673 14 18 1 0 0 0 0
|
|
|
9674 18 19 1 0 0 0 0
|
|
|
9675 19 20 1 0 0 0 0
|
|
|
9676 20 21 1 0 0 0 0
|
|
|
9677 8 21 1 6 0 0 0
|
|
|
9678 21 22 1 0 0 0 0
|
|
|
9679 M END
|
|
|
9680 > <Name>
|
|
|
9681 Dihydrocodeine
|
|
|
9682
|
|
|
9683 > <MolecularFormula>
|
|
|
9684 C18H23NO3
|
|
|
9685
|
|
|
9686 > <MolecularWeight>
|
|
|
9687 301.38
|
|
|
9688
|
|
|
9689 > <ExactMass>
|
|
|
9690 301.1678
|
|
|
9691
|
|
|
9692 > <HeavyAtoms>
|
|
|
9693 22
|
|
|
9694
|
|
|
9695 > <Rings>
|
|
|
9696 5
|
|
|
9697
|
|
|
9698 > <AromaticRings>
|
|
|
9699 1
|
|
|
9700
|
|
|
9701 > <MolecularVolume>
|
|
|
9702 276.71
|
|
|
9703
|
|
|
9704 > <RotatableBonds>
|
|
|
9705 1
|
|
|
9706
|
|
|
9707 > <HydrogenBondDonors>
|
|
|
9708 1
|
|
|
9709
|
|
|
9710 > <HydrogenBondAcceptors>
|
|
|
9711 4
|
|
|
9712
|
|
|
9713 > <SLogP>
|
|
|
9714 2.87
|
|
|
9715
|
|
|
9716 > <SMR>
|
|
|
9717 84.58
|
|
|
9718
|
|
|
9719 > <TPSA>
|
|
|
9720 44.00
|
|
|
9721
|
|
|
9722 > <Fsp3Carbons>
|
|
|
9723 0.67
|
|
|
9724
|
|
|
9725 > <Sp3Carbons>
|
|
|
9726 12
|
|
|
9727
|
|
|
9728 > <MolecularComplexity>
|
|
|
9729 62
|
|
|
9730
|
|
|
9731 > <PathLengthFingerprints>
|
|
|
9732 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;225;NumericalValues;IDsAndValuesString;C N O C:C CC CN CO C:C:C C:CC C:CO CCC CCN CCO CNC COC C:C:C:C C:C:CC C:C:CO C:CCC C:COC CC:CC CC:CO CCCC CCCN CCCO CCNC CCOC OC:CO OCCO C:C:C:C:C C:C:C:CC C:C:C:CO C:C:CCC C:C:COC C:CCCC C:CCCN C:CCCO C:COCC CC:C:CO CC:CCC CC:COC CCC:CO CCCCC CCCCN CCCCO CCCNC CCCOC CCNCC COC:CO COCCO C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CO C:C:C:CCC C:C:C:COC C:C:CCCC C:C:CCCN C:C:CCCO C:C:COCC C:CCCCC C:CCCCN C:CCCCO C:CCCNC C:CCCOC C:COCCC C:COCCO CC:C:C:CO CC:C:COC CC:CCCC CC:CCCN CC:CCCO CC:COCC CCC:C:CO CCC:CCC CCC:COC CCCC:CO CCCCCC CCCCCN CCCCCO CCCCNC CCCCOC CCCNCC CCOC:CO COC:COC NCCCCO C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CO C:C:C:C:CCC C:C:C:C:COC C:C:C:CCCC C:C:C:CCCN C:C:C:CCCO C:C:C:COCC C:C:CCCCC C:C:CCCCN C:C:CCCCO C:C:CCCNC C:C:CCCOC C:C:COCCC C:C:COCCO C:CCCCCC C:CCCCNC C:CCCNCC C:CCCOC:C C:COCCCC CC:C:C:C:CO CC:C:C:COC CC:C:COCC CC:CCCCC CC:CCCCN CC:CCCCO CC:CCCNC CC:COCCC CC:COCCO CCC:C:C:CO CCC:C:COC CCC:CCCC CCC:CCCN CCC:CCCO CCC:COCC CCCC:C:CO CCCC:COC CCCCC:CO CCCCCCC CCCCCCN CCCCCCO CCCCCNC CCCCCOC CCCCNCC CCCNCCC CCCOC:CO CCOC:COC CNCCCCO COCCCCN NCCC:C:CO NCCCC:CO NCCCCCO OC:C:CCCO OC:COCCO C:C:C:C:C:CCC C:C:C:C:C:COC C:C:C:C:CCCC C:C:C:C:CCCN C:C:C:C:CCCO C:C:C:C:COCC C:C:C:CCCCC C:C:C:CCCCN C:C:C:CCCCO C:C:C:CCCNC C:C:C:CCCOC C:C:C:COCCC C:C:C:COCCO C:C:CCCCCC C:C:CCCCNC C:C:CCCNCC C:C:CCCOC:C C:C:COCCC:C C:C:COCCCC C:CCCCCC:C C:CCCCCCC C:CCCCCCO C:CCCCNCC C:CCCNCCC C:CCCOC:CO C:COCCC:CC C:COCCCCC C:COCCCCN CC:C:C:C:C:C:C CC:C:C:C:C:CC CC:C:C:C:C:CO CC:C:C:C:COC CC:C:COCCC CC:C:COCCO CC:CCCCCC CC:CCCCNC CC:COCCCC CCC:C:C:C:CO CCC:C:C:COC CCC:C:COCC CCC:CCCCC CCC:CCCCO CCC:CCCNC CCC:COCCC CCC:COCCO CCCC:C:C:CO CCCC:C:COC CCCC:CCCC CCCC:CCCN CCCC:CCCO CCCC:COCC CCCCC:C:CO CCCCC:COC CCCCCC:CO CCCCCCCC CCCCCCCN CCCCCCCO CCCCCCNC CCCCCCOC CCCCCNCC CCCCNCCC CCCCOC:CO CCCOC:COC CCNCCCCO CNCCC:C:CO CNCCCC:CO CNCCCCCN CNCCCCCO CNCCCCOC COC:C:CCCN COC:C:CCCO COC:CCCCN COC:COCCO NCCC:C:C:CO NCCC:CCCC NCCC:CCCO NCCCC:C:CO NCCCCCCO OC:C:C:C:C:C:C OC:C:C:C:C:CO OC:C:CCCCO OC:C:CCCOC OCCCC:COC OCCCCCCC OCCCCCCO;18 1 3 6 12 3 5 6 4 4 16 3 4 3 2 6 4 4 8 4 1 1 20 4 6 6 2 1 1 6 4 4 8 4 10 2 1 3 2 4 1 2 21 7 8 8 3 2 2 1 1 4 4 8 4 10 2 2 4 8 4 2 4 1 4 2 2 2 3 1 1 1 4 2 2 3 16 4 8 13 4 3 2 1 2 1 2 2 8 4 10 2 2 4 8 4 2 4 1 7 2 11 8 2 1 5 2 2 2 2 2 1 2 1 1 2 4 5 2 1 4 5 4 2 11 4 8 10 3 6 1 3 2 4 2 1 2 3 1 1 4 2 10 2 2 4 9 4 2 4 1 7 2 13 8 2 1 1 8 1 6 3 3 1 1 1 4 2 2 1 1 2 4 1 2 3 1 4 2 2 6 1 3 2 2 2 5 3 2 1 6 4 3 2 9 3 4 10 3 5 7 4 3 2 2 4 1 6 4 1 1 2 1 2 1 1 2 1 2 1 1 1 1 4 1
|
|
|
9733
|
|
|
9734 $$$$
|
|
|
9735 Fubrogonium
|
|
|
9736 NPC 12051113412D
|
|
|
9737
|
|
|
9738 19 19 0 0 0 0 999 V2000
|
|
|
9739 -2.2950 -1.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9740 -1.9228 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9741 -2.3742 -0.1278 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
|
9742 -2.8257 0.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9743 -3.0647 -0.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9744 -3.8010 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9745 -1.6837 0.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9746 -0.9475 -0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9747 -0.2570 0.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9748 -0.3027 1.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9749 0.4793 0.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9750 1.1698 0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9751 1.1241 1.3057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9752 1.9060 0.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9753 2.0376 -0.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9754 2.8528 -0.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9755 3.2251 -0.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9756 4.0395 0.0365 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9757 2.6399 0.4865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9758 1 2 1 0 0 0 0
|
|
|
9759 2 3 1 0 0 0 0
|
|
|
9760 3 4 1 0 0 0 0
|
|
|
9761 3 5 1 0 0 0 0
|
|
|
9762 5 6 1 0 0 0 0
|
|
|
9763 3 7 1 0 0 0 0
|
|
|
9764 7 8 1 0 0 0 0
|
|
|
9765 8 9 1 0 0 0 0
|
|
|
9766 9 10 1 0 0 0 0
|
|
|
9767 9 11 1 0 0 0 0
|
|
|
9768 11 12 1 0 0 0 0
|
|
|
9769 12 13 2 0 0 0 0
|
|
|
9770 12 14 1 0 0 0 0
|
|
|
9771 14 15 2 0 0 0 0
|
|
|
9772 15 16 1 0 0 0 0
|
|
|
9773 16 17 2 0 0 0 0
|
|
|
9774 17 18 1 0 0 0 0
|
|
|
9775 17 19 1 0 0 0 0
|
|
|
9776 14 19 1 0 0 0 0
|
|
|
9777 M CHG 1 3 1
|
|
|
9778 M END
|
|
|
9779 > <Name>
|
|
|
9780 Fubrogonium
|
|
|
9781
|
|
|
9782 > <MolecularFormula>
|
|
|
9783 C14H23BrNO3+
|
|
|
9784
|
|
|
9785 > <MolecularWeight>
|
|
|
9786 333.24
|
|
|
9787
|
|
|
9788 > <ExactMass>
|
|
|
9789 332.0861
|
|
|
9790
|
|
|
9791 > <HeavyAtoms>
|
|
|
9792 19
|
|
|
9793
|
|
|
9794 > <Rings>
|
|
|
9795 1
|
|
|
9796
|
|
|
9797 > <AromaticRings>
|
|
|
9798 1
|
|
|
9799
|
|
|
9800 > <MolecularVolume>
|
|
|
9801 277.55
|
|
|
9802
|
|
|
9803 > <RotatableBonds>
|
|
|
9804 8
|
|
|
9805
|
|
|
9806 > <HydrogenBondDonors>
|
|
|
9807 0
|
|
|
9808
|
|
|
9809 > <HydrogenBondAcceptors>
|
|
|
9810 4
|
|
|
9811
|
|
|
9812 > <SLogP>
|
|
|
9813 4.60
|
|
|
9814
|
|
|
9815 > <SMR>
|
|
|
9816 80.02
|
|
|
9817
|
|
|
9818 > <TPSA>
|
|
|
9819 39.44
|
|
|
9820
|
|
|
9821 > <Fsp3Carbons>
|
|
|
9822 0.64
|
|
|
9823
|
|
|
9824 > <Sp3Carbons>
|
|
|
9825 9
|
|
|
9826
|
|
|
9827 > <MolecularComplexity>
|
|
|
9828 57
|
|
|
9829
|
|
|
9830 > <PathLengthFingerprints>
|
|
|
9831 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;113;NumericalValues;IDsAndValuesString;Br C N O BrC C:C C:O C=O CC CN CO BrC:C BrC:O C:C:C C:C:O C:CC C:O:C CC:O CC=O CCC CCN CCO CNC COC O=CO BrC:C:C BrC:O:C C:C:C:C C:C:C:O C:C:CC C:C:O:C C:CC=O C:CCO C:O:CC CCCC CCCN CCCO CCNC CCOC COC=O O:CC=O O:CCO BrC:C:C:C BrC:O:C:C BrC:O:CC C:C:C:CC C:C:C:O:C C:C:CC=O C:C:CCO C:C:O:CC C:CCOC C:O:CC=O C:O:CCO CCCCN CCCNC CCCOC CCNCC CCOC=O CCOCC COCC:O NCCCO BrC:C:C:CC BrC:O:C:C:C BrC:O:CC=O BrC:O:CCO C:C:C:C:O:C C:C:C:CC=O C:C:C:CCO C:C:C:O:CC C:C:CCOC C:C:O:CC=O C:C:O:CCO C:CCOCC C:O:CCOC CCCCNC CCCNCC CCCOC=O CCCOCC CCOCC:O CNCCCO COCCCN BrC:C:C:C:O:C BrC:C:C:CC=O BrC:C:C:CCO BrC:O:CCOC C:C:C:CCOC C:C:C:O:CC=O C:C:C:O:CCO C:C:CCOCC C:C:O:CCOC C:CCOCCC C:O:CCOCC CC:C:C:C:O:C CCCCNCC CCCOCC:O CCNCCCO CCOCCCN CNCCCOC NCCCOC=O BrC:C:C:CCOC BrC:O:CCOCC C:C:C:CCOCC C:C:C:O:CCOC C:C:CCOCCC C:C:O:CCOCC C:CCOCCCN C:O:CCOCCC CCNCCCOC CCOCCCNC CNCCCOC=O NCCCOCC:O O=CC:C:C:C:O:C OCC:C:C:C:O:C;1 14 1 3 1 3 2 1 6 4 2 1 1 2 2 1 1 1 1 2 3 3 6 1 1 1 1 1 2 1 2 1 1 1 1 1 1 9 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 3 2 1 1 2 3 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 3 1 1 2 2 1 1 2 1 1 2 3 3 1 1 1
|
|
|
9832
|
|
|
9833 $$$$
|
|
|
9834 Dimethisterone
|
|
|
9835 NPC 12051113412D
|
|
|
9836
|
|
|
9837 25 28 0 0 1 0 999 V2000
|
|
|
9838 3.1171 -2.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9839 2.6416 -2.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9840 2.1662 -1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9841 1.6908 -0.9599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
9842 1.7025 -1.7848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9843 2.1757 -0.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9844 1.6908 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9845 0.9062 0.1200 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
9846 0.1917 0.5325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
9847 0.1917 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9848 -0.5228 1.7700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
9849 -0.5228 2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9850 -1.2373 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9851 -1.9517 1.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9852 -2.6662 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9853 -3.3807 1.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9854 -2.6662 0.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9855 -1.9517 0.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9856 -1.2373 0.5325 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
9857 -1.2373 -0.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9858 -0.5228 0.1200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
9859 -0.5228 -0.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9860 0.1917 -1.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9861 0.9062 -0.7050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
9862 0.8474 -1.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9863 1 2 1 0 0 0 0
|
|
|
9864 2 3 3 0 0 0 0
|
|
|
9865 3 4 1 0 0 0 0
|
|
|
9866 4 5 1 1 0 0 0
|
|
|
9867 4 6 1 0 0 0 0
|
|
|
9868 6 7 1 0 0 0 0
|
|
|
9869 8 7 1 1 0 0 0
|
|
|
9870 8 9 1 0 0 0 0
|
|
|
9871 9 10 1 6 0 0 0
|
|
|
9872 10 11 1 0 0 0 0
|
|
|
9873 11 12 1 1 0 0 0
|
|
|
9874 11 13 1 0 0 0 0
|
|
|
9875 13 14 2 0 0 0 0
|
|
|
9876 14 15 1 0 0 0 0
|
|
|
9877 15 16 2 0 0 0 0
|
|
|
9878 15 17 1 0 0 0 0
|
|
|
9879 17 18 1 0 0 0 0
|
|
|
9880 18 19 1 0 0 0 0
|
|
|
9881 13 19 1 0 0 0 0
|
|
|
9882 19 20 1 1 0 0 0
|
|
|
9883 19 21 1 0 0 0 0
|
|
|
9884 9 21 1 0 0 0 0
|
|
|
9885 21 22 1 6 0 0 0
|
|
|
9886 22 23 1 0 0 0 0
|
|
|
9887 23 24 1 0 0 0 0
|
|
|
9888 4 24 1 0 0 0 0
|
|
|
9889 8 24 1 0 0 0 0
|
|
|
9890 24 25 1 6 0 0 0
|
|
|
9891 M END
|
|
|
9892 > <Name>
|
|
|
9893 Dimethisterone
|
|
|
9894
|
|
|
9895 > <MolecularFormula>
|
|
|
9896 C23H32O2
|
|
|
9897
|
|
|
9898 > <MolecularWeight>
|
|
|
9899 340.50
|
|
|
9900
|
|
|
9901 > <ExactMass>
|
|
|
9902 340.2402
|
|
|
9903
|
|
|
9904 > <HeavyAtoms>
|
|
|
9905 25
|
|
|
9906
|
|
|
9907 > <Rings>
|
|
|
9908 4
|
|
|
9909
|
|
|
9910 > <AromaticRings>
|
|
|
9911 0
|
|
|
9912
|
|
|
9913 > <MolecularVolume>
|
|
|
9914 364.04
|
|
|
9915
|
|
|
9916 > <RotatableBonds>
|
|
|
9917 0
|
|
|
9918
|
|
|
9919 > <HydrogenBondDonors>
|
|
|
9920 1
|
|
|
9921
|
|
|
9922 > <HydrogenBondAcceptors>
|
|
|
9923 2
|
|
|
9924
|
|
|
9925 > <SLogP>
|
|
|
9926 4.81
|
|
|
9927
|
|
|
9928 > <SMR>
|
|
|
9929 100.17
|
|
|
9930
|
|
|
9931 > <TPSA>
|
|
|
9932 37.30
|
|
|
9933
|
|
|
9934 > <Fsp3Carbons>
|
|
|
9935 0.78
|
|
|
9936
|
|
|
9937 > <Sp3Carbons>
|
|
|
9938 18
|
|
|
9939
|
|
|
9940 > <MolecularComplexity>
|
|
|
9941 42
|
|
|
9942
|
|
|
9943 > <PathLengthFingerprints>
|
|
|
9944 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;61;NumericalValues;IDsAndValuesString;C O C#C C=C C=O CC CO C#CC C=CC CC=O CCC CCO C#CCC C#CCO C=CC=O C=CCC CC#CC CC=CC CCC=O CCCC CCCO C#CCCC C=CCCC CC#CCC CC#CCO CC=CC=O CC=CCC CCCC=O CCCCC CCCCO C#CCCCC C=CCCCC CC#CCCC CC=CCCC CCC=CC=O CCC=CCC CCCCC=O CCCCCC CCCCCO C#CCCCCC C=CCCCC=O C=CCCCCC CC#CCCCC CC=CCCCC CCC=CCCC CCCC=CC=O CCCCCC=O CCCCCCC CCCCCCO OCCCCCC C#CCCCCCC C=CCCCCCC CC#CCCCCC CC=CCCCCC CCC=CCCCC CCCC=CCCC CCCCC=CC=O CCCCCCC=O CCCCCCCC CCCCCCCO O=CC=CCCCC;23 2 1 1 1 24 1 2 3 2 36 3 2 1 1 6 1 2 1 51 4 4 5 2 1 2 7 1 66 4 4 5 4 4 5 4 3 76 5 5 1 10 4 6 5 3 3 101 1 9 10 17 5 10 8 2 3 5 117 14 3
|
|
|
9945
|
|
|
9946 $$$$
|
|
|
9947 Gefarnate
|
|
|
9948 NPC 12051113412D
|
|
|
9949
|
|
|
9950 29 28 0 0 0 0 999 V2000
|
|
|
9951 -1.6695 0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9952 -0.9347 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9953 -2.3849 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9954 -1.6733 0.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9955 -0.2193 0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9956 -3.1120 0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9957 0.4924 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9958 -3.8313 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9959 1.2233 0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9960 -3.8313 -1.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9961 1.9426 -0.3578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9962 1.2233 0.7001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9963 -4.5621 -1.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9964 -3.2504 -1.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9965 2.6696 0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9966 -5.2892 -1.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9967 3.4005 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9968 -5.2892 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9969 4.1120 0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9970 -5.9970 0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9971 4.8429 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9972 4.1120 0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9973 -5.9970 0.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9974 -6.7008 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9975 5.5814 0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9976 5.5814 0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9977 6.2854 1.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9978 6.2854 2.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9979 6.9932 0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9980 1 2 2 0 0 0 0
|
|
|
9981 1 3 1 0 0 0 0
|
|
|
9982 1 4 1 0 0 0 0
|
|
|
9983 2 5 1 0 0 0 0
|
|
|
9984 3 6 1 0 0 0 0
|
|
|
9985 5 7 1 0 0 0 0
|
|
|
9986 6 8 1 0 0 0 0
|
|
|
9987 7 9 1 0 0 0 0
|
|
|
9988 8 10 2 0 0 0 0
|
|
|
9989 9 11 1 0 0 0 0
|
|
|
9990 9 12 2 0 0 0 0
|
|
|
9991 10 13 1 0 0 0 0
|
|
|
9992 10 14 1 0 0 0 0
|
|
|
9993 11 15 1 0 0 0 0
|
|
|
9994 13 16 1 0 0 0 0
|
|
|
9995 15 17 1 0 0 0 0
|
|
|
9996 16 18 1 0 0 0 0
|
|
|
9997 17 19 2 0 0 0 0
|
|
|
9998 18 20 2 0 0 0 0
|
|
|
9999 19 21 1 0 0 0 0
|
|
|
10000 19 22 1 0 0 0 0
|
|
|
10001 20 23 1 0 0 0 0
|
|
|
10002 20 24 1 0 0 0 0
|
|
|
10003 21 25 1 0 0 0 0
|
|
|
10004 25 26 1 0 0 0 0
|
|
|
10005 26 27 2 0 0 0 0
|
|
|
10006 27 28 1 0 0 0 0
|
|
|
10007 27 29 1 0 0 0 0
|
|
|
10008 M END
|
|
|
10009 > <Name>
|
|
|
10010 Gefarnate
|
|
|
10011
|
|
|
10012 > <MolecularFormula>
|
|
|
10013 C27H44O2
|
|
|
10014
|
|
|
10015 > <MolecularWeight>
|
|
|
10016 400.64
|
|
|
10017
|
|
|
10018 > <ExactMass>
|
|
|
10019 400.3341
|
|
|
10020
|
|
|
10021 > <HeavyAtoms>
|
|
|
10022 29
|
|
|
10023
|
|
|
10024 > <Rings>
|
|
|
10025 0
|
|
|
10026
|
|
|
10027 > <AromaticRings>
|
|
|
10028 0
|
|
|
10029
|
|
|
10030 > <MolecularVolume>
|
|
|
10031 477.40
|
|
|
10032
|
|
|
10033 > <RotatableBonds>
|
|
|
10034 15
|
|
|
10035
|
|
|
10036 > <HydrogenBondDonors>
|
|
|
10037 0
|
|
|
10038
|
|
|
10039 > <HydrogenBondAcceptors>
|
|
|
10040 2
|
|
|
10041
|
|
|
10042 > <SLogP>
|
|
|
10043 8.71
|
|
|
10044
|
|
|
10045 > <SMR>
|
|
|
10046 128.52
|
|
|
10047
|
|
|
10048 > <TPSA>
|
|
|
10049 26.30
|
|
|
10050
|
|
|
10051 > <Fsp3Carbons>
|
|
|
10052 0.59
|
|
|
10053
|
|
|
10054 > <Sp3Carbons>
|
|
|
10055 16
|
|
|
10056
|
|
|
10057 > <MolecularComplexity>
|
|
|
10058 29
|
|
|
10059
|
|
|
10060 > <PathLengthFingerprints>
|
|
|
10061 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;68;NumericalValues;IDsAndValuesString;C O C=C C=O CC CO C=CC CC=O CCC CCO COC O=CO C=CCC C=CCO CC=CC CCC=O CCCC CCCO CCOC COC=O C=CCCC C=CCOC CC=CCC CC=CCO CCCC=O CCCCC CCCCO CCCOC CCOC=O CCOCC C=CCCC=C C=CCCC=O C=CCCCC C=CCCCO C=CCOC=O C=CCOCC CC=CCCC CC=CCOC CCC=CCC CCC=CCO CCCCOC CCCOCC C=CCCC=CC C=CCCCOC C=CCOCCC CC=CCCC=O CC=CCCCC CC=CCCCO CC=CCOC=O CC=CCOCC CCC=CCCC CCC=CCOC CCCC=CCO CCCCOCC C=CCCC=CCC C=CCCC=CCO C=CCCCOCC C=CCOCCCC CC=CCCC=CC CC=CCCCOC CC=CCOCCC CCC=CCCC=O CCC=CCCCC CCC=CCCCO CCC=CCOC=O CCC=CCOCC CCCC=CCCC CCCC=CCOC;27 2 5 1 20 2 15 1 13 2 1 1 7 1 10 1 7 1 2 1 7 1 11 2 1 3 1 1 1 1 3 1 3 1 1 1 11 2 2 1 1 1 9 1 1 2 6 2 2 2 4 1 1 1 3 1 1 1 6 2 2 1 1 1 1 1 2 1
|
|
|
10062
|
|
|
10063 $$$$
|
|
|
10064 Bremazocine
|
|
|
10065 NPC 12051113412D
|
|
|
10066
|
|
|
10067 23 26 0 0 0 0 999 V2000
|
|
|
10068 -1.4424 1.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10069 -0.5903 1.4020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10070 -2.1317 1.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10071 -1.7908 2.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10072 -0.3717 0.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10073 -2.4013 0.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10074 -1.8011 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10075 -0.9769 0.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10076 -2.8921 1.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10077 -2.0146 0.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10078 -1.4313 -0.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10079 0.0398 1.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10080 0.8161 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10081 0.4036 0.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10082 1.2285 0.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10083 1.5305 2.0675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10084 -3.7412 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10085 -4.1616 0.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10086 -3.7571 -0.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10087 -2.9321 -0.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10088 -4.1775 -0.7727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10089 -2.5053 3.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10090 -1.3783 3.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10091 1 4 1 0 0 0 0
|
|
|
10092 1 2 1 0 0 0 0
|
|
|
10093 1 3 1 0 0 0 0
|
|
|
10094 2 5 1 0 0 0 0
|
|
|
10095 4 7 1 0 0 0 0
|
|
|
10096 5 8 1 0 0 0 0
|
|
|
10097 6 7 1 0 0 0 0
|
|
|
10098 7 8 1 0 0 0 0
|
|
|
10099 3 9 1 0 0 0 0
|
|
|
10100 7 10 1 0 0 0 0
|
|
|
10101 10 11 1 0 0 0 0
|
|
|
10102 2 12 1 0 0 0 0
|
|
|
10103 12 13 1 0 0 0 0
|
|
|
10104 13 14 1 0 0 0 0
|
|
|
10105 15 13 1 0 0 0 0
|
|
|
10106 14 15 1 0 0 0 0
|
|
|
10107 13 16 1 0 0 0 0
|
|
|
10108 9 17 1 0 0 0 0
|
|
|
10109 9 6 2 0 0 0 0
|
|
|
10110 20 6 1 0 0 0 0
|
|
|
10111 17 18 2 0 0 0 0
|
|
|
10112 18 19 1 0 0 0 0
|
|
|
10113 19 20 2 0 0 0 0
|
|
|
10114 19 21 1 0 0 0 0
|
|
|
10115 4 22 1 0 0 0 0
|
|
|
10116 4 23 1 0 0 0 0
|
|
|
10117 M END
|
|
|
10118 > <Name>
|
|
|
10119 Bremazocine
|
|
|
10120
|
|
|
10121 > <MolecularFormula>
|
|
|
10122 C20H29NO2
|
|
|
10123
|
|
|
10124 > <MolecularWeight>
|
|
|
10125 315.45
|
|
|
10126
|
|
|
10127 > <ExactMass>
|
|
|
10128 315.2198
|
|
|
10129
|
|
|
10130 > <HeavyAtoms>
|
|
|
10131 23
|
|
|
10132
|
|
|
10133 > <Rings>
|
|
|
10134 4
|
|
|
10135
|
|
|
10136 > <AromaticRings>
|
|
|
10137 1
|
|
|
10138
|
|
|
10139 > <MolecularVolume>
|
|
|
10140 314.88
|
|
|
10141
|
|
|
10142 > <RotatableBonds>
|
|
|
10143 3
|
|
|
10144
|
|
|
10145 > <HydrogenBondDonors>
|
|
|
10146 2
|
|
|
10147
|
|
|
10148 > <HydrogenBondAcceptors>
|
|
|
10149 3
|
|
|
10150
|
|
|
10151 > <SLogP>
|
|
|
10152 4.36
|
|
|
10153
|
|
|
10154 > <SMR>
|
|
|
10155 93.73
|
|
|
10156
|
|
|
10157 > <TPSA>
|
|
|
10158 43.70
|
|
|
10159
|
|
|
10160 > <Fsp3Carbons>
|
|
|
10161 0.70
|
|
|
10162
|
|
|
10163 > <Sp3Carbons>
|
|
|
10164 14
|
|
|
10165
|
|
|
10166 > <MolecularComplexity>
|
|
|
10167 60
|
|
|
10168
|
|
|
10169 > <PathLengthFingerprints>
|
|
|
10170 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;118;NumericalValues;IDsAndValuesString;C N O C:C CC CN CO C:C:C C:CC C:CO CCC CCN CCO CNC C:C:C:C C:C:CC C:C:CO C:CCC CC:CC CCCC CCCN CCCO CCNC NCCO C:C:C:C:C C:C:C:CC C:C:C:CO C:C:CCC C:CCCC C:CCCN CC:C:CO CC:CCC CCCCC CCCCN CCCNC CCNCC CNCCO OCCCC C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CO C:C:C:CCC C:C:CCCC C:C:CCCN C:CCCCC C:CCCCN C:CCCNC CC:C:C:CO CC:CCCC CC:CCCN CCC:C:CO CCC:CCC CCCCCC CCCCNC CCCNCC CCNCCO NCCCCC C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CO C:C:C:C:CCC C:C:C:CCCC C:C:C:CCCN C:C:CCCCC C:C:CCCCN C:C:CCCNC C:CCCCCC C:CCCCNC C:CCCNCC CC:C:C:C:CO CC:CCCCN CC:CCCNC CCC:C:C:CO CCC:CCCC CCC:CCCN CCCC:C:CO CCCCCCC CCCCCCN CCCCCNC CCCCNCC CCCNCCC CCCNCCO CNCCCCC C:C:C:C:C:CCC C:C:C:C:CCCC C:C:C:C:CCCN C:C:C:CCCCC C:C:C:CCCCN C:C:C:CCCNC C:C:CCCCCC C:C:CCCCNC C:C:CCCNCC C:CCCCCC:C C:CCCCCCC C:CCCCNCC C:CCCNCCC C:CCCNCCO CC:C:C:C:C:C:C CC:C:C:C:C:CC CC:CCCCNC CC:CCCNCC CCC:C:C:C:CO CCC:CCCCC CCC:CCCNC CCCC:C:C:CO CCCC:CCCC CCCCC:C:CO CCCCCCCN CCCCCCNC CCCCCNCC CCCCNCCC CCCCNCCO CCNCCCCC CNCCCCCN NCCC:C:C:CO NCCC:CCCC NCCCC:C:CO OC:C:C:C:C:C:C;20 1 2 6 15 3 2 6 4 2 19 4 3 3 6 4 2 8 1 21 7 1 8 1 6 4 2 8 12 2 1 4 14 7 14 5 2 1 1 4 2 8 12 2 6 4 4 2 4 1 3 3 4 13 15 3 5 1 2 1 8 12 2 8 4 4 3 8 4 1 1 2 2 6 3 5 2 1 3 13 11 5 9 4 12 2 8 4 4 6 8 4 1 2 7 5 2 2 1 4 1 3 6 3 2 4 1 1 2 5 24 6 9 1 2 4 2 1
|
|
|
10171
|
|
|
10172 $$$$
|
|
|
10173 Estrone sulfate
|
|
|
10174 NPC 12051113412D
|
|
|
10175
|
|
|
10176 27 30 0 0 0 0 999 V2000
|
|
|
10177 1.2465 -0.1480 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
10178 0.5350 0.2533 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
10179 1.9637 0.2533 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
10180 1.2465 -0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10181 -0.1822 -0.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10182 0.5350 1.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10183 1.9637 1.0786 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
10184 2.7492 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10185 0.5350 -1.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10186 -0.1822 -0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10187 -0.8823 0.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10188 1.2465 1.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10189 2.7492 1.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10190 1.9751 1.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10191 3.2359 0.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10192 -0.8823 -1.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10193 -1.6023 -0.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10194 3.1192 1.9808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10195 -1.6023 -0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10196 -2.3167 -1.3860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10197 -3.0282 -0.9733 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10198 -3.6657 -0.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10199 -3.6144 -1.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10200 -2.5613 -0.2989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10201 1.2408 0.6716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10202 0.5294 -0.5607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10203 1.9610 -0.5635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10204 1 2 1 0 0 0 0
|
|
|
10205 1 3 1 0 0 0 0
|
|
|
10206 1 4 1 0 0 0 0
|
|
|
10207 2 5 1 0 0 0 0
|
|
|
10208 2 6 1 0 0 0 0
|
|
|
10209 3 7 1 0 0 0 0
|
|
|
10210 3 8 1 0 0 0 0
|
|
|
10211 4 9 1 0 0 0 0
|
|
|
10212 5 10 2 0 0 0 0
|
|
|
10213 5 11 1 0 0 0 0
|
|
|
10214 6 12 1 0 0 0 0
|
|
|
10215 7 13 1 0 0 0 0
|
|
|
10216 7 14 1 1 0 0 0
|
|
|
10217 8 15 1 0 0 0 0
|
|
|
10218 10 16 1 0 0 0 0
|
|
|
10219 11 17 2 0 0 0 0
|
|
|
10220 13 18 2 0 0 0 0
|
|
|
10221 16 19 2 0 0 0 0
|
|
|
10222 19 20 1 0 0 0 0
|
|
|
10223 20 21 1 0 0 0 0
|
|
|
10224 21 22 2 0 0 0 0
|
|
|
10225 21 23 2 0 0 0 0
|
|
|
10226 21 24 1 0 0 0 0
|
|
|
10227 7 12 1 0 0 0 0
|
|
|
10228 9 10 1 0 0 0 0
|
|
|
10229 13 15 1 0 0 0 0
|
|
|
10230 17 19 1 0 0 0 0
|
|
|
10231 1 25 1 1 0 0 0
|
|
|
10232 2 26 1 6 0 0 0
|
|
|
10233 3 27 1 6 0 0 0
|
|
|
10234 M END
|
|
|
10235 > <Name>
|
|
|
10236 Estrone sulfate
|
|
|
10237
|
|
|
10238 > <MolecularFormula>
|
|
|
10239 C18H22O5S
|
|
|
10240
|
|
|
10241 > <MolecularWeight>
|
|
|
10242 350.43
|
|
|
10243
|
|
|
10244 > <ExactMass>
|
|
|
10245 350.1188
|
|
|
10246
|
|
|
10247 > <HeavyAtoms>
|
|
|
10248 24
|
|
|
10249
|
|
|
10250 > <Rings>
|
|
|
10251 4
|
|
|
10252
|
|
|
10253 > <AromaticRings>
|
|
|
10254 1
|
|
|
10255
|
|
|
10256 > <MolecularVolume>
|
|
|
10257 311.52
|
|
|
10258
|
|
|
10259 > <RotatableBonds>
|
|
|
10260 2
|
|
|
10261
|
|
|
10262 > <HydrogenBondDonors>
|
|
|
10263 1
|
|
|
10264
|
|
|
10265 > <HydrogenBondAcceptors>
|
|
|
10266 5
|
|
|
10267
|
|
|
10268 > <SLogP>
|
|
|
10269 4.54
|
|
|
10270
|
|
|
10271 > <SMR>
|
|
|
10272 88.15
|
|
|
10273
|
|
|
10274 > <TPSA>
|
|
|
10275 80.67
|
|
|
10276
|
|
|
10277 > <Fsp3Carbons>
|
|
|
10278 0.61
|
|
|
10279
|
|
|
10280 > <Sp3Carbons>
|
|
|
10281 11
|
|
|
10282
|
|
|
10283 > <MolecularComplexity>
|
|
|
10284 56
|
|
|
10285
|
|
|
10286 > <PathLengthFingerprints>
|
|
|
10287 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;106;NumericalValues;IDsAndValuesString;C O S C:C C=O CC CO O=S OS C:C:C C:CC C:CO CC=O CCC COS O=S=O O=SO OSO C:C:C:C C:C:CC C:C:CO C:CCC C:COS CC:CC CCC=O CCCC COS=O COSO C:C:C:C:C C:C:C:CC C:C:C:CO C:C:CCC C:C:COS C:CCCC C:COS=O C:COSO CC:C:CO CC:CCC CCCC=O CCCCC C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CO C:C:C:CCC C:C:C:COS C:C:CCCC C:C:COS=O C:C:COSO C:CCCCC CC:C:C:CO CC:C:COS CC:CCCC CCC:C:CO CCC:CCC CCCCC=O CCCCCC C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CO C:C:C:C:CCC C:C:C:C:COS C:C:C:CCCC C:C:C:COS=O C:C:C:COSO C:C:CCCCC C:CCCCCC CC:C:C:C:CO CC:C:C:COS CC:C:COS=O CC:C:COSO CC:CCCCC CCC:C:C:CO CCC:C:COS CCC:CCCC CCCC:C:CO CCCCCC=O CCCCCCC O=CCCCCC C:C:C:C:C:CCC C:C:C:C:C:COS C:C:C:C:CCCC C:C:C:C:COS=O C:C:C:C:COSO C:C:C:CCCCC C:C:CCCCCC C:CCCCCC:C C:CCCCCC=O C:CCCCCCC CC:C:C:C:C:C:C CC:C:C:C:C:CC CC:C:C:C:COS CC:C:C:COS=O CC:C:C:COSO CC:CCCCCC CCC:C:C:C:CO CCC:C:C:COS CCC:C:COS=O CCC:C:COSO CCC:CCCCC CCCC:C:C:CO CCCC:C:COS CCCC:CCCC CCCCC:C:CO CCCCCCC=O CCCCCCCC OC:C:C:C:C:C:C;18 5 1 6 1 15 1 2 2 6 4 2 2 22 1 1 4 1 6 4 2 6 2 1 4 30 2 1 6 4 2 6 2 8 4 2 1 3 4 35 1 4 2 6 2 8 4 2 10 2 1 2 1 2 5 36 1 2 1 6 2 8 4 2 11 21 1 2 2 1 4 4 1 2 1 9 35 1 3 1 8 4 2 11 23 1 4 19 2 1 1 4 2 9 1 4 2 1 3 6 1 2 2 7 35 1
|
|
|
10288
|
|
|
10289 $$$$
|
|
|
10290 Ergocalciferol
|
|
|
10291 NPC 12051113412D
|
|
|
10292
|
|
|
10293 31 33 0 0 0 0 999 V2000
|
|
|
10294 -0.2352 0.9092 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
10295 -0.2352 0.0843 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
10296 0.5494 1.1642 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
10297 -0.9514 1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10298 -0.4528 1.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10299 -0.9478 -0.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10300 0.8571 1.9334 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
10301 -1.6744 0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10302 -0.9338 -1.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10303 -1.6640 0.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10304 1.6725 2.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10305 0.3408 2.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10306 -1.6534 -1.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10307 2.1830 1.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10308 -1.6534 -2.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10309 2.9991 1.5416 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
10310 -0.9407 -2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10311 -2.3660 -2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10312 3.5154 0.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10313 3.2912 2.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10314 -0.9407 -3.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10315 -0.2281 -2.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10316 -2.3660 -3.6334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
10317 3.2188 0.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10318 4.3303 1.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10319 -1.6534 -4.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10320 -3.0716 -4.0547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10321 -0.0878 -0.7478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10322 1.3727 1.0767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10323 0.5494 -0.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10324 1.0343 0.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10325 1 4 1 0 0 0 0
|
|
|
10326 1 5 1 1 0 0 0
|
|
|
10327 2 6 1 0 0 0 0
|
|
|
10328 3 7 1 0 0 0 0
|
|
|
10329 4 8 1 0 0 0 0
|
|
|
10330 6 9 2 0 0 0 0
|
|
|
10331 6 10 1 0 0 0 0
|
|
|
10332 7 11 1 0 0 0 0
|
|
|
10333 7 12 1 6 0 0 0
|
|
|
10334 9 13 1 0 0 0 0
|
|
|
10335 11 14 2 0 0 0 0
|
|
|
10336 13 15 2 0 0 0 0
|
|
|
10337 14 16 1 0 0 0 0
|
|
|
10338 15 17 1 0 0 0 0
|
|
|
10339 15 18 1 0 0 0 0
|
|
|
10340 16 19 1 0 0 0 0
|
|
|
10341 16 20 1 6 0 0 0
|
|
|
10342 17 21 1 0 0 0 0
|
|
|
10343 17 22 2 0 0 0 0
|
|
|
10344 18 23 1 0 0 0 0
|
|
|
10345 19 24 1 0 0 0 0
|
|
|
10346 19 25 1 0 0 0 0
|
|
|
10347 21 26 1 0 0 0 0
|
|
|
10348 23 27 1 6 0 0 0
|
|
|
10349 8 10 1 0 0 0 0
|
|
|
10350 23 26 1 0 0 0 0
|
|
|
10351 2 28 1 6 0 0 0
|
|
|
10352 3 29 1 6 0 0 0
|
|
|
10353 2 30 1 0 0 0 0
|
|
|
10354 1 2 1 0 0 0 0
|
|
|
10355 3 1 1 0 0 0 0
|
|
|
10356 30 31 1 0 0 0 0
|
|
|
10357 3 31 1 0 0 0 0
|
|
|
10358 M END
|
|
|
10359 > <Name>
|
|
|
10360 Ergocalciferol
|
|
|
10361
|
|
|
10362 > <MolecularFormula>
|
|
|
10363 C28H44O
|
|
|
10364
|
|
|
10365 > <MolecularWeight>
|
|
|
10366 396.65
|
|
|
10367
|
|
|
10368 > <ExactMass>
|
|
|
10369 396.3392
|
|
|
10370
|
|
|
10371 > <HeavyAtoms>
|
|
|
10372 29
|
|
|
10373
|
|
|
10374 > <Rings>
|
|
|
10375 3
|
|
|
10376
|
|
|
10377 > <AromaticRings>
|
|
|
10378 0
|
|
|
10379
|
|
|
10380 > <MolecularVolume>
|
|
|
10381 454.11
|
|
|
10382
|
|
|
10383 > <RotatableBonds>
|
|
|
10384 5
|
|
|
10385
|
|
|
10386 > <HydrogenBondDonors>
|
|
|
10387 1
|
|
|
10388
|
|
|
10389 > <HydrogenBondAcceptors>
|
|
|
10390 1
|
|
|
10391
|
|
|
10392 > <SLogP>
|
|
|
10393 7.93
|
|
|
10394
|
|
|
10395 > <SMR>
|
|
|
10396 126.15
|
|
|
10397
|
|
|
10398 > <TPSA>
|
|
|
10399 20.23
|
|
|
10400
|
|
|
10401 > <Fsp3Carbons>
|
|
|
10402 0.71
|
|
|
10403
|
|
|
10404 > <Sp3Carbons>
|
|
|
10405 20
|
|
|
10406
|
|
|
10407 > <MolecularComplexity>
|
|
|
10408 39
|
|
|
10409
|
|
|
10410 > <PathLengthFingerprints>
|
|
|
10411 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;52;NumericalValues;IDsAndValuesString;C O C=C CC CO C=CC CCC CCO C=CC=C C=CCC CC=CC CCCC CCCO C=CC=CC C=CCCC C=CCCO CC=CCC CCCCC CCCCO C=CC=CC=C C=CC=CCC C=CCCCC C=CCCCO CC=CC=CC CC=CCCC CC=CCCO CCC=CCC CCCCCC CCCCCO C=CC=CC=CC C=CC=CCCC C=CC=CCCO C=CCCCCC C=CCCCCO CC=CC=CCC CC=CCCCC CCC=CCCC CCCCCCC CCCCCCO C=CC=CC=CCC C=CC=CCCCC C=CCCCCC=C C=CCCCCCC CC=CC=CCCC CC=CC=CCCO CC=CCCCCC CC=CCCCCO CCC=CC=CCC CCC=CCCCC CCCC=CCCC CCCCCCCC OCCCCCCC;28 1 4 26 1 10 33 2 2 11 5 39 2 5 13 1 9 39 2 1 5 13 2 4 11 1 4 30 2 2 7 1 13 1 10 11 8 32 1 3 7 2 15 14 2 12 1 6 8 4 31 1
|
|
|
10412
|
|
|
10413 $$$$
|
|
|
10414 Sitosterol alpha1
|
|
|
10415 NPC 12051113412D
|
|
|
10416
|
|
|
10417 31 34 0 0 1 0 999 V2000
|
|
|
10418 4.4039 -1.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10419 3.5969 -1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10420 3.0449 -2.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10421 2.2379 -2.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10422 1.9830 -1.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10423 1.1760 -1.1211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
10424 0.6239 -1.7342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10425 0.9210 -0.3365 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
10426 1.4060 0.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10427 0.9210 0.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10428 0.1364 0.7434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
10429 -0.5780 1.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10430 -0.5780 1.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10431 -1.2925 2.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10432 -2.0070 1.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10433 -2.7215 2.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10434 -2.7215 3.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10435 -3.4359 1.9809 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
10436 -4.1504 2.3934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10437 -3.4359 1.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10438 -2.7215 0.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10439 -2.0070 1.1559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
10440 -2.0070 0.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10441 -1.2925 0.7434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
10442 -1.2925 -0.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10443 -0.5780 -0.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10444 0.1364 -0.0816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
10445 0.0777 -0.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10446 3.2998 -3.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10447 2.7478 -3.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10448 4.1068 -3.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10449 2 1 1 4 0 0 0
|
|
|
10450 2 3 2 0 0 0 0
|
|
|
10451 3 4 1 0 0 0 0
|
|
|
10452 4 5 1 0 0 0 0
|
|
|
10453 5 6 1 0 0 0 0
|
|
|
10454 6 7 1 1 0 0 0
|
|
|
10455 6 8 1 0 0 0 0
|
|
|
10456 8 9 1 6 0 0 0
|
|
|
10457 9 10 1 0 0 0 0
|
|
|
10458 10 11 1 0 0 0 0
|
|
|
10459 11 12 1 6 0 0 0
|
|
|
10460 12 13 2 0 0 0 0
|
|
|
10461 13 14 1 0 0 0 0
|
|
|
10462 14 15 1 0 0 0 0
|
|
|
10463 15 16 1 0 0 0 0
|
|
|
10464 16 17 1 0 0 0 0
|
|
|
10465 16 18 1 0 0 0 0
|
|
|
10466 18 19 1 6 0 0 0
|
|
|
10467 18 20 1 0 0 0 0
|
|
|
10468 20 21 1 0 0 0 0
|
|
|
10469 21 22 1 0 0 0 0
|
|
|
10470 15 22 1 0 0 0 0
|
|
|
10471 22 23 1 6 0 0 0
|
|
|
10472 22 24 1 0 0 0 0
|
|
|
10473 24 12 1 6 0 0 0
|
|
|
10474 24 25 1 0 0 0 0
|
|
|
10475 25 26 1 0 0 0 0
|
|
|
10476 26 27 1 0 0 0 0
|
|
|
10477 8 27 1 0 0 0 0
|
|
|
10478 11 27 1 0 0 0 0
|
|
|
10479 27 28 1 6 0 0 0
|
|
|
10480 3 29 1 0 0 0 0
|
|
|
10481 29 30 1 0 0 0 0
|
|
|
10482 29 31 1 0 0 0 0
|
|
|
10483 M END
|
|
|
10484 > <Name>
|
|
|
10485 Sitosterol alpha1
|
|
|
10486
|
|
|
10487 > <MolecularFormula>
|
|
|
10488 C30H50O
|
|
|
10489
|
|
|
10490 > <MolecularWeight>
|
|
|
10491 426.72
|
|
|
10492
|
|
|
10493 > <ExactMass>
|
|
|
10494 426.3862
|
|
|
10495
|
|
|
10496 > <HeavyAtoms>
|
|
|
10497 31
|
|
|
10498
|
|
|
10499 > <Rings>
|
|
|
10500 4
|
|
|
10501
|
|
|
10502 > <AromaticRings>
|
|
|
10503 0
|
|
|
10504
|
|
|
10505 > <MolecularVolume>
|
|
|
10506 481.63
|
|
|
10507
|
|
|
10508 > <RotatableBonds>
|
|
|
10509 5
|
|
|
10510
|
|
|
10511 > <HydrogenBondDonors>
|
|
|
10512 1
|
|
|
10513
|
|
|
10514 > <HydrogenBondAcceptors>
|
|
|
10515 1
|
|
|
10516
|
|
|
10517 > <SLogP>
|
|
|
10518 8.48
|
|
|
10519
|
|
|
10520 > <SMR>
|
|
|
10521 133.25
|
|
|
10522
|
|
|
10523 > <TPSA>
|
|
|
10524 20.23
|
|
|
10525
|
|
|
10526 > <Fsp3Carbons>
|
|
|
10527 0.87
|
|
|
10528
|
|
|
10529 > <Sp3Carbons>
|
|
|
10530 26
|
|
|
10531
|
|
|
10532 > <MolecularComplexity>
|
|
|
10533 40
|
|
|
10534
|
|
|
10535 > <PathLengthFingerprints>
|
|
|
10536 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;36;NumericalValues;IDsAndValuesString;C O C=C CC CO C=CC CCC CCO C=CCC CC=CC CCCC CCCO C=CCCC CC=CCC CCCCC CCCCO C=CCCCC CC=CCCC CCC=CCC CCCCCC CCCCCO C=CCCCCC C=CCCCCO CC=CCCCC CCC=CCCC CCCCCCC CCCCCCO C=CCCCCCC C=CCCCCCO CC=CCCCCC CC=CCCCCO CCC=CCCCC CCCC=CCCC CCCCCCCC CCCCCCCO OCCCCCCC;30 1 2 31 1 6 45 2 8 4 62 3 11 9 76 3 13 11 3 80 7 16 1 15 12 103 6 20 2 17 2 20 14 125 4 3
|
|
|
10537
|
|
|
10538 $$$$
|
|
|
10539 Glucametacin
|
|
|
10540 NPC 12051113412D
|
|
|
10541
|
|
|
10542 36 38 0 0 1 0 999 V2000
|
|
|
10543 4.1769 0.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10544 3.4624 -0.1531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10545 2.7479 0.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10546 2.7479 1.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10547 2.0335 1.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10548 1.3190 1.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10549 0.5344 1.3394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10550 0.2794 2.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10551 -0.5275 2.2955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10552 0.8315 2.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10553 1.6384 2.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10554 2.1905 3.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10555 1.9355 3.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10556 2.4876 4.5764 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10557 1.1286 4.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10558 0.5765 3.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10559 0.0494 0.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10560 -0.7756 0.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10561 0.5344 0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10562 0.2794 -0.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10563 -0.5275 -0.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10564 -1.0796 -0.3385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10565 -0.7825 -1.7363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10566 -1.5895 -1.9078 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
10567 -2.1415 -1.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10568 -2.9485 -1.4662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10569 -1.8444 -2.6924 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
10570 -1.2924 -3.3055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10571 -2.6514 -2.8639 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
10572 -3.2034 -2.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10573 -2.9063 -3.6486 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
10574 -2.3543 -4.2617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10575 -3.7133 -3.8201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10576 -3.9682 -4.6047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10577 1.3190 0.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10578 2.0335 -0.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10579 1 2 1 0 0 0 0
|
|
|
10580 2 3 1 0 0 0 0
|
|
|
10581 3 4 1 0 0 0 0
|
|
|
10582 4 5 2 0 0 0 0
|
|
|
10583 5 6 1 0 0 0 0
|
|
|
10584 6 7 1 0 0 0 0
|
|
|
10585 7 8 1 0 0 0 0
|
|
|
10586 8 9 2 0 0 0 0
|
|
|
10587 8 10 1 0 0 0 0
|
|
|
10588 10 11 1 0 0 0 0
|
|
|
10589 11 12 2 0 0 0 0
|
|
|
10590 12 13 1 0 0 0 0
|
|
|
10591 13 14 1 0 0 0 0
|
|
|
10592 13 15 2 0 0 0 0
|
|
|
10593 15 16 1 0 0 0 0
|
|
|
10594 10 16 2 0 0 0 0
|
|
|
10595 7 17 1 0 0 0 0
|
|
|
10596 17 18 1 0 0 0 0
|
|
|
10597 17 19 2 0 0 0 0
|
|
|
10598 19 20 1 0 0 0 0
|
|
|
10599 20 21 1 0 0 0 0
|
|
|
10600 21 22 2 0 0 0 0
|
|
|
10601 21 23 1 0 0 0 0
|
|
|
10602 24 23 1 6 0 0 0
|
|
|
10603 24 25 1 0 0 0 0
|
|
|
10604 25 26 2 0 0 0 0
|
|
|
10605 24 27 1 0 0 0 0
|
|
|
10606 27 28 1 1 0 0 0
|
|
|
10607 27 29 1 0 0 0 0
|
|
|
10608 29 30 1 1 0 0 0
|
|
|
10609 29 31 1 0 0 0 0
|
|
|
10610 31 32 1 6 0 0 0
|
|
|
10611 31 33 1 0 0 0 0
|
|
|
10612 33 34 1 0 0 0 0
|
|
|
10613 19 35 1 0 0 0 0
|
|
|
10614 6 35 2 0 0 0 0
|
|
|
10615 35 36 1 0 0 0 0
|
|
|
10616 3 36 2 0 0 0 0
|
|
|
10617 M END
|
|
|
10618 > <Name>
|
|
|
10619 Glucametacin
|
|
|
10620
|
|
|
10621 > <MolecularFormula>
|
|
|
10622 C25H27ClN2O8
|
|
|
10623
|
|
|
10624 > <MolecularWeight>
|
|
|
10625 518.94
|
|
|
10626
|
|
|
10627 > <ExactMass>
|
|
|
10628 518.1456
|
|
|
10629
|
|
|
10630 > <HeavyAtoms>
|
|
|
10631 36
|
|
|
10632
|
|
|
10633 > <Rings>
|
|
|
10634 3
|
|
|
10635
|
|
|
10636 > <AromaticRings>
|
|
|
10637 3
|
|
|
10638
|
|
|
10639 > <MolecularVolume>
|
|
|
10640 452.41
|
|
|
10641
|
|
|
10642 > <RotatableBonds>
|
|
|
10643 10
|
|
|
10644
|
|
|
10645 > <HydrogenBondDonors>
|
|
|
10646 5
|
|
|
10647
|
|
|
10648 > <HydrogenBondAcceptors>
|
|
|
10649 10
|
|
|
10650
|
|
|
10651 > <SLogP>
|
|
|
10652 2.03
|
|
|
10653
|
|
|
10654 > <SMR>
|
|
|
10655 133.75
|
|
|
10656
|
|
|
10657 > <TPSA>
|
|
|
10658 158.32
|
|
|
10659
|
|
|
10660 > <Fsp3Carbons>
|
|
|
10661 0.32
|
|
|
10662
|
|
|
10663 > <Sp3Carbons>
|
|
|
10664 8
|
|
|
10665
|
|
|
10666 > <MolecularComplexity>
|
|
|
10667 73
|
|
|
10668
|
|
|
10669 > <PathLengthFingerprints>
|
|
|
10670 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;289;NumericalValues;IDsAndValuesString;C Cl N O C:C C:N C=O CC CCl CN CO C:C:C C:C:N C:CC C:CCl C:CO C:N:C C:NC CC:N CC=O CCC CCN CCO CNC COC NC=O C:C:C:C C:C:C:N C:C:CC C:C:CCl C:C:CO C:C:N:C C:C:NC C:CC=O C:CCC C:CCN C:COC C:N:CC C:NC=O C:NCC CC:C:N CC:CC CC:NC CCC=O CCCC CCCN CCCO CCNC CNC=O NCC=O NCCO OCCO C:C:C:C:C C:C:C:C:N C:C:C:CC C:C:C:CCl C:C:C:CO C:C:C:N:C C:C:C:NC C:C:CC=O C:C:CCC C:C:CCN C:C:COC C:C:N:C:C C:C:N:CC C:C:NC=O C:C:NCC C:CCC=O C:CCCN C:CCN:C C:N:C:CC CC:C:C:N CC:C:NC CC:CCC CC:NC=O CC:NCC CCC:C:N CCCC=O CCCCC CCCCN CCCCO CCCNC CCNC=O CCNCC CNCC=O CNCCO NCCCO O=CCCO OCCCO C:C:C:C:C:C C:C:C:C:C:N C:C:C:C:CC C:C:C:C:CCl C:C:C:C:CO C:C:C:C:N:C C:C:C:C:NC C:C:C:CC=O C:C:C:CCC C:C:C:CCN C:C:C:COC C:C:C:N:C:C C:C:C:N:CC C:C:C:NC=O C:C:C:NCC C:C:CCC=O C:C:CCCN C:C:CCN:C C:C:N:C:CC C:C:NCC:C C:CCCNC C:CCN:CC C:N:C:C:CC C:N:C:CCC CC:C:C:C:N CC:C:C:CCl CC:C:C:CO CC:C:C:NC CC:C:NC=O CC:C:NCC CC:CCC=O CC:CCCN CCC:C:C:N CCC:C:NC CCCCC=O CCCCCC CCCCCN CCCCCO CCCCNC CCCNC=O CCCNCC CCNCC=O CCNCCO CNCCCO N:C:C:C:CO N:C:CCC=O N:C:CCCN NCCCCO O=CCCCO O=CCNC=O O=CNCCO OCCCCO C:C:C:C:C:C:C C:C:C:C:C:C:N C:C:C:C:C:CC C:C:C:C:C:CCl C:C:C:C:C:CO C:C:C:C:C:N:C C:C:C:C:C:NC C:C:C:C:CC=O C:C:C:C:CCC C:C:C:C:CCN C:C:C:C:COC C:C:C:C:N:C:C C:C:C:C:N:CC C:C:C:C:NC=O C:C:C:C:NCC C:C:C:CCC=O C:C:C:CCCN C:C:C:CCN:C C:C:C:N:C:CC C:C:C:NCC:C C:C:CCCNC C:C:CCN:C:C C:C:CCN:CC C:C:N:C:CCC C:CCCNCC C:CCN:C:CC C:N:C:C:C:CO C:N:C:C:CCC C:N:C:CCC=O C:N:C:CCCN CC:C:C:C:CO CC:C:C:C:N:C CC:C:C:C:NC CC:C:C:COC CC:C:C:N:C:C CC:C:C:N:CC CC:C:C:NC=O CC:C:C:NCC CC:CCCNC CCC:C:C:CO CCC:C:C:NC CCC:C:NC=O CCC:C:NCC CCCCCC=O CCCCCCO CCCCCNC CCCCNC=O CCCCNCC CCCNCC=O CCCNCCC CCCNCCO CCNCCCO CN:C:C:C:C:N CN:C:C:C:CO CN:C:CCC=O CN:C:CCCN CNCCC:C:N CNCCCCO COC:C:C:C:N ClC:C:C:CC=O ClC:C:C:CCN N:C:C:C:C:CO N:C:C:CCC=O N:C:C:CCCN NCCCCCO O=CCCCCO O=CNCCCO C:C:C:C:C:C:C:C C:C:C:C:C:C:C:N C:C:C:C:C:C:CC C:C:C:C:C:C:N:C C:C:C:C:C:C:NC C:C:C:C:C:CC=O C:C:C:C:C:CCC C:C:C:C:C:CCN C:C:C:C:C:COC C:C:C:C:C:N:C:C C:C:C:C:C:N:CC C:C:C:C:C:NC=O C:C:C:C:C:NCC C:C:C:C:CCC=O C:C:C:C:CCCN C:C:C:C:CCN:C C:C:C:C:N:C:C:C C:C:C:C:N:C:CC C:C:C:C:NCC:C C:C:C:CCCNC C:C:C:CCN:C:C C:C:C:CCN:CC C:C:C:N:C:CCC C:C:C:NCC:C:C C:C:CCCNCC C:C:CCN:C:CC C:C:N:C:C:C:CO C:C:N:C:CCC=O C:C:N:C:CCCN C:CCCNCC=O C:CCCNCCC C:CCCNCCO C:CCN:C:C:CC C:CCN:C:CCC C:N:C:C:C:C:CO C:N:C:C:C:COC C:N:C:C:CCC=O C:N:C:C:CCCN C:N:C:CCCNC C:NCC:C:C:CCl CC:C:C:C:C:C:C CC:C:C:C:C:CO CC:C:C:C:COC CC:C:C:C:NC=O CC:C:C:C:NCC CC:CCCNCC CC:N:C:C:C:CO CC:N:C:C:CCC CCC:C:C:COC CCC:C:C:N:C:C CCC:C:C:NC=O CCC:C:C:NCC CCCCCNC=O CCCCCNCC CCCCNCCC CCCNCCCO CCN:C:C:C:C:N CCN:C:C:C:CO CCN:C:CCC=O CCN:C:CCCN CCNCCC:C:N CCNCCCCO CN:C:C:C:C:CO CN:C:C:C:COC CN:C:C:CCC=O CN:C:C:CCCN CN:C:CCCNC CNCCC:C:C:N CNCCCCCO COC:C:C:C:C:N ClC:C:C:C:C:C:C N:C:C:C:C:C:C:C NCCC:C:C:CO NCCC:C:NC=O O=CCC:C:C:CO O=CCC:C:NC=O O=CCCCCCO O=CN:C:C:C:C:N O=CN:C:C:C:CO O=CNCCCCO OC:C:C:C:C:C:C;25 1 2 8 14 2 3 9 1 3 6 15 3 5 2 2 1 2 1 3 5 4 7 1 1 2 16 4 5 2 2 3 3 2 2 2 2 1 2 2 1 1 1 2 3 2 6 3 1 1 1 3 16 4 6 2 3 2 4 2 2 2 2 1 2 3 3 2 2 4 1 1 1 1 1 1 1 1 2 1 4 2 2 2 1 1 1 1 2 6 4 6 2 3 4 4 2 2 2 3 1 2 4 4 2 2 4 1 6 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 3 1 1 1 2 1 1 1 1 1 1 1 5 3 5 1 2 4 4 2 2 2 3 3 2 4 4 2 2 4 2 8 2 6 2 1 4 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 2 1 1 1 1 1 1 2 2 3 3 3 1 2 1 2 3 2 4 4 2 2 4 1 2 8 2 6 2 2 8 4 2 1 1 1 2 2 2 2 2 1 2 1 1 1 4 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2
|
|
|
10671
|
|
|
10672 $$$$
|
|
|
10673 Gadoteric acid
|
|
|
10674 NPC 12051113412D
|
|
|
10675
|
|
|
10676 28 28 0 0 0 0 999 V2000
|
|
|
10677 2.6400 -0.8449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10678 2.4165 -1.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10679 2.9586 -2.2609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10680 1.6084 -1.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10681 0.9675 -1.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10682 1.3839 -0.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10683 1.3883 0.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10684 0.9796 0.9679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10685 1.6117 1.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10686 2.4189 1.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10687 2.6403 0.5329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10688 2.9595 1.9509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10689 0.2674 1.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10690 -0.5576 1.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10691 -1.2743 0.9800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10692 -1.8071 1.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10693 -1.6385 2.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10694 -0.8440 2.6397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10695 -2.2611 2.9588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10696 -1.6906 0.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10697 -1.6950 -0.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10698 -1.2864 -1.2739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10699 -1.9179 -1.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10700 -2.7262 -1.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10701 -2.9500 -0.8451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10702 -3.2687 -2.2607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10703 -0.5741 -1.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10704 0.2509 -1.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10705 1 2 1 0 0 0 0
|
|
|
10706 2 3 2 0 0 0 0
|
|
|
10707 2 4 1 0 0 0 0
|
|
|
10708 4 5 1 0 0 0 0
|
|
|
10709 5 6 1 0 0 0 0
|
|
|
10710 6 7 1 0 0 0 0
|
|
|
10711 7 8 1 0 0 0 0
|
|
|
10712 8 9 1 0 0 0 0
|
|
|
10713 9 10 1 0 0 0 0
|
|
|
10714 10 11 1 0 0 0 0
|
|
|
10715 10 12 2 0 0 0 0
|
|
|
10716 8 13 1 0 0 0 0
|
|
|
10717 13 14 1 0 0 0 0
|
|
|
10718 14 15 1 0 0 0 0
|
|
|
10719 15 16 1 0 0 0 0
|
|
|
10720 16 17 1 0 0 0 0
|
|
|
10721 17 18 1 0 0 0 0
|
|
|
10722 17 19 2 0 0 0 0
|
|
|
10723 15 20 1 0 0 0 0
|
|
|
10724 20 21 1 0 0 0 0
|
|
|
10725 21 22 1 0 0 0 0
|
|
|
10726 22 23 1 0 0 0 0
|
|
|
10727 23 24 1 0 0 0 0
|
|
|
10728 24 25 1 0 0 0 0
|
|
|
10729 24 26 2 0 0 0 0
|
|
|
10730 22 27 1 0 0 0 0
|
|
|
10731 27 28 1 0 0 0 0
|
|
|
10732 5 28 1 0 0 0 0
|
|
|
10733 M END
|
|
|
10734 > <Name>
|
|
|
10735 Gadoteric acid
|
|
|
10736
|
|
|
10737 > <MolecularFormula>
|
|
|
10738 C16H28N4O8
|
|
|
10739
|
|
|
10740 > <MolecularWeight>
|
|
|
10741 404.42
|
|
|
10742
|
|
|
10743 > <ExactMass>
|
|
|
10744 404.1907
|
|
|
10745
|
|
|
10746 > <HeavyAtoms>
|
|
|
10747 28
|
|
|
10748
|
|
|
10749 > <Rings>
|
|
|
10750 1
|
|
|
10751
|
|
|
10752 > <AromaticRings>
|
|
|
10753 0
|
|
|
10754
|
|
|
10755 > <MolecularVolume>
|
|
|
10756 376.76
|
|
|
10757
|
|
|
10758 > <RotatableBonds>
|
|
|
10759 8
|
|
|
10760
|
|
|
10761 > <HydrogenBondDonors>
|
|
|
10762 4
|
|
|
10763
|
|
|
10764 > <HydrogenBondAcceptors>
|
|
|
10765 12
|
|
|
10766
|
|
|
10767 > <SLogP>
|
|
|
10768 0.96
|
|
|
10769
|
|
|
10770 > <SMR>
|
|
|
10771 102.18
|
|
|
10772
|
|
|
10773 > <TPSA>
|
|
|
10774 162.16
|
|
|
10775
|
|
|
10776 > <Fsp3Carbons>
|
|
|
10777 0.75
|
|
|
10778
|
|
|
10779 > <Sp3Carbons>
|
|
|
10780 12
|
|
|
10781
|
|
|
10782 > <MolecularComplexity>
|
|
|
10783 41
|
|
|
10784
|
|
|
10785 > <PathLengthFingerprints>
|
|
|
10786 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;32;NumericalValues;IDsAndValuesString;C N O C=O CC CN CO CC=O CCN CCO CNC O=CO CCNC NCC=O NCCN NCCO CCNCC CNCC=O CNCCN CNCCO CCNCC=O CCNCCN CCNCCO CNCCNC CCNCCNC NCCNCC=O NCCNCCN NCCNCCO CCNCCNCC CNCCNCC=O CNCCNCCN CNCCNCCO;16 4 8 4 8 12 4 4 12 4 12 4 24 4 4 4 12 8 16 8 8 16 8 16 32 8 4 8 16 16 16 16
|
|
|
10787
|
|
|
10788 $$$$
|
|
|
10789 Triclobisonium
|
|
|
10790 NPC 12051113412D
|
|
|
10791
|
|
|
10792 38 39 0 0 0 0 999 V2000
|
|
|
10793 4.4544 -0.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10794 3.7399 -0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10795 3.7399 0.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10796 4.4544 1.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10797 4.4544 1.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10798 5.1688 2.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10799 5.8833 1.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10800 5.1688 3.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10801 4.4544 3.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10802 3.7399 3.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10803 3.7399 2.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10804 3.1792 1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10805 2.9354 2.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10806 3.0254 -0.5782 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
|
10807 3.4379 -1.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10808 2.6129 0.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10809 2.3110 -0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10810 1.5965 -0.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10811 0.8820 -0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10812 0.1675 -0.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10813 -0.5469 -0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10814 -1.2614 -0.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10815 -1.9759 -0.9907 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
|
10816 -1.5634 -1.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10817 -2.3884 -0.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10818 -2.6903 -1.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10819 -2.6903 -2.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10820 -3.4048 -0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10821 -4.1193 -1.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10822 -4.8338 -0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10823 -4.8338 -0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10824 -4.1193 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10825 -5.5482 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10826 -6.2627 -0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10827 -6.2627 -0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10828 -5.5482 -1.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10829 -5.3044 -2.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10830 -5.7920 -2.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10831 1 2 1 0 0 0 0
|
|
|
10832 2 3 1 0 0 0 0
|
|
|
10833 3 4 1 0 0 0 0
|
|
|
10834 4 5 1 0 0 0 0
|
|
|
10835 5 6 1 0 0 0 0
|
|
|
10836 6 7 1 0 0 0 0
|
|
|
10837 6 8 1 0 0 0 0
|
|
|
10838 8 9 1 0 0 0 0
|
|
|
10839 9 10 1 0 0 0 0
|
|
|
10840 10 11 1 0 0 0 0
|
|
|
10841 5 11 1 0 0 0 0
|
|
|
10842 11 12 1 0 0 0 0
|
|
|
10843 11 13 1 0 0 0 0
|
|
|
10844 2 14 1 0 0 0 0
|
|
|
10845 14 15 1 0 0 0 0
|
|
|
10846 14 16 1 0 0 0 0
|
|
|
10847 14 17 1 0 0 0 0
|
|
|
10848 17 18 1 0 0 0 0
|
|
|
10849 18 19 1 0 0 0 0
|
|
|
10850 19 20 1 0 0 0 0
|
|
|
10851 20 21 1 0 0 0 0
|
|
|
10852 21 22 1 0 0 0 0
|
|
|
10853 22 23 1 0 0 0 0
|
|
|
10854 23 24 1 0 0 0 0
|
|
|
10855 23 25 1 0 0 0 0
|
|
|
10856 23 26 1 0 0 0 0
|
|
|
10857 26 27 1 0 0 0 0
|
|
|
10858 26 28 1 0 0 0 0
|
|
|
10859 28 29 1 0 0 0 0
|
|
|
10860 29 30 1 0 0 0 0
|
|
|
10861 30 31 1 0 0 0 0
|
|
|
10862 31 32 1 0 0 0 0
|
|
|
10863 31 33 1 0 0 0 0
|
|
|
10864 33 34 1 0 0 0 0
|
|
|
10865 34 35 1 0 0 0 0
|
|
|
10866 35 36 1 0 0 0 0
|
|
|
10867 30 36 1 0 0 0 0
|
|
|
10868 36 37 1 0 0 0 0
|
|
|
10869 36 38 1 0 0 0 0
|
|
|
10870 M CHG 2 14 1 23 1
|
|
|
10871 M END
|
|
|
10872 > <Name>
|
|
|
10873 Triclobisonium
|
|
|
10874
|
|
|
10875 > <MolecularFormula>
|
|
|
10876 C36H74N2+2
|
|
|
10877
|
|
|
10878 > <MolecularWeight>
|
|
|
10879 534.99
|
|
|
10880
|
|
|
10881 > <ExactMass>
|
|
|
10882 534.5852
|
|
|
10883
|
|
|
10884 > <HeavyAtoms>
|
|
|
10885 38
|
|
|
10886
|
|
|
10887 > <Rings>
|
|
|
10888 2
|
|
|
10889
|
|
|
10890 > <AromaticRings>
|
|
|
10891 0
|
|
|
10892
|
|
|
10893 > <MolecularVolume>
|
|
|
10894 631.28
|
|
|
10895
|
|
|
10896 > <RotatableBonds>
|
|
|
10897 15
|
|
|
10898
|
|
|
10899 > <HydrogenBondDonors>
|
|
|
10900 0
|
|
|
10901
|
|
|
10902 > <HydrogenBondAcceptors>
|
|
|
10903 2
|
|
|
10904
|
|
|
10905 > <SLogP>
|
|
|
10906 11.10
|
|
|
10907
|
|
|
10908 > <SMR>
|
|
|
10909 172.39
|
|
|
10910
|
|
|
10911 > <TPSA>
|
|
|
10912 0.00
|
|
|
10913
|
|
|
10914 > <Fsp3Carbons>
|
|
|
10915 1.00
|
|
|
10916
|
|
|
10917 > <Sp3Carbons>
|
|
|
10918 36
|
|
|
10919
|
|
|
10920 > <MolecularComplexity>
|
|
|
10921 34
|
|
|
10922
|
|
|
10923 > <PathLengthFingerprints>
|
|
|
10924 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;29;NumericalValues;IDsAndValuesString;C N CC CN CCC CCN CNC CCCC CCCN CCNC CCCCC CCCCN CCCNC CCNCC CCCCCC CCCCCN CCCCNC CCCNCC CCCCCCC CCCCCCN CCCCCNC CCCCNCC CCCNCCC CCCCCCCC CCCCCCCN CCCCCCNC CCCCCNCC CCCCNCCC NCCCCCCN;36 2 31 8 40 6 12 45 4 18 50 4 12 4 37 6 12 6 32 12 18 6 2 24 4 36 8 4 1
|
|
|
10925
|
|
|
10926 $$$$
|
|
|
10927 Ximelagatran
|
|
|
10928 NPC 12051113412D
|
|
|
10929
|
|
|
10930 36 38 0 0 1 0 999 V2000
|
|
|
10931 -5.9062 1.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10932 -5.1918 2.1938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10933 -6.6207 2.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10934 -4.4773 1.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10935 -3.7628 2.1938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
10936 -4.4773 0.9563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10937 -2.9378 3.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10938 -3.7628 3.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10939 -2.9378 2.1938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10940 -2.2250 1.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10941 -1.5089 2.1881 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
10942 -0.7961 1.7728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10943 -0.0800 2.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10944 0.6329 1.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10945 1.3490 2.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10946 2.0618 1.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10947 2.7779 2.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10948 -2.2283 0.9534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10949 0.6296 0.9421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10950 -1.0616 2.8813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
10951 -1.9062 2.9111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10952 0.1318 3.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10953 -0.3221 4.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10954 -1.1457 4.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10955 -1.5154 3.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10956 -0.2380 2.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10957 -8.0673 2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10958 -8.0493 2.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10959 -7.3261 1.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10960 -6.6387 3.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10961 -7.3619 3.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10962 -8.7905 3.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10963 -8.8085 4.2092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10964 -9.4959 2.9565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10965 -9.5317 4.6061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10966 -3.7628 1.3688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10967 1 2 1 0 0 0 0
|
|
|
10968 1 3 1 0 0 0 0
|
|
|
10969 2 4 1 0 0 0 0
|
|
|
10970 4 5 1 6 0 0 0
|
|
|
10971 4 6 2 0 0 0 0
|
|
|
10972 8 5 1 0 0 0 0
|
|
|
10973 5 9 1 0 0 0 0
|
|
|
10974 7 8 1 0 0 0 0
|
|
|
10975 9 7 1 0 0 0 0
|
|
|
10976 9 10 1 0 0 0 0
|
|
|
10977 10 11 1 0 0 0 0
|
|
|
10978 11 12 1 0 0 0 0
|
|
|
10979 12 13 1 0 0 0 0
|
|
|
10980 13 14 1 0 0 0 0
|
|
|
10981 14 15 1 0 0 0 0
|
|
|
10982 15 16 1 0 0 0 0
|
|
|
10983 16 17 1 0 0 0 0
|
|
|
10984 10 18 2 0 0 0 0
|
|
|
10985 14 19 2 0 0 0 0
|
|
|
10986 11 20 1 1 0 0 0
|
|
|
10987 11 21 1 6 0 0 0
|
|
|
10988 25 20 1 0 0 0 0
|
|
|
10989 20 26 1 0 0 0 0
|
|
|
10990 22 23 1 0 0 0 0
|
|
|
10991 23 24 1 0 0 0 0
|
|
|
10992 24 25 1 0 0 0 0
|
|
|
10993 26 22 1 0 0 0 0
|
|
|
10994 29 3 1 0 0 0 0
|
|
|
10995 3 30 2 0 0 0 0
|
|
|
10996 27 28 1 0 0 0 0
|
|
|
10997 28 29 2 0 0 0 0
|
|
|
10998 30 31 1 0 0 0 0
|
|
|
10999 27 31 2 0 0 0 0
|
|
|
11000 27 32 1 0 0 0 0
|
|
|
11001 32 33 2 0 0 0 0
|
|
|
11002 32 34 1 0 0 0 0
|
|
|
11003 33 35 1 0 0 0 0
|
|
|
11004 5 36 1 1 0 0 0
|
|
|
11005 M END
|
|
|
11006 > <Name>
|
|
|
11007 Ximelagatran
|
|
|
11008
|
|
|
11009 > <MolecularFormula>
|
|
|
11010 C24H35N5O5
|
|
|
11011
|
|
|
11012 > <MolecularWeight>
|
|
|
11013 473.57
|
|
|
11014
|
|
|
11015 > <ExactMass>
|
|
|
11016 473.2638
|
|
|
11017
|
|
|
11018 > <HeavyAtoms>
|
|
|
11019 34
|
|
|
11020
|
|
|
11021 > <Rings>
|
|
|
11022 3
|
|
|
11023
|
|
|
11024 > <AromaticRings>
|
|
|
11025 1
|
|
|
11026
|
|
|
11027 > <MolecularVolume>
|
|
|
11028 456.25
|
|
|
11029
|
|
|
11030 > <RotatableBonds>
|
|
|
11031 11
|
|
|
11032
|
|
|
11033 > <HydrogenBondDonors>
|
|
|
11034 4
|
|
|
11035
|
|
|
11036 > <HydrogenBondAcceptors>
|
|
|
11037 10
|
|
|
11038
|
|
|
11039 > <SLogP>
|
|
|
11040 2.70
|
|
|
11041
|
|
|
11042 > <SMR>
|
|
|
11043 128.27
|
|
|
11044
|
|
|
11045 > <TPSA>
|
|
|
11046 146.35
|
|
|
11047
|
|
|
11048 > <Fsp3Carbons>
|
|
|
11049 0.58
|
|
|
11050
|
|
|
11051 > <Sp3Carbons>
|
|
|
11052 14
|
|
|
11053
|
|
|
11054 > <MolecularComplexity>
|
|
|
11055 71
|
|
|
11056
|
|
|
11057 > <PathLengthFingerprints>
|
|
|
11058 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;161;NumericalValues;IDsAndValuesString;C N O C:C C=N C=O CC CN CO NO C:C:C C:CC C=NO CC=N CC=O CCC CCN CCO CNC COC N=CN NC=O O=CO C:C:C:C C:C:CC C:CC=N C:CCN CC=NO CCC=O CCCC CCCN CCNC CCOC CNC=O COC=O NC=NO NCC=O NCCN NCCO C:C:C:C:C C:C:C:CC C:C:CC=N C:C:CCN C:CC=NO C:CCNC CCCC=O CCCCC CCCCN CCCNC CCNC=O CCNCC CCOC=O CCOCC CNCC=O CNCCN CNCCO COCCN C:C:C:C:C:C C:C:C:C:CC C:C:C:CC=N C:C:C:CCN C:C:CC=NO C:C:CCNC C:CCNC=O C:CCNCC CC:C:C:CC CCCCC=O CCCCCC CCCCCN CCCCNC CCCNC=O CCCNCC CCNCC=O CCNCCN CCNCCO CCOCCN CNCCCN CNCCNC CNCCOC NCCCC=O NCCCCN NCCNC=O O=CCNC=O C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:CC=N C:C:C:C:CCN C:C:C:CC=NO C:C:C:CCNC C:C:CCNC=O C:C:CCNCC C:CCNCCC C:CCNCCN CC:C:C:CC=N CC:C:C:CCN CCCCCC=O CCCCCCC CCCCCCN CCCCCNC CCCCNC=O CCCCNCC CCCNCC=O CCCNCCC CCCNCCN CCCNCCO CCNCCCN CCNCCNC CCNCCOC CCOCCNC CNCCCC=O CNCCCCN CNCCNC=O NCCCCNC NCCNCC=O NCCNCCN NCCNCCO O=CCCCNC O=CCNCC=O O=CCNCCO O=CNCCCN C:C:C:C:C:CC=N C:C:C:C:C:CCN C:C:C:C:CC=NO C:C:C:C:CCNC C:C:C:CCNC=O C:C:C:CCNCC C:C:CCNCCC C:C:CCNCCN C:CCNCCCC C:CCNCCNC CC:C:C:C:C:C:C CC:C:C:CC=NO CC:C:C:CCNC CCCCCCC=O CCCCCCCC CCCCCCCN CCCCCCNC CCCCCNCC CCCCNCC=O CCCCNCCC CCCCNCCN CCCCNCCO CCCNCCCN CCCNCCNC CCCNCCOC CCNCCCC=O CCNCCCCN CCNCCNC=O CCNCCNCC CCNCCOCC CNCCCCNC CNCCNCC=O CNCCNCCN CNCCNCCO COCCNCC=O COCCNCCN N=CC:C:C:CCN NCC:C:C:CCN NCCCCNC=O NCCNCCCN O=CCCCNC=O;24 5 5 6 1 3 15 8 2 1 6 4 1 1 3 11 10 2 5 1 1 2 1 6 4 2 4 1 2 11 5 11 2 3 1 1 3 2 1 6 4 2 4 2 2 3 10 6 7 4 6 1 1 4 6 1 1 1 4 2 4 2 2 2 2 2 2 5 4 9 1 7 4 6 2 1 1 4 1 1 1 1 1 1 2 2 4 2 2 2 2 2 2 2 4 2 4 4 6 1 10 3 1 2 2 1 8 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 2 2 2 2 2 3 6 8 4 3 3 2 1 2 2 1 2 1 4 2 2 3 2 2 1 1 2 2 1 1 1
|
|
|
11059
|
|
|
11060 $$$$
|
|
|
11061 Loranil
|
|
|
11062 NPC 12051113412D
|
|
|
11063
|
|
|
11064 27 29 0 0 0 0 999 V2000
|
|
|
11065 2.9637 -1.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11066 2.2493 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11067 1.5348 -1.8639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11068 0.8203 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11069 0.8203 -0.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11070 0.1058 -0.2139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11071 0.1058 0.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11072 0.8203 1.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11073 0.8203 1.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11074 0.1058 2.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11075 0.1058 3.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11076 -0.6086 1.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11077 -1.3231 2.2611 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11078 -2.0376 1.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11079 -2.7520 2.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11080 -3.4665 1.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11081 -3.4665 1.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11082 -2.7520 0.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11083 -2.0376 1.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11084 -1.3231 0.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11085 -1.3231 -0.2139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11086 -0.6086 1.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11087 1.5348 -2.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11088 2.2493 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11089 2.6618 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11090 1.8368 -3.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11091 2.9637 -3.5139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11092 1 2 1 0 0 0 0
|
|
|
11093 2 3 1 0 0 0 0
|
|
|
11094 3 4 1 0 0 0 0
|
|
|
11095 4 5 1 0 0 0 0
|
|
|
11096 5 6 1 0 0 0 0
|
|
|
11097 6 7 1 0 0 0 0
|
|
|
11098 7 8 2 0 0 0 0
|
|
|
11099 8 9 1 0 0 0 0
|
|
|
11100 9 10 2 0 0 0 0
|
|
|
11101 10 11 1 0 0 0 0
|
|
|
11102 10 12 1 0 0 0 0
|
|
|
11103 12 13 1 0 0 0 0
|
|
|
11104 13 14 1 0 0 0 0
|
|
|
11105 14 15 1 0 0 0 0
|
|
|
11106 15 16 2 0 0 0 0
|
|
|
11107 16 17 1 0 0 0 0
|
|
|
11108 17 18 2 0 0 0 0
|
|
|
11109 18 19 1 0 0 0 0
|
|
|
11110 14 19 2 0 0 0 0
|
|
|
11111 19 20 1 0 0 0 0
|
|
|
11112 20 21 2 0 0 0 0
|
|
|
11113 20 22 1 0 0 0 0
|
|
|
11114 7 22 1 0 0 0 0
|
|
|
11115 12 22 2 0 0 0 0
|
|
|
11116 3 23 1 0 0 0 0
|
|
|
11117 23 24 1 0 0 0 0
|
|
|
11118 24 25 1 0 0 0 0
|
|
|
11119 24 26 1 0 0 0 0
|
|
|
11120 24 27 1 0 0 0 0
|
|
|
11121 M END
|
|
|
11122 > <Name>
|
|
|
11123 Loranil
|
|
|
11124
|
|
|
11125 > <MolecularFormula>
|
|
|
11126 C22H28N2O2S
|
|
|
11127
|
|
|
11128 > <MolecularWeight>
|
|
|
11129 384.53
|
|
|
11130
|
|
|
11131 > <ExactMass>
|
|
|
11132 384.1871
|
|
|
11133
|
|
|
11134 > <HeavyAtoms>
|
|
|
11135 27
|
|
|
11136
|
|
|
11137 > <Rings>
|
|
|
11138 3
|
|
|
11139
|
|
|
11140 > <AromaticRings>
|
|
|
11141 3
|
|
|
11142
|
|
|
11143 > <MolecularVolume>
|
|
|
11144 358.99
|
|
|
11145
|
|
|
11146 > <RotatableBonds>
|
|
|
11147 7
|
|
|
11148
|
|
|
11149 > <HydrogenBondDonors>
|
|
|
11150 2
|
|
|
11151
|
|
|
11152 > <HydrogenBondAcceptors>
|
|
|
11153 4
|
|
|
11154
|
|
|
11155 > <SLogP>
|
|
|
11156 6.55
|
|
|
11157
|
|
|
11158 > <SMR>
|
|
|
11159 119.82
|
|
|
11160
|
|
|
11161 > <TPSA>
|
|
|
11162 52.57
|
|
|
11163
|
|
|
11164 > <Fsp3Carbons>
|
|
|
11165 0.41
|
|
|
11166
|
|
|
11167 > <Sp3Carbons>
|
|
|
11168 9
|
|
|
11169
|
|
|
11170 > <MolecularComplexity>
|
|
|
11171 70
|
|
|
11172
|
|
|
11173 > <PathLengthFingerprints>
|
|
|
11174 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;125;NumericalValues;IDsAndValuesString;C N O S C:C C:S C=O CC CN CO C:C:C C:C:S C:C=O C:CC C:CN C:S:C CCC CCN CCO CNC C:C:C:C C:C:C:S C:C:C=O C:C:CC C:C:CN C:C:S:C C:CNC CC:C:S CCCN CCNC NCCN NCCO C:C:C:C:C C:C:C:C:S C:C:C:C=O C:C:C:CC C:C:C:CN C:C:C:S:C C:C:CNC C:C:S:C:C C:CNCC C:S:C:CC CCCNC CCNCC CNCCN CNCCO NC:C:C:S NC:C:C=O O=C:C:C:S C:C:C:C:C:C C:C:C:C:C:S C:C:C:C:C=O C:C:C:C:CC C:C:C:C:CN C:C:C:C:S:C C:C:C:CNC C:C:C:S:C:C C:C:CNCC C:C:S:C:CC C:CNCCN C:S:C:C:C=O C:S:C:C:CN CC:C:C:C=O CC:C:C:CN CCCNCC CCNCCN CCNCCO CNC:C:C:S CNC:C:C=O CNCCNC C:C:C:C:C:C:C C:C:C:C:C:C:S C:C:C:C:C:C=O C:C:C:C:C:CC C:C:C:C:C:CN C:C:C:C:C:S:C C:C:C:C:CNC C:C:C:C:S:C:C C:C:C:CNCC C:C:C:S:C:C:C C:C:C:S:C:CC C:C:CNCCN C:C:S:C:C:C=O C:C:S:C:C:CN C:CNCCNC C:S:C:C:CNC CC:C:C:CNC CCCNCCN CCNC:C:C:S CCNC:C:C=O CCNCCNC NC:C:C:C:C:S NCCNCCO C:C:C:C:C:C:C:C C:C:C:C:C:C:C:S C:C:C:C:C:C:C=O C:C:C:C:C:C:CC C:C:C:C:C:C:CN C:C:C:C:C:C:S:C C:C:C:C:C:CNC C:C:C:C:C:S:C:C C:C:C:C:CNCC C:C:C:C:S:C:C:C C:C:C:C:S:C:CC C:C:C:CNCCN C:C:C:S:C:C:C=O C:C:C:S:C:C:CN C:C:CNCCNC C:C:S:C:C:CNC C:CNCCNCC C:S:C:C:C:C:CN C:S:C:C:CNCC CC:C:C:C:C:C:C CC:C:C:C:C:C:S CC:C:C:C:C:C=O CC:C:C:CNCC CC:C:S:C:C:C=O CCCNCCNC CNC:C:C:C:C:S CNCCNCCO NC:C:C:C:C:C:C NCCNC:C:C:S NCCNC:C:C=O O=C:C:C:S:C:C:C S:C:C:C:C:C:C:C;22 2 2 1 14 2 1 6 5 1 17 4 2 2 2 1 3 4 3 4 20 6 4 2 3 4 2 1 2 7 1 1 24 6 4 3 3 6 3 4 2 1 4 3 3 2 1 1 2 18 7 4 3 4 4 3 10 3 2 2 2 1 1 2 4 2 2 1 1 2 20 6 4 4 3 6 4 8 3 7 3 3 3 2 4 1 2 2 1 1 2 2 1 20 4 2 3 3 5 3 12 4 11 2 3 4 3 6 2 4 1 1 1 2 1 2 1 2 2 1 1 1 1 1 4
|
|
|
11175
|
|
|
11176 $$$$
|
|
|
11177 Ponfibrate
|
|
|
11178 NPC 12051113412D
|
|
|
11179
|
|
|
11180 24 26 0 0 0 0 999 V2000
|
|
|
11181 2.4595 -0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11182 2.4600 0.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11183 1.7453 0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11184 1.0310 0.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11185 1.0310 -0.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11186 1.7447 -0.7918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11187 3.1470 -0.8344 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11188 0.4482 1.0282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11189 0.4491 -0.9628 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
11190 -0.9612 0.4451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11191 -0.3784 1.0286 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
11192 -0.3474 1.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11193 0.3705 2.2636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11194 -1.0997 2.1892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11195 -1.8961 1.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11196 -2.6159 2.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11197 -0.3761 -0.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11198 -0.9603 -0.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11199 -1.7567 -0.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11200 -1.9698 -1.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11201 -1.3861 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11202 -0.5893 -1.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11203 -1.3424 -2.7976 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11204 0.7931 -1.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11205 8 11 1 0 0 0 0
|
|
|
11206 5 6 2 0 0 0 0
|
|
|
11207 11 12 1 6 0 0 0
|
|
|
11208 6 1 1 0 0 0 0
|
|
|
11209 12 13 2 0 0 0 0
|
|
|
11210 1 2 2 0 0 0 0
|
|
|
11211 12 14 1 0 0 0 0
|
|
|
11212 1 7 1 0 0 0 0
|
|
|
11213 14 15 1 0 0 0 0
|
|
|
11214 3 4 2 0 0 0 0
|
|
|
11215 15 16 1 0 0 0 0
|
|
|
11216 4 8 1 0 0 0 0
|
|
|
11217 17 18 2 0 0 0 0
|
|
|
11218 5 9 1 0 0 0 0
|
|
|
11219 18 19 1 0 0 0 0
|
|
|
11220 9 17 1 0 0 0 0
|
|
|
11221 19 20 2 0 0 0 0
|
|
|
11222 4 5 1 0 0 0 0
|
|
|
11223 20 21 1 0 0 0 0
|
|
|
11224 18 10 1 0 0 0 0
|
|
|
11225 21 22 2 0 0 0 0
|
|
|
11226 22 17 1 0 0 0 0
|
|
|
11227 2 3 1 0 0 0 0
|
|
|
11228 21 23 1 0 0 0 0
|
|
|
11229 10 11 1 0 0 0 0
|
|
|
11230 9 24 1 1 0 0 0
|
|
|
11231 M END
|
|
|
11232 > <Name>
|
|
|
11233 Ponfibrate
|
|
|
11234
|
|
|
11235 > <MolecularFormula>
|
|
|
11236 C18H16Cl2O4
|
|
|
11237
|
|
|
11238 > <MolecularWeight>
|
|
|
11239 367.22
|
|
|
11240
|
|
|
11241 > <ExactMass>
|
|
|
11242 366.0426
|
|
|
11243
|
|
|
11244 > <HeavyAtoms>
|
|
|
11245 24
|
|
|
11246
|
|
|
11247 > <Rings>
|
|
|
11248 3
|
|
|
11249
|
|
|
11250 > <AromaticRings>
|
|
|
11251 2
|
|
|
11252
|
|
|
11253 > <MolecularVolume>
|
|
|
11254 308.18
|
|
|
11255
|
|
|
11256 > <RotatableBonds>
|
|
|
11257 3
|
|
|
11258
|
|
|
11259 > <HydrogenBondDonors>
|
|
|
11260 0
|
|
|
11261
|
|
|
11262 > <HydrogenBondAcceptors>
|
|
|
11263 4
|
|
|
11264
|
|
|
11265 > <SLogP>
|
|
|
11266 5.38
|
|
|
11267
|
|
|
11268 > <SMR>
|
|
|
11269 93.10
|
|
|
11270
|
|
|
11271 > <TPSA>
|
|
|
11272 48.90
|
|
|
11273
|
|
|
11274 > <Fsp3Carbons>
|
|
|
11275 0.28
|
|
|
11276
|
|
|
11277 > <Sp3Carbons>
|
|
|
11278 5
|
|
|
11279
|
|
|
11280 > <MolecularComplexity>
|
|
|
11281 45
|
|
|
11282
|
|
|
11283 > <PathLengthFingerprints>
|
|
|
11284 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;124;NumericalValues;IDsAndValuesString;C Cl O C:C C=O CC CCl CO C:C:C C:CC C:CCl C:CO CC=O CCC CCO COC O=CO OCO C:C:C:C C:C:CC C:C:CCl C:C:CO C:CCC C:COC CC:CO CCOC COC=O COCO O=CCO OCCO C:C:C:C:C C:C:C:CC C:C:C:CCl C:C:C:CO C:C:CCC C:C:COC C:CCC:C C:COCC C:COCO CC:C:CCl CC:COC CCC:CO CCOC=O CCOCC COCC=O COCCO COCOC C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CCl C:C:C:C:CO C:C:C:CCC C:C:C:COC C:C:CCC:C C:C:COCC C:C:COCO C:CCC:CO C:COCC=O C:COCCO C:COCOC CC:COCC CC:COCO CCC:C:CCl CCC:COC CCOCCO COCCOC ClC:C:C:CO C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CCl C:C:C:C:C:CO C:C:C:C:CCC C:C:C:C:COC C:C:C:CCC:C C:C:C:COCC C:C:C:COCO C:C:CCC:C:C C:C:CCC:CO C:C:COCC=O C:C:COCCO C:C:COCOC C:CCC:C:CCl C:CCC:COC C:COCCOC C:COCOC:C CC:C:C:C:CCl CC:COCC=O CC:COCCO CC:COCOC CCC:COCC CCC:COCO CCOCCOC COC:C:C:CCl OC:CCC:CO C:C:C:C:C:CCC C:C:C:C:C:COC C:C:C:C:CCC:C C:C:C:C:COCC C:C:C:C:COCO C:C:C:CCC:C:C C:C:C:CCC:CO C:C:C:COCC=O C:C:C:COCCO C:C:C:COCOC C:C:CCC:C:CCl C:C:CCC:COC C:C:COCCOC C:C:COCOC:C C:CCC:COCC C:CCC:COCO C:COCCOCC C:COCOC:CC CC:C:C:C:C:C:C CC:C:C:C:C:CO CC:COCCOC CCC:C:C:C:CCl CCC:COCC=O CCC:COCCO CCC:COCOC CCOC:C:C:CCl ClC:C:C:C:C:C:C ClC:C:C:COCO ClC:C:CCC:CO OC:C:C:C:C:C:C;18 2 4 12 1 5 2 6 12 4 4 4 1 3 4 3 1 1 12 4 4 4 8 4 2 4 1 2 2 2 12 4 4 4 8 4 4 4 4 2 2 4 1 1 2 4 1 2 4 4 4 8 4 8 4 4 4 4 4 4 2 2 4 4 2 2 4 2 2 2 2 8 4 8 4 4 4 4 4 4 4 4 4 4 4 2 2 2 2 4 4 2 4 1 4 2 8 4 4 8 4 4 4 4 4 4 4 8 4 3 4 2 2 2 2 4 4 4 2 4 2 4 2 2
|
|
|
11285
|
|
|
11286 $$$$
|
|
|
11287 Ingliforib
|
|
|
11288 NPC 12051113412D
|
|
|
11289
|
|
|
11290 34 37 0 0 0 0 999 V2000
|
|
|
11291 2.3314 -8.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11292 1.5762 -8.4045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11293 2.2416 -9.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11294 1.4361 -9.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11295 1.0245 -9.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11296 1.0222 -10.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11297 0.1990 -9.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11298 0.1967 -10.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11299 -0.2148 -9.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11300 -0.2148 -11.1584 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11301 3.0468 -8.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11302 3.7603 -8.7440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11303 3.0486 -7.5049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11304 4.4757 -8.3331 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
11305 5.1893 -8.7472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
11306 4.0642 -7.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11307 4.4776 -6.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11308 4.6627 -5.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11309 4.1611 -6.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11310 5.2956 -7.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11311 5.7972 -6.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11312 5.4807 -5.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11313 5.9047 -8.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11314 5.9065 -7.5113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11315 6.6182 -8.7503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11316 4.8882 -7.6186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11317 7.3370 -8.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11318 6.7813 -9.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11319 7.6008 -9.6538 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
11320 7.9442 -8.9037 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
11321 8.0058 -10.3726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11322 8.7530 -8.7407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11323 4.7768 -9.4616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11324 5.6018 -9.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11325 2 1 1 0 0 0 0
|
|
|
11326 3 1 2 0 0 0 0
|
|
|
11327 4 3 1 0 0 0 0
|
|
|
11328 5 2 1 0 0 0 0
|
|
|
11329 6 4 1 0 0 0 0
|
|
|
11330 7 5 1 0 0 0 0
|
|
|
11331 8 6 2 0 0 0 0
|
|
|
11332 9 7 2 0 0 0 0
|
|
|
11333 10 8 1 0 0 0 0
|
|
|
11334 5 4 2 0 0 0 0
|
|
|
11335 9 8 1 0 0 0 0
|
|
|
11336 1 11 1 0 0 0 0
|
|
|
11337 11 12 1 0 0 0 0
|
|
|
11338 11 13 2 0 0 0 0
|
|
|
11339 12 14 1 0 0 0 0
|
|
|
11340 14 15 1 0 0 0 0
|
|
|
11341 14 16 1 1 0 0 0
|
|
|
11342 16 17 1 0 0 0 0
|
|
|
11343 19 17 1 0 0 0 0
|
|
|
11344 17 20 2 0 0 0 0
|
|
|
11345 18 19 2 0 0 0 0
|
|
|
11346 20 21 1 0 0 0 0
|
|
|
11347 21 22 2 0 0 0 0
|
|
|
11348 18 22 1 0 0 0 0
|
|
|
11349 15 23 1 0 0 0 0
|
|
|
11350 23 24 2 0 0 0 0
|
|
|
11351 23 25 1 0 0 0 0
|
|
|
11352 14 26 1 6 0 0 0
|
|
|
11353 27 25 1 0 0 0 0
|
|
|
11354 25 28 1 0 0 0 0
|
|
|
11355 28 29 1 0 0 0 0
|
|
|
11356 29 30 1 0 0 0 0
|
|
|
11357 27 30 1 0 0 0 0
|
|
|
11358 29 31 1 1 0 0 0
|
|
|
11359 30 32 1 1 0 0 0
|
|
|
11360 15 33 1 1 0 0 0
|
|
|
11361 15 34 1 6 0 0 0
|
|
|
11362 M END
|
|
|
11363 > <Name>
|
|
|
11364 Ingliforib
|
|
|
11365
|
|
|
11366 > <MolecularFormula>
|
|
|
11367 C23H24ClN3O5
|
|
|
11368
|
|
|
11369 > <MolecularWeight>
|
|
|
11370 457.91
|
|
|
11371
|
|
|
11372 > <ExactMass>
|
|
|
11373 457.1404
|
|
|
11374
|
|
|
11375 > <HeavyAtoms>
|
|
|
11376 32
|
|
|
11377
|
|
|
11378 > <Rings>
|
|
|
11379 4
|
|
|
11380
|
|
|
11381 > <AromaticRings>
|
|
|
11382 3
|
|
|
11383
|
|
|
11384 > <MolecularVolume>
|
|
|
11385 392.72
|
|
|
11386
|
|
|
11387 > <RotatableBonds>
|
|
|
11388 6
|
|
|
11389
|
|
|
11390 > <HydrogenBondDonors>
|
|
|
11391 5
|
|
|
11392
|
|
|
11393 > <HydrogenBondAcceptors>
|
|
|
11394 8
|
|
|
11395
|
|
|
11396 > <SLogP>
|
|
|
11397 2.65
|
|
|
11398
|
|
|
11399 > <SMR>
|
|
|
11400 122.27
|
|
|
11401
|
|
|
11402 > <TPSA>
|
|
|
11403 125.89
|
|
|
11404
|
|
|
11405 > <Fsp3Carbons>
|
|
|
11406 0.30
|
|
|
11407
|
|
|
11408 > <Sp3Carbons>
|
|
|
11409 7
|
|
|
11410
|
|
|
11411 > <MolecularComplexity>
|
|
|
11412 65
|
|
|
11413
|
|
|
11414 > <PathLengthFingerprints>
|
|
|
11415 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;211;NumericalValues;IDsAndValuesString;C Cl N O C:C C:N C=O CC CCl CN CO C:C:C C:C:N C:CC C:CCl C:N:C CC:N CC=O CCC CCN CCO CNC NC=O C:C:C:C C:C:C:N C:C:CC C:C:CCl C:C:N:C C:CC=O C:CCC C:CCN C:N:CC CCC=O CCCC CCCN CCCO CCNC CNC=O N:CC=O N:CCN NCCO O=CCO OCCO C:C:C:C:C C:C:C:C:N C:C:C:CC C:C:C:CCl C:C:C:N:C C:C:CC=O C:C:CCC C:C:CCN C:C:N:C:C C:C:N:CC C:CCCC C:CCCN C:CCNC C:N:CC=O C:N:CCN CCCC=O CCCCC CCCCN CCCCO CCCNC CCNC=O CCNCC CNCC:N CNCCO NCCC=O NCCCN NCCCO C:C:C:C:C:C C:C:C:C:C:N C:C:C:C:CC C:C:C:C:CCl C:C:C:C:N:C C:C:C:CC=O C:C:C:CCC C:C:C:CCN C:C:C:N:C:C C:C:C:N:CC C:C:CCCC C:C:CCCN C:C:CCNC C:C:N:CC=O C:C:N:CCN C:CCCCC C:CCCCO C:CCCNC C:CCNCC C:N:CCNC CC:C:C:C:N CCCCC=O CCCCCN CCCCNC CCCNC=O CCCNCC CCNCC:N CCNCCO CNCCC=O CNCCCN CNCCCO ClC:C:C:C:N O=CNCCO C:C:C:C:C:C:C C:C:C:C:C:C:N C:C:C:C:C:CC C:C:C:C:C:CCl C:C:C:C:C:N:C C:C:C:C:CC=O C:C:C:C:CCC C:C:C:C:CCN C:C:C:C:N:C:C C:C:C:C:N:CC C:C:C:CCCC C:C:C:CCCN C:C:C:CCNC C:C:C:N:CC=O C:C:C:N:CCN C:C:CCCCC C:C:CCCCO C:C:CCCNC C:C:CCNCC C:C:N:CCNC C:CCCCC=O C:CCCCCN C:CCCNC=O C:CCCNCC C:CCNCCC C:CCNCCO C:N:C:C:C:CCl C:N:CCNCC CC:C:C:C:CCl CC:C:C:C:N:C CCCCCNC CCCCNC=O CCCCNCC CCCNCC:N CCCNCCC CCCNCCO CCNCCC=O CCNCCCN CCNCCCO CNCCCCN CNCCCNC ClC:C:C:C:C:N N:C:C:C:CC=O N:C:C:C:CCN N:CCNCCO NCCCNC=O O=CCCNC=O O=CNCCCO OCCCNCC OCCNCCO C:C:C:C:C:C:C:C C:C:C:C:C:C:C:N C:C:C:C:C:C:CC C:C:C:C:C:C:CCl C:C:C:C:C:C:N:C C:C:C:C:C:CC=O C:C:C:C:C:CCC C:C:C:C:C:CCN C:C:C:C:C:N:C:C C:C:C:C:C:N:CC C:C:C:C:CCCC C:C:C:C:CCCN C:C:C:C:CCNC C:C:C:C:N:C:C:C C:C:C:C:N:CC=O C:C:C:C:N:CCN C:C:C:CCCCC C:C:C:CCCCO C:C:C:CCCNC C:C:C:CCNCC C:C:C:N:CCNC C:C:CCCCC=O C:C:CCCCCN C:C:CCCNC=O C:C:CCCNCC C:C:CCNCCC C:C:CCNCCO C:C:N:C:C:C:CCl C:C:N:CCNCC C:CCCCCNC C:CCCNCC:C C:CCCNCC:N C:CCNCCC=O C:CCNCCCN C:N:CCNCCC C:N:CCNCCO CC:C:C:C:C:C:C CC:N:C:C:C:CCl CCCCCNCC CCCCNCCC CCCCNCCO CCCNCCCN CCCNCCCO CCNCCCCN CCNCCCNC CNCC:C:C:C:N CNCCCNC=O ClC:C:C:C:C:C:C ClC:C:C:C:CC=O ClC:C:C:C:CCN N:C:C:C:C:C:C:C N:CCNCCC=O N:CCNCCCN NCC:C:C:C:N:C NCCCNCCO O=CC:C:C:C:N:C O=CNCCCCN OCCCNCCO;23 1 3 5 14 2 2 8 1 5 3 15 3 3 2 1 1 2 5 6 6 4 2 16 4 3 2 3 1 2 1 1 1 3 5 3 9 3 1 1 4 1 1 16 3 4 3 3 1 2 1 1 2 2 2 1 1 1 1 1 2 1 6 4 4 1 7 1 1 2 6 4 4 3 3 2 2 2 2 2 2 2 1 2 2 2 2 2 2 1 1 1 1 4 4 6 2 5 1 3 4 2 3 5 3 3 2 3 2 2 2 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 1 1 2 1 3 2 2 4 1 3 2 1 2 1 1 1 1 1 1 2 2 3 2 3 2 1 2 2 1 2 4 2 2 2 2 1 2 2 2 2 2 4 2 2 2 2 2 2 1 2 4 4 2 2 1 1 2 1 1 2 2 3 3 2 2 1 4 1 2 1 1 1 1 1 1 1 2 1 1 2
|
|
|
11416
|
|
|
11417 $$$$
|
|
|
11418 Amprenavir
|
|
|
11419 NPC 12051113412D
|
|
|
11420
|
|
|
11421 35 37 0 0 0 0 999 V2000
|
|
|
11422 3.8844 -6.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11423 3.8824 -6.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11424 4.5969 -7.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11425 5.3115 -6.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11426 5.3070 -6.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11427 4.5919 -5.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11428 -0.5042 -2.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11429 0.3208 -2.4459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
11430 0.5776 -1.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11431 -0.0917 -1.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11432 -0.7567 -1.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11433 1.0292 -2.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11434 1.7417 -2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11435 2.4542 -2.8542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11436 3.1667 -2.4417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
11437 3.8792 -2.8500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
11438 4.5917 -2.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11439 1.7399 -1.6208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11440 3.1649 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11441 3.8784 -1.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11442 4.5915 -1.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11443 5.3045 -1.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11444 5.3032 -0.3753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11445 4.5828 0.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11446 3.8726 -0.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11447 3.8810 -3.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11448 4.5964 -4.0859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11449 4.5982 -4.9109 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11450 5.3099 -3.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11451 6.0253 -4.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11452 6.7389 -3.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11453 3.7708 -4.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11454 5.4208 -4.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11455 6.0271 -4.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11456 4.5983 -8.2078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11457 4 5 1 0 0 0 0
|
|
|
11458 13 18 2 0 0 0 0
|
|
|
11459 2 3 1 0 0 0 0
|
|
|
11460 15 19 1 1 0 0 0
|
|
|
11461 8 9 1 0 0 0 0
|
|
|
11462 19 20 1 0 0 0 0
|
|
|
11463 9 10 1 0 0 0 0
|
|
|
11464 20 21 2 0 0 0 0
|
|
|
11465 10 11 1 0 0 0 0
|
|
|
11466 21 22 1 0 0 0 0
|
|
|
11467 11 7 1 0 0 0 0
|
|
|
11468 22 23 2 0 0 0 0
|
|
|
11469 5 6 2 0 0 0 0
|
|
|
11470 23 24 1 0 0 0 0
|
|
|
11471 8 12 1 1 0 0 0
|
|
|
11472 24 25 2 0 0 0 0
|
|
|
11473 25 20 1 0 0 0 0
|
|
|
11474 6 1 1 0 0 0 0
|
|
|
11475 16 26 1 0 0 0 0
|
|
|
11476 12 13 1 0 0 0 0
|
|
|
11477 26 27 1 0 0 0 0
|
|
|
11478 7 8 1 0 0 0 0
|
|
|
11479 27 28 1 0 0 0 0
|
|
|
11480 13 14 1 0 0 0 0
|
|
|
11481 27 29 1 0 0 0 0
|
|
|
11482 1 2 2 0 0 0 0
|
|
|
11483 29 30 1 0 0 0 0
|
|
|
11484 14 15 1 0 0 0 0
|
|
|
11485 30 31 1 0 0 0 0
|
|
|
11486 3 4 2 0 0 0 0
|
|
|
11487 28 32 2 0 0 0 0
|
|
|
11488 15 16 1 0 0 0 0
|
|
|
11489 28 33 2 0 0 0 0
|
|
|
11490 28 6 1 0 0 0 0
|
|
|
11491 30 34 1 0 0 0 0
|
|
|
11492 16 17 1 6 0 0 0
|
|
|
11493 3 35 1 0 0 0 0
|
|
|
11494 M END
|
|
|
11495 > <Name>
|
|
|
11496 Amprenavir
|
|
|
11497
|
|
|
11498 > <MolecularFormula>
|
|
|
11499 C25H35N3O6S
|
|
|
11500
|
|
|
11501 > <MolecularWeight>
|
|
|
11502 505.63
|
|
|
11503
|
|
|
11504 > <ExactMass>
|
|
|
11505 505.2247
|
|
|
11506
|
|
|
11507 > <HeavyAtoms>
|
|
|
11508 35
|
|
|
11509
|
|
|
11510 > <Rings>
|
|
|
11511 3
|
|
|
11512
|
|
|
11513 > <AromaticRings>
|
|
|
11514 2
|
|
|
11515
|
|
|
11516 > <MolecularVolume>
|
|
|
11517 467.95
|
|
|
11518
|
|
|
11519 > <RotatableBonds>
|
|
|
11520 12
|
|
|
11521
|
|
|
11522 > <HydrogenBondDonors>
|
|
|
11523 3
|
|
|
11524
|
|
|
11525 > <HydrogenBondAcceptors>
|
|
|
11526 9
|
|
|
11527
|
|
|
11528 > <SLogP>
|
|
|
11529 5.48
|
|
|
11530
|
|
|
11531 > <SMR>
|
|
|
11532 136.77
|
|
|
11533
|
|
|
11534 > <TPSA>
|
|
|
11535 133.26
|
|
|
11536
|
|
|
11537 > <Fsp3Carbons>
|
|
|
11538 0.48
|
|
|
11539
|
|
|
11540 > <Sp3Carbons>
|
|
|
11541 12
|
|
|
11542
|
|
|
11543 > <MolecularComplexity>
|
|
|
11544 89
|
|
|
11545
|
|
|
11546 > <PathLengthFingerprints>
|
|
|
11547 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;211;NumericalValues;IDsAndValuesString;C N O S C:C C=O CC CN CO CS NS O=S C:C:C C:CC C:CN C:CS CCC CCN CCO CNC CNS COC CS=O CSN NC=O NCO NS=O O=CO O=S=O C:C:C:C C:C:CC C:C:CN C:C:CS C:CCC C:CS=O C:CSN CCCC CCCN CCCO CCNC CCNS CCOC CNC=O CNCO CNS=O CNSC COC=O COCN NCCO OCCO C:C:C:C:C C:C:C:CC C:C:C:CN C:C:C:CS C:C:CCC C:C:CS=O C:C:CSN C:CCCC C:CCCN C:CSNC CCCCC CCCCN CCCCO CCCNC CCCNS CCCOC CCNC=O CCNCC CCNCO CCNS=O CCNSC CCOC=O CCOCN CNCCO CNCOC COCCO NCCCN OCCCO OCCNS C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CN C:C:C:C:CS C:C:C:CCC C:C:C:CS=O C:C:C:CSN C:C:CCCC C:C:CCCN C:C:CSNC C:CCCCC C:CCCCO C:CCCNC C:CSNCC CCCCCN CCCCNC CCCCNS CCCCOC CCCNC=O CCCNCC CCCNCO CCCNS=O CCCNSC CCCOC=O CCCOCN CCNCCO CCNCOC CCOCCO CCOCNC CNCCCN COCCCO COCCOC CSNCCO NC:C:C:CS NCCCNS NCOCCO O=CNCCO O=COCCO O=SNCCO OCCNCO C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CN C:C:C:C:C:CS C:C:C:C:CCC C:C:C:C:CS=O C:C:C:C:CSN C:C:C:CCCC C:C:C:CCCN C:C:C:CSNC C:C:CCCCC C:C:CCCCO C:C:CCCNC C:C:CSNCC C:CCCCCN C:CCCNC=O C:CCCNCO C:CSNCCC C:CSNCCO CCCCCNC CCCCCNS CCCCNCC CCCCNS=O CCCCNSC CCCNCCC CCCNCCO CCCNCOC CCCOCNC CCNCCCN CCNCOCC CCOCCOC CNCCCNC CNCCCNS CNCOCCO COCCOC=O COCCOCN COCNCCO CSNCCCN NC:C:C:CS=O NC:C:C:CSN NCCCNC=O NCCCNCO NCCCNS=O NCOCCCO O=COCCCO OCCCOCC C:C:C:C:C:CCC C:C:C:C:C:CS=O C:C:C:C:C:CSN C:C:C:C:CCCC C:C:C:C:CCCN C:C:C:C:CSNC C:C:C:CCCCC C:C:C:CCCCO C:C:C:CCCNC C:C:C:CSNCC C:C:CCCCCN C:C:CCCNC=O C:C:CCCNCO C:C:CSNCCC C:C:CSNCCO C:CCCCCNC C:CCCCCNS C:CCCNCOC C:CSNCCCC C:CSNCCCN CC:C:C:C:C:C:C CCCCCNCC CCCCCNS=O CCCCCNSC CCCCNCCC CCCNCCCN CCCNCOCC CCCOCNCC CCNCCCNC CCNCOCCO CCOCCOC=O CCOCCOCN CCOCNCCO CNCCCNC=O CNCCCNCO CNCCCNS=O CNCCCNSC CNCOCCCO CNCOCCOC CNSC:C:C:CN COCCCOCC COCNCCCN NC:C:C:C:C:C:C O=CNCCCNS OCNCCCNS SC:C:C:C:C:C:C;25 3 6 1 12 1 10 5 5 1 1 2 12 2 2 2 8 4 6 2 2 2 2 1 1 1 2 1 1 12 2 2 2 2 4 2 3 5 4 4 2 4 1 1 4 2 1 1 2 1 12 2 2 2 2 4 2 2 2 4 1 1 1 5 3 2 2 1 2 4 2 2 2 2 1 2 1 1 1 2 2 2 2 2 4 2 2 2 4 2 2 2 4 1 1 1 1 2 3 2 6 3 1 1 1 2 1 2 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 4 2 2 2 4 2 2 2 4 2 2 2 6 2 1 1 1 2 1 2 2 2 1 1 4 1 1 1 1 1 1 1 1 4 2 1 1 2 1 1 1 1 2 1 2 2 4 2 2 2 4 2 2 2 6 2 2 2 2 2 2 1 1 2 1 2 2 4 2 1 2 1 1 2 1 1 2 1 1 1 4 1 1 1 1 1 1
|
|
|
11548
|
|
|
11549 $$$$
|
|
|
11550 Taltirelin
|
|
|
11551 NPC 12051113412D
|
|
|
11552
|
|
|
11553 29 31 0 0 1 0 999 V2000
|
|
|
11554 -2.7500 -1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11555 -3.4645 -2.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11556 -3.4645 -2.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11557 -2.7500 -3.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11558 -2.0355 -2.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11559 -2.0355 -2.0562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
11560 -4.1789 -3.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11561 -2.7500 -4.1188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11562 -4.1789 -1.6437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11563 -1.3211 -1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11564 -1.3211 -0.8187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11565 -0.6066 -2.0562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11566 0.1079 -1.6438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
11567 0.1079 -0.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11568 0.8223 -2.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11569 0.8224 -0.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11570 0.8223 -2.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11571 1.5368 -1.6438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11572 0.1549 -3.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11573 0.4098 -4.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11574 1.2348 -4.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11575 1.4898 -3.3662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
11576 2.2744 -3.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11577 2.4459 -2.3043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11578 2.8875 -3.6633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11579 1.6054 0.6748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11580 0.8211 0.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11581 1.6074 -0.6600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11582 2.0913 0.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11583 1 2 1 0 0 0 0
|
|
|
11584 2 3 1 0 0 0 0
|
|
|
11585 3 4 1 0 0 0 0
|
|
|
11586 4 5 1 0 0 0 0
|
|
|
11587 5 6 1 0 0 0 0
|
|
|
11588 1 6 1 0 0 0 0
|
|
|
11589 3 7 1 0 0 0 0
|
|
|
11590 4 8 2 0 0 0 0
|
|
|
11591 2 9 2 0 0 0 0
|
|
|
11592 6 10 1 1 0 0 0
|
|
|
11593 10 11 2 0 0 0 0
|
|
|
11594 10 12 1 0 0 0 0
|
|
|
11595 12 13 1 0 0 0 0
|
|
|
11596 13 14 1 1 0 0 0
|
|
|
11597 13 15 1 0 0 0 0
|
|
|
11598 14 16 1 0 0 0 0
|
|
|
11599 15 17 1 0 0 0 0
|
|
|
11600 15 18 2 0 0 0 0
|
|
|
11601 17 19 1 0 0 0 0
|
|
|
11602 17 22 1 0 0 0 0
|
|
|
11603 19 20 1 0 0 0 0
|
|
|
11604 20 21 1 0 0 0 0
|
|
|
11605 21 22 1 0 0 0 0
|
|
|
11606 22 23 1 6 0 0 0
|
|
|
11607 23 24 2 0 0 0 0
|
|
|
11608 23 25 1 0 0 0 0
|
|
|
11609 27 16 2 0 0 0 0
|
|
|
11610 16 28 1 0 0 0 0
|
|
|
11611 26 27 1 0 0 0 0
|
|
|
11612 28 29 2 0 0 0 0
|
|
|
11613 26 29 1 0 0 0 0
|
|
|
11614 M END
|
|
|
11615 > <Name>
|
|
|
11616 Taltirelin
|
|
|
11617
|
|
|
11618 > <MolecularFormula>
|
|
|
11619 C17H23N7O5
|
|
|
11620
|
|
|
11621 > <MolecularWeight>
|
|
|
11622 405.41
|
|
|
11623
|
|
|
11624 > <ExactMass>
|
|
|
11625 405.1761
|
|
|
11626
|
|
|
11627 > <HeavyAtoms>
|
|
|
11628 29
|
|
|
11629
|
|
|
11630 > <Rings>
|
|
|
11631 3
|
|
|
11632
|
|
|
11633 > <AromaticRings>
|
|
|
11634 1
|
|
|
11635
|
|
|
11636 > <MolecularVolume>
|
|
|
11637 357.15
|
|
|
11638
|
|
|
11639 > <RotatableBonds>
|
|
|
11640 6
|
|
|
11641
|
|
|
11642 > <HydrogenBondDonors>
|
|
|
11643 4
|
|
|
11644
|
|
|
11645 > <HydrogenBondAcceptors>
|
|
|
11646 12
|
|
|
11647
|
|
|
11648 > <SLogP>
|
|
|
11649 -1.16
|
|
|
11650
|
|
|
11651 > <SMR>
|
|
|
11652 99.82
|
|
|
11653
|
|
|
11654 > <TPSA>
|
|
|
11655 170.59
|
|
|
11656
|
|
|
11657 > <Fsp3Carbons>
|
|
|
11658 0.53
|
|
|
11659
|
|
|
11660 > <Sp3Carbons>
|
|
|
11661 9
|
|
|
11662
|
|
|
11663 > <MolecularComplexity>
|
|
|
11664 67
|
|
|
11665
|
|
|
11666 > <PathLengthFingerprints>
|
|
|
11667 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;183;NumericalValues;IDsAndValuesString;C N O C:C C:N C=O CC CN C:C:N C:CC C:N:C CC:N CC=O CCC CCN CNC N:C:N NC=O NCN C:C:N:C C:CCC C:N:C:N C:N:CC CC:C:N CCC:N CCC=O CCCC CCCN CCNC CNC=O CNCN N:C:C:N NCC=O NCCN C:CCCC C:CCCN C:N:C:CC C:N:C:N:C C:N:CCC CC:N:C:N CCC:C:N CCCC:N CCCC=O CCCCC CCCCN CCCNC CCNC=O CCNCC CCNCN CNCC=O CNCCN CNCNC N:CCCN NCCC=O NCCCN NCNC=O O=CNC=O C:C:N:C:N:C C:CCCC=O C:CCCCN C:CCCNC C:N:C:CCC C:N:C:N:CC C:N:CCCC C:N:CCCN CCC:N:C:N CCCC:C:N CCCCC=O CCCCCN CCCCNC CCCNC=O CCCNCC CCNCC=O CCNCCN CCNCNC CNCCC:N CNCCC=O CNCCCN CNCCNC CNCNC=O N:C:CCCN N:CCCC=O N:CCCCN NCCCC=O NCCCCN NCCNC=O NCCNCN NCNCC=O O=CCCC=O O=CCNC=O C:CCCCNC C:CCCNC=O C:CCCNCC C:N:C:CCCC C:N:C:CCCN C:N:C:N:CCC C:N:CCCC=O C:N:CCCCN C:N:CCCNC CC:C:N:C:N:C CCCC:N:C:N CCCCCNC CCCCNC=O CCCCNCC CCCNCC=O CCCNCCC CCCNCCN CCCNCNC CCNCCC:N CCNCCNC CCNCNC=O CCNCNCC CNCCC:C:N CNCCCC:N CNCCCC=O CNCCCCN CNCCNC=O CNCCNCN CNCNCC=O CNCNCCN N:C:CCCC=O N:C:CCCCN N:C:N:CCCN N:CCCNC=O NCCCCC=O NCCCCCN NCCCNC=O NCCNCC=O NCCNCCN O=CCCNC=O C:CCCCNCC C:CCCNCCC C:CCCNCCN C:N:C:CCCC=O C:N:C:CCCCN C:N:C:CCCNC C:N:C:N:CCCC C:N:C:N:CCCN C:N:CCCCNC C:N:CCCNC=O C:N:CCCNCC CCC:C:N:C:N:C CCCCCNC=O CCCCCNCC CCCCNCC=O CCCCNCCC CCCCNCCN CCCCNCNC CCCNCCC:N CCCNCCNC CCNCCC:C:N CCNCCCC:N CCNCCCC=O CCNCCCCN CCNCCNC=O CCNCCNCC CCNCCNCN CCNCNCC=O CCNCNCCN CNCCC:N:C:N CNCCCC:C:N CNCCCCC=O CNCCCCCN CNCCCCNC CNCCCNC=O CNCCCNCN CNCCNCC=O CNCCNCCN CNCCNCNC CNCNCCC=O N:C:CCCNC=O N:C:N:CCCC=O N:C:N:CCCCN N:CCCNCCN NCCCCCNC NCCCCNC=O NCCNCNC=O O=CCCCCNC O=CCCCNC=O O=CCCNCNC O=CCNCNC=O O=CNCCCCN O=CNCCCNC;17 7 5 1 4 5 10 11 2 1 2 1 4 7 11 8 1 6 1 2 1 2 1 1 1 4 4 8 15 8 3 1 3 3 1 1 1 1 1 1 1 1 4 1 5 9 8 6 3 4 7 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 7 5 8 3 8 4 1 1 1 3 1 1 1 1 2 1 3 1 1 1 3 2 1 1 1 1 1 1 1 1 1 1 2 2 6 2 3 5 2 1 7 2 1 1 2 3 4 3 1 2 2 1 1 1 1 1 1 1 2 2 1 3 1 1 1 1 1 1 1 2 1 1 1 1 1 2 4 3 1 1 5 1 3 2 3 5 3 2 1 1 1 2 1 1 2 1 1 2 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
|
11668
|
|
|
11669 $$$$
|
|
|
11670 Clidinium
|
|
|
11671 NPC 12051113412D
|
|
|
11672
|
|
|
11673 26 29 0 0 0 0 999 V2000
|
|
|
11674 -0.7154 -0.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11675 -1.0030 0.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11676 -0.4939 1.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11677 -0.7963 1.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11678 -1.6157 2.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11679 -2.1279 1.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11680 -1.8209 0.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11681 -1.4662 -0.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11682 -2.1272 -0.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11683 -2.8824 -0.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11684 -2.9788 -1.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11685 -2.3211 -1.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11686 -1.5645 -1.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11687 -0.0030 -0.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11688 -0.3029 0.4628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11689 -0.0070 -1.4927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11690 0.7135 -0.2588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11691 1.4259 -0.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11692 2.2228 -0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11693 1.0134 -1.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11694 1.8103 -1.1757 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
|
|
|
11695 3.0197 -0.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11696 2.6072 -1.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11697 1.8103 -0.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11698 2.2228 0.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11699 1.3978 -1.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11700 1 2 1 0 0 0 0
|
|
|
11701 2 3 1 0 0 0 0
|
|
|
11702 3 4 2 0 0 0 0
|
|
|
11703 4 5 1 0 0 0 0
|
|
|
11704 5 6 2 0 0 0 0
|
|
|
11705 6 7 1 0 0 0 0
|
|
|
11706 2 7 2 0 0 0 0
|
|
|
11707 1 8 1 0 0 0 0
|
|
|
11708 8 9 1 0 0 0 0
|
|
|
11709 9 10 2 0 0 0 0
|
|
|
11710 10 11 1 0 0 0 0
|
|
|
11711 11 12 2 0 0 0 0
|
|
|
11712 12 13 1 0 0 0 0
|
|
|
11713 8 13 2 0 0 0 0
|
|
|
11714 1 14 1 0 0 0 0
|
|
|
11715 1 15 1 0 0 0 0
|
|
|
11716 14 16 2 0 0 0 0
|
|
|
11717 14 17 1 0 0 0 0
|
|
|
11718 17 18 1 0 0 0 0
|
|
|
11719 18 19 1 0 0 0 0
|
|
|
11720 18 20 1 0 0 0 0
|
|
|
11721 20 21 1 0 0 0 0
|
|
|
11722 19 22 1 0 0 0 0
|
|
|
11723 22 23 1 0 0 0 0
|
|
|
11724 21 23 1 0 0 0 0
|
|
|
11725 21 24 1 0 0 0 0
|
|
|
11726 24 25 1 0 0 0 0
|
|
|
11727 25 19 1 0 0 0 0
|
|
|
11728 21 26 1 0 0 0 0
|
|
|
11729 M CHG 1 21 1
|
|
|
11730 M END
|
|
|
11731 > <Name>
|
|
|
11732 Clidinium
|
|
|
11733
|
|
|
11734 > <MolecularFormula>
|
|
|
11735 C22H26NO3+
|
|
|
11736
|
|
|
11737 > <MolecularWeight>
|
|
|
11738 352.45
|
|
|
11739
|
|
|
11740 > <ExactMass>
|
|
|
11741 352.1913
|
|
|
11742
|
|
|
11743 > <HeavyAtoms>
|
|
|
11744 26
|
|
|
11745
|
|
|
11746 > <Rings>
|
|
|
11747 5
|
|
|
11748
|
|
|
11749 > <AromaticRings>
|
|
|
11750 2
|
|
|
11751
|
|
|
11752 > <MolecularVolume>
|
|
|
11753 334.33
|
|
|
11754
|
|
|
11755 > <RotatableBonds>
|
|
|
11756 5
|
|
|
11757
|
|
|
11758 > <HydrogenBondDonors>
|
|
|
11759 1
|
|
|
11760
|
|
|
11761 > <HydrogenBondAcceptors>
|
|
|
11762 4
|
|
|
11763
|
|
|
11764 > <SLogP>
|
|
|
11765 3.85
|
|
|
11766
|
|
|
11767 > <SMR>
|
|
|
11768 101.25
|
|
|
11769
|
|
|
11770 > <TPSA>
|
|
|
11771 46.53
|
|
|
11772
|
|
|
11773 > <Fsp3Carbons>
|
|
|
11774 0.41
|
|
|
11775
|
|
|
11776 > <Sp3Carbons>
|
|
|
11777 9
|
|
|
11778
|
|
|
11779 > <MolecularComplexity>
|
|
|
11780 61
|
|
|
11781
|
|
|
11782 > <PathLengthFingerprints>
|
|
|
11783 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;117;NumericalValues;IDsAndValuesString;C N O C:C C=O CC CN CO C:C:C C:CC CC=O CCC CCN CCO CNC COC O=CO C:C:C:C C:C:CC C:CCC C:CCO CCC=O CCCC CCCN CCCO CCNC CCOC COC=O NCCO O=CCO OCCO C:C:C:C:C C:C:C:CC C:C:CCC C:C:CCO C:CCC:C C:CCC=O C:CCCO CCCCC CCCCN CCCCO CCCNC CCCOC CCNCC CCOC=O CCOCC CNCCO COCCN COCCO C:C:C:C:C:C C:C:C:C:CC C:C:C:CCC C:C:C:CCO C:C:CCC:C C:C:CCC=O C:C:CCCO C:CCCOC CCCCNC CCCCOC CCCNCC CCCOC=O CCCOCC CCNCCO CCOCCN CCOCCO CNCCOC NCCCCO NCCOC=O C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:CCC C:C:C:C:CCO C:C:C:CCC:C C:C:C:CCC=O C:C:C:CCCO C:C:CCC:C:C C:C:CCCOC C:CCCOCC CCCCCNC CCCCNCC CCCCOC=O CCCCOCC CCCOCCC CCCOCCN CCCOCCO CCNCCOC CCOCCNC CNCCCCO CNCCOC=O COCCCCN NCCOCCO C:C:C:C:C:CCC C:C:C:C:C:CCO C:C:C:C:CCC:C C:C:C:C:CCC=O C:C:C:C:CCCO C:C:C:CCC:C:C C:C:C:CCCOC C:C:CCCOCC C:CCCOCCC C:CCCOCCN CC:C:C:C:C:C:C CCCCCNCC CCCCNCCC CCCCNCCO CCCCOCCC CCCCOCCO CCCOCCNC CCNCCCCO CCNCCOC=O CCNCCOCC CCOCCCCN CNCCCCCN CNCCCCOC CNCCOCCO NCCCCOC=O OCCCCNCC;22 1 3 12 1 9 4 3 12 4 1 9 3 6 6 1 1 12 4 8 4 2 6 3 4 9 3 1 1 1 1 12 4 8 4 4 4 4 3 6 2 9 4 3 2 2 3 1 1 2 4 8 4 8 4 4 4 14 2 1 2 6 2 1 2 3 2 1 2 2 8 4 8 4 4 4 4 8 9 3 2 2 4 2 2 2 3 6 3 2 1 4 2 8 4 4 8 4 8 8 4 2 1 3 2 4 2 6 1 2 2 2 6 6 3 2 2
|
|
|
11784
|
|
|
11785 $$$$
|
|
|
11786 Piroheptine
|
|
|
11787 NPC 12051113412D
|
|
|
11788
|
|
|
11789 23 26 0 0 0 0 999 V2000
|
|
|
11790 -1.1666 3.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11791 -1.3261 2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11792 -0.7048 1.8030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11793 0.0995 1.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11794 0.5227 1.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11795 -0.0201 0.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11796 -0.7787 0.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11797 -1.4870 0.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11798 0.1634 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11799 -0.4816 -0.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11800 -1.1960 -0.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11801 -1.9105 -0.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11802 -1.9105 -1.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11803 -1.1960 -1.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11804 -0.4816 -1.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11805 0.1634 -2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11806 0.9678 -1.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11807 1.3257 -1.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11808 2.1484 -1.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11809 2.6131 -0.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11810 2.2552 0.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11811 1.4325 0.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11812 0.9678 -0.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11813 1 2 1 0 0 0 0
|
|
|
11814 2 3 1 0 0 0 0
|
|
|
11815 3 4 1 0 0 0 0
|
|
|
11816 4 5 1 0 0 0 0
|
|
|
11817 5 6 1 0 0 0 0
|
|
|
11818 6 7 1 0 0 0 0
|
|
|
11819 3 7 1 0 0 0 0
|
|
|
11820 7 8 1 0 0 0 0
|
|
|
11821 6 9 2 0 0 0 0
|
|
|
11822 9 10 1 0 0 0 0
|
|
|
11823 10 11 1 0 0 0 0
|
|
|
11824 11 12 2 0 0 0 0
|
|
|
11825 12 13 1 0 0 0 0
|
|
|
11826 13 14 2 0 0 0 0
|
|
|
11827 14 15 1 0 0 0 0
|
|
|
11828 10 15 2 0 0 0 0
|
|
|
11829 15 16 1 0 0 0 0
|
|
|
11830 16 17 1 0 0 0 0
|
|
|
11831 17 18 1 0 0 0 0
|
|
|
11832 18 19 1 0 0 0 0
|
|
|
11833 19 20 2 0 0 0 0
|
|
|
11834 20 21 1 0 0 0 0
|
|
|
11835 21 22 2 0 0 0 0
|
|
|
11836 22 23 1 0 0 0 0
|
|
|
11837 9 23 1 0 0 0 0
|
|
|
11838 18 23 2 0 0 0 0
|
|
|
11839 M END
|
|
|
11840 > <Name>
|
|
|
11841 Piroheptine
|
|
|
11842
|
|
|
11843 > <MolecularFormula>
|
|
|
11844 C22H25N
|
|
|
11845
|
|
|
11846 > <MolecularWeight>
|
|
|
11847 303.44
|
|
|
11848
|
|
|
11849 > <ExactMass>
|
|
|
11850 303.1987
|
|
|
11851
|
|
|
11852 > <HeavyAtoms>
|
|
|
11853 23
|
|
|
11854
|
|
|
11855 > <Rings>
|
|
|
11856 4
|
|
|
11857
|
|
|
11858 > <AromaticRings>
|
|
|
11859 2
|
|
|
11860
|
|
|
11861 > <MolecularVolume>
|
|
|
11862 310.44
|
|
|
11863
|
|
|
11864 > <RotatableBonds>
|
|
|
11865 1
|
|
|
11866
|
|
|
11867 > <HydrogenBondDonors>
|
|
|
11868 0
|
|
|
11869
|
|
|
11870 > <HydrogenBondAcceptors>
|
|
|
11871 1
|
|
|
11872
|
|
|
11873 > <SLogP>
|
|
|
11874 5.56
|
|
|
11875
|
|
|
11876 > <SMR>
|
|
|
11877 99.13
|
|
|
11878
|
|
|
11879 > <TPSA>
|
|
|
11880 3.24
|
|
|
11881
|
|
|
11882 > <Fsp3Carbons>
|
|
|
11883 0.36
|
|
|
11884
|
|
|
11885 > <Sp3Carbons>
|
|
|
11886 8
|
|
|
11887
|
|
|
11888 > <MolecularComplexity>
|
|
|
11889 44
|
|
|
11890
|
|
|
11891 > <PathLengthFingerprints>
|
|
|
11892 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;118;NumericalValues;IDsAndValuesString;C N C:C C=C CC CN C:C:C C:CC C=CC CCC CCN CNC C:C:C:C C:C:CC C:CC=C C:CCC C=CCC C=CCN CC:CC CC=CC CCCC CCCN CCNC C:C:C:C:C C:C:C:CC C:C:CC=C C:C:CCC C:CC=CC C:CCC:C C:CCCC C=CC:CC C=CCCN C=CCNC CC:CCC CC=CCC CC=CCN CCCCC CCCCN CCCNC CCNCC C:C:C:C:C:C C:C:C:C:CC C:C:C:CC=C C:C:C:CCC C:C:CC=CC C:C:CCC:C C:C:CCCC C:CC=CCC C:CC=CCN C:CCC:CC C:CCCC:C C=CC:CCC C=CCCNC C=CCNCC CC:CC=CC CC:CCCC CC=CCCN CC=CCNC CCC:CCC CCCCCN CCCCNC CCCNCC C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:CC=C C:C:C:C:CCC C:C:C:CC=CC C:C:C:CCC:C C:C:C:CCCC C:C:CC=CCC C:C:CC=CCN C:C:CCC:C:C C:C:CCC:CC C:C:CCCC:C C:CC=CCCN C:CC=CCNC C:CCC:CCC C:CCCC:CC C=CC:CCCC C=CCCNCC CC:CC=CCC CC:CC=CCN CC=CC:CCC CC=CCCNC CC=CCNCC CCCCCNC CCCCNCC CNCCCCN C:C:C:C:C:CC=C C:C:C:C:C:CCC C:C:C:C:CC=CC C:C:C:C:CCC:C C:C:C:C:CCCC C:C:C:CC=CCC C:C:C:CC=CCN C:C:C:CCC:C:C C:C:C:CCC:CC C:C:C:CCCC:C C:C:CC=CCCN C:C:CC=CCNC C:C:CCC:CCC C:C:CCCC:C:C C:C:CCCC:CC C:CC=CCCNC C:CC=CCNCC C:CCC:CCCC C:CCCC:CC=C C:CCCC:CCC CC:C:C:C:C:C:C CC:C:C:C:C:CC CC:CC=CCCN CC:CC=CCNC CC=CC:CCCC CC=CCCNCC CCC:CC=CCC CCC:CC=CCN CCCCCNCC CCNCCCCN;22 1 12 1 10 3 12 8 4 6 4 3 12 8 4 8 2 1 2 4 3 2 8 12 8 4 8 8 4 4 2 1 2 4 4 2 1 1 2 4 2 8 4 8 8 8 4 8 4 4 4 2 1 2 4 2 2 4 2 1 2 2 2 4 4 8 8 8 4 8 4 4 4 8 4 8 2 3 2 3 4 2 4 2 4 2 1 1 2 4 8 8 4 8 4 8 4 8 4 8 3 4 4 4 8 1 3 1 4 2 2 4 4 6 4 2 1 1
|
|
|
11893
|
|
|
11894 $$$$
|
|
|
11895 Carubicin
|
|
|
11896 NPC 12051113412D
|
|
|
11897
|
|
|
11898 37 41 0 0 0 0 999 V2000
|
|
|
11899 4.7622 -2.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11900 4.7637 -2.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11901 5.4844 -3.3767 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
11902 4.0663 -3.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11903 4.0693 -1.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11904 5.4874 -1.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11905 6.2043 -2.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11906 5.4829 -4.2037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11907 3.3519 -2.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11908 4.0648 -4.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11909 3.3534 -2.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11910 4.0708 -0.8974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11911 6.2058 -2.1476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
11912 6.2013 -4.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11913 2.6320 -3.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11914 2.6350 -1.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11915 6.6859 -1.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11916 6.7553 -2.6884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11917 6.9170 -4.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11918 6.1998 -5.4434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11919 1.9178 -2.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11920 2.6305 -4.1984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11921 1.9193 -2.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11922 2.6365 -0.8947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11923 7.3932 -2.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11924 6.6883 -0.8733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11925 7.6354 -4.6111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
11926 6.9140 -5.8521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
11927 1.2099 -3.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11928 1.2130 -1.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11929 7.6339 -5.4460 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
11930 8.3512 -4.2089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11931 6.9125 -6.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11932 0.4917 -2.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11933 1.2084 -4.1959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11934 0.4932 -2.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11935 8.3482 -5.8548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11936 1 2 2 0 0 0 0
|
|
|
11937 1 3 1 0 0 0 0
|
|
|
11938 1 4 1 0 0 0 0
|
|
|
11939 2 5 1 0 0 0 0
|
|
|
11940 2 6 1 0 0 0 0
|
|
|
11941 3 7 1 0 0 0 0
|
|
|
11942 3 8 1 6 0 0 0
|
|
|
11943 4 9 2 0 0 0 0
|
|
|
11944 4 10 1 0 0 0 0
|
|
|
11945 5 11 2 0 0 0 0
|
|
|
11946 5 12 1 0 0 0 0
|
|
|
11947 6 13 1 0 0 0 0
|
|
|
11948 8 14 1 0 0 0 0
|
|
|
11949 9 15 1 0 0 0 0
|
|
|
11950 11 16 1 0 0 0 0
|
|
|
11951 13 17 1 1 0 0 0
|
|
|
11952 13 18 1 6 0 0 0
|
|
|
11953 14 19 1 0 0 0 0
|
|
|
11954 14 20 1 0 0 0 0
|
|
|
11955 15 21 1 0 0 0 0
|
|
|
11956 15 22 2 0 0 0 0
|
|
|
11957 16 23 1 0 0 0 0
|
|
|
11958 16 24 2 0 0 0 0
|
|
|
11959 17 25 1 0 0 0 0
|
|
|
11960 17 26 2 0 0 0 0
|
|
|
11961 19 27 1 0 0 0 0
|
|
|
11962 20 28 1 0 0 0 0
|
|
|
11963 21 29 1 0 0 0 0
|
|
|
11964 23 30 1 0 0 0 0
|
|
|
11965 27 31 1 0 0 0 0
|
|
|
11966 27 32 1 6 0 0 0
|
|
|
11967 28 33 1 6 0 0 0
|
|
|
11968 29 34 2 0 0 0 0
|
|
|
11969 29 35 1 0 0 0 0
|
|
|
11970 30 36 2 0 0 0 0
|
|
|
11971 31 37 1 6 0 0 0
|
|
|
11972 7 13 1 0 0 0 0
|
|
|
11973 9 11 1 0 0 0 0
|
|
|
11974 21 23 2 0 0 0 0
|
|
|
11975 28 31 1 0 0 0 0
|
|
|
11976 34 36 1 0 0 0 0
|
|
|
11977 M END
|
|
|
11978 > <Name>
|
|
|
11979 Carubicin
|
|
|
11980
|
|
|
11981 > <MolecularFormula>
|
|
|
11982 C26H27NO10
|
|
|
11983
|
|
|
11984 > <MolecularWeight>
|
|
|
11985 513.49
|
|
|
11986
|
|
|
11987 > <ExactMass>
|
|
|
11988 513.1635
|
|
|
11989
|
|
|
11990 > <HeavyAtoms>
|
|
|
11991 37
|
|
|
11992
|
|
|
11993 > <Rings>
|
|
|
11994 5
|
|
|
11995
|
|
|
11996 > <AromaticRings>
|
|
|
11997 2
|
|
|
11998
|
|
|
11999 > <MolecularVolume>
|
|
|
12000 449.90
|
|
|
12001
|
|
|
12002 > <RotatableBonds>
|
|
|
12003 3
|
|
|
12004
|
|
|
12005 > <HydrogenBondDonors>
|
|
|
12006 6
|
|
|
12007
|
|
|
12008 > <HydrogenBondAcceptors>
|
|
|
12009 11
|
|
|
12010
|
|
|
12011 > <SLogP>
|
|
|
12012 2.16
|
|
|
12013
|
|
|
12014 > <SMR>
|
|
|
12015 128.02
|
|
|
12016
|
|
|
12017 > <TPSA>
|
|
|
12018 198.91
|
|
|
12019
|
|
|
12020 > <Fsp3Carbons>
|
|
|
12021 0.42
|
|
|
12022
|
|
|
12023 > <Sp3Carbons>
|
|
|
12024 11
|
|
|
12025
|
|
|
12026 > <MolecularComplexity>
|
|
|
12027 60
|
|
|
12028
|
|
|
12029 > <PathLengthFingerprints>
|
|
|
12030 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;290;NumericalValues;IDsAndValuesString;C N O C:C C=O CC CN CO C:C:C C:CC C:CO CC=O CCC CCN CCO COC OCO C:C:C:C C:C:CC C:C:CO C:CC=O C:CCC C:CCO CC:CC CC:CO CCC=O CCCC CCCN CCCO CCOC COCO NCCO O=CCO OCCO C:C:C:C:C C:C:C:CC C:C:C:CO C:C:CC=O C:C:CCC C:C:CCO C:CCC:C C:CCCC C:CCCO C:CCOC CC:C:CC CC:C:CO CC:CC=O CC:CCC CC:CCO CCC:CO CCCC=O CCCCC CCCCN CCCCO CCCOC CCOCC CCOCO COCCO COCOC NCCCO O=CC:CO OC:CCO OCCCO C:C:C:C:C:C C:C:C:C:CC C:C:C:C:CO C:C:C:CC=O C:C:C:CCC C:C:C:CCO C:C:CCC:C C:C:CCCC C:C:CCCO C:C:CCOC C:CCC:CC C:CCC:CO C:CCCC=O C:CCCCC C:CCCCO C:CCOCC C:CCOCO CC:C:C:CC CC:C:CC=O CC:C:CCC CC:C:CCO CC:CCCC CC:CCCO CC:CCOC CCC:C:CO CCC:CC=O CCC:CCO CCCC:CO CCCCC=O CCCCCC CCCCCO CCCCOC CCCOCC CCCOCO CCOCCO CCOCOC COCC:CO COCCCN COCCCO O=CC:C:CO O=CC:CC=O O=CCCCO OC:C:C:CO OC:C:CCO OC:CCCO OCCCCO OCCOCO C:C:C:C:C:C:C C:C:C:C:C:CC C:C:C:C:C:CO C:C:C:C:CC=O C:C:C:C:CCC C:C:C:C:CCO C:C:C:CCC:C C:C:C:CCCC C:C:C:CCCO C:C:C:CCOC C:C:CCC:C:C C:C:CCC:CC C:C:CCC:CO C:C:CCCC=O C:C:CCCCC C:C:CCCCO C:C:CCOCC C:C:CCOCO C:CCC:C:CC C:CCC:C:CO C:CCC:CC=O C:CCC:CCC C:CCCCC=O C:CCCCCC C:CCCCCO C:CCOCCC C:CCOCOC CC:C:C:C:CC CC:C:C:C:CO CC:C:C:CC=O CC:C:C:CCC CC:C:C:CCO CC:C:CCCC CC:C:CCCO CC:C:CCOC CC:CCC:CO CC:CCCC=O CC:CCCCC CC:CCCCO CC:CCOCC CC:CCOCO CCC:C:CC=O CCC:C:CCC CCC:C:CCO CCC:CCOC CCCC:C:CO CCCC:CCO CCCCC:CO CCCCCCO CCCCCOC CCCCOCC CCCCOCO CCCOCCC CCCOCCO CCCOCOC CCOCC:CO CCOCCCN CCOCCCO CCOCOCC COCC:C:CO COCCCC=O COCCCCO COCOCCO NCCCOCO O=CC:C:CCO O=CCCC:CO OC:C:CCCO OC:CCC:CO OC:CCCCO OC:CCOCO OCC:CCCO OCCCOCO C:C:C:C:C:CC=O C:C:C:C:C:CCC C:C:C:C:C:CCO C:C:C:C:CCC:C C:C:C:C:CCCC C:C:C:C:CCCO C:C:C:C:CCOC C:C:C:CCC:C:C C:C:C:CCC:CC C:C:C:CCC:CO C:C:C:CCCC=O C:C:C:CCCCC C:C:C:CCCCO C:C:C:CCOCC C:C:C:CCOCO C:C:CCC:C:CC C:C:CCC:C:CO C:C:CCC:CC=O C:C:CCC:CCC C:C:CCCCC=O C:C:CCCCCC C:C:CCCCCO C:C:CCOCCC C:C:CCOCOC C:CCC:C:C:CC C:CCC:C:CCC C:CCC:C:CCO C:CCC:CCC:C C:CCCCCC:C C:CCCCCOC C:CCOCCCC C:CCOCCCN C:CCOCOCC CC:C:C:C:C:C:C CC:C:C:C:C:CC CC:C:C:C:C:CO CC:C:C:C:CC=O CC:C:C:C:CCC CC:C:C:C:CCO CC:C:C:CCCC CC:C:C:CCCO CC:C:C:CCOC CC:C:CCC:CC CC:C:CCC:CO CC:C:CCCC=O CC:C:CCCCC CC:C:CCCCO CC:C:CCOCC CC:C:CCOCO CC:CCC:C:CO CC:CCCCC=O CC:CCCCCC CC:CCOCCC CC:CCOCOC CCC:C:C:C:CO CCC:C:C:CC=O CCC:C:C:CCC CCC:C:C:CCO CCC:C:CCCC CCC:C:CCCO CCC:C:CCOC CCC:CCC:CO CCC:CCOCC CCC:CCOCO CCCC:C:CC=O CCCC:CCCC CCCC:CCOC CCCCC:C:CO CCCCCC:CO CCCCCCOC CCCCCOCC CCCCCOCO CCCCOCCC CCCCOCOC CCCOCC:CO CCCOCCCN CCCOCCCO CCCOCOCC CCOCC:C:CO CCOCCCC=O CCOCCCCO CCOCOCCO COCC:C:CC=O COCC:CCCO COCOCC:CO COCOCCCN COCOCCCO NCCCOCCC NCCCOCCO O=CC:C:C:C:CO O=CC:C:C:CCO O=CC:C:CCCO O=CC:CCC:CC O=CC:CCC:CO O=CCCC:C:CO O=CCCC:CCO O=CCCCC:CO O=CCCCOCO OC:C:C:C:C:C:C OC:C:C:C:CCO OC:C:CCC:CO OC:C:CCCCO OC:C:CCOCO OC:CCCCCO OCC:CCCCC OCCC:CCCC OCCCCCOC OCCCCOCC;26 1 10 12 3 16 1 9 12 12 6 6 13 2 11 2 1 12 12 6 8 12 2 3 5 2 10 2 9 6 2 1 1 1 12 12 6 8 12 2 8 6 2 2 2 5 4 6 1 5 2 7 1 7 4 4 4 1 1 3 3 1 1 2 12 6 8 12 2 16 6 2 2 5 6 2 7 2 2 2 4 2 4 1 1 1 1 5 4 1 3 1 2 4 3 4 2 1 4 1 3 1 3 2 1 2 1 1 2 1 2 6 3 8 12 2 16 6 2 2 8 8 6 2 6 2 2 2 4 6 6 1 2 5 2 2 2 2 5 4 8 2 3 1 1 3 1 2 1 1 1 2 2 1 1 3 1 4 2 4 4 3 1 1 2 1 4 1 4 1 1 1 1 1 1 1 1 1 1 1 1 1 4 6 1 16 6 2 2 16 8 6 2 6 2 2 2 4 6 8 4 2 6 2 2 2 8 4 2 2 1 2 2 2 4 6 3 5 2 4 1 6 2 2 2 1 1 4 1 1 1 2 1 1 1 1 5 4 4 2 3 1 1 1 1 1 3 1 1 2 3 2 4 2 3 3 1 1 1 4 1 1 3 2 1 1 1 1 1 1 1 3 2 1 2 3 1 1 1 1 3 1 2 1 1 1 2 1 1 1
|
|
|
12031
|
|
|
12032 $$$$
|
|
|
12033 Norfloxacin
|
|
|
12034 NPC 12051113412D
|
|
|
12035
|
|
|
12036 23 25 0 0 0 0 999 V2000
|
|
|
12037 1.8328 -1.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12038 1.1183 -1.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12039 1.1183 -0.5739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12040 1.8328 -0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12041 1.8328 0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12042 2.5472 1.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12043 2.5472 1.9011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12044 3.2617 0.6636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12045 1.1183 1.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12046 1.1183 1.9011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12047 0.4038 0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12048 -0.3106 1.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12049 -1.0251 0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12050 -1.7396 1.0761 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12051 -1.0251 -0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12052 -0.3106 -0.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12053 0.4038 -0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12054 -1.7396 -0.5739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12055 -2.4541 -0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12056 -3.1685 -0.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12057 -3.1685 -1.3989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12058 -2.4541 -1.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12059 -1.7396 -1.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12060 1 2 1 0 0 0 0
|
|
|
12061 2 3 1 0 0 0 0
|
|
|
12062 3 4 1 0 0 0 0
|
|
|
12063 4 5 2 0 0 0 0
|
|
|
12064 5 6 1 0 0 0 0
|
|
|
12065 6 7 1 0 0 0 0
|
|
|
12066 6 8 2 0 0 0 0
|
|
|
12067 5 9 1 0 0 0 0
|
|
|
12068 9 10 2 0 0 0 0
|
|
|
12069 9 11 1 0 0 0 0
|
|
|
12070 11 12 1 0 0 0 0
|
|
|
12071 12 13 2 0 0 0 0
|
|
|
12072 13 14 1 0 0 0 0
|
|
|
12073 13 15 1 0 0 0 0
|
|
|
12074 15 16 2 0 0 0 0
|
|
|
12075 16 17 1 0 0 0 0
|
|
|
12076 3 17 1 0 0 0 0
|
|
|
12077 11 17 2 0 0 0 0
|
|
|
12078 15 18 1 0 0 0 0
|
|
|
12079 18 19 1 0 0 0 0
|
|
|
12080 19 20 1 0 0 0 0
|
|
|
12081 20 21 1 0 0 0 0
|
|
|
12082 21 22 1 0 0 0 0
|
|
|
12083 22 23 1 0 0 0 0
|
|
|
12084 18 23 1 0 0 0 0
|
|
|
12085 M END
|
|
|
12086 > <Name>
|
|
|
12087 Norfloxacin
|
|
|
12088
|
|
|
12089 > <MolecularFormula>
|
|
|
12090 C16H18FN3O3
|
|
|
12091
|
|
|
12092 > <MolecularWeight>
|
|
|
12093 319.33
|
|
|
12094
|
|
|
12095 > <ExactMass>
|
|
|
12096 319.1332
|
|
|
12097
|
|
|
12098 > <HeavyAtoms>
|
|
|
12099 23
|
|
|
12100
|
|
|
12101 > <Rings>
|
|
|
12102 3
|
|
|
12103
|
|
|
12104 > <AromaticRings>
|
|
|
12105 2
|
|
|
12106
|
|
|
12107 > <MolecularVolume>
|
|
|
12108 276.08
|
|
|
12109
|
|
|
12110 > <RotatableBonds>
|
|
|
12111 3
|
|
|
12112
|
|
|
12113 > <HydrogenBondDonors>
|
|
|
12114 2
|
|
|
12115
|
|
|
12116 > <HydrogenBondAcceptors>
|
|
|
12117 6
|
|
|
12118
|
|
|
12119 > <SLogP>
|
|
|
12120 3.31
|
|
|
12121
|
|
|
12122 > <SMR>
|
|
|
12123 87.95
|
|
|
12124
|
|
|
12125 > <TPSA>
|
|
|
12126 74.57
|
|
|
12127
|
|
|
12128 > <Fsp3Carbons>
|
|
|
12129 0.38
|
|
|
12130
|
|
|
12131 > <Sp3Carbons>
|
|
|
12132 6
|
|
|
12133
|
|
|
12134 > <MolecularComplexity>
|
|
|
12135 72
|
|
|
12136
|
|
|
12137 > <PathLengthFingerprints>
|
|
|
12138 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;192;NumericalValues;IDsAndValuesString;C F N O C:C C:N C=O CC CF CN CO C:C:C C:C:N C:C=O C:CC C:CF C:CN C:N:C C:NC CC=O CCN CCO CNC O=CO C:C:C:C C:C:C:N C:C:C=O C:C:CC C:C:CF C:C:CN C:C:N:C C:C:NC C:CC=O C:CCO C:CNC C:NCC CC:C:N CC:C=O CCNC FC:CN NCCN C:C:C:C:C C:C:C:C:N C:C:C:C=O C:C:C:CC C:C:C:CF C:C:C:CN C:C:C:N:C C:C:C:NC C:C:CC=O C:C:CCO C:C:CNC C:C:N:C:C C:C:NCC C:CNCC C:N:C:CC CC:C:NC CCNCC CNC:CF CNCCN N:C:C:C=O N:C:C:CN N:C:CC=O N:C:CCO O=C:CC=O O=C:CCO C:C:C:C:C:C C:C:C:C:C:N C:C:C:C:C=O C:C:C:C:CC C:C:C:C:CF C:C:C:C:CN C:C:C:C:N:C C:C:C:C:NC C:C:C:CC=O C:C:C:CCO C:C:C:CNC C:C:C:N:C:C C:C:C:NCC C:C:CNCC C:C:N:C:CC C:CNCCN C:N:C:C:C=O C:N:C:C:CN C:N:C:CC=O C:N:C:CCO CC:C:C:C:N CC:C:NCC CCNC:CF CCNCCN CN:C:C:C=O CN:C:C:CN CN:C:CC=O CN:C:CCO CNC:C:C:N CNCCNC FC:C:C:C:N FC:C:C:C=O C:C:C:C:C:C:C C:C:C:C:C:C:N C:C:C:C:C:C=O C:C:C:C:C:CC C:C:C:C:C:CF C:C:C:C:C:CN C:C:C:C:C:N:C C:C:C:C:C:NC C:C:C:C:CC=O C:C:C:C:CCO C:C:C:C:CNC C:C:C:C:N:C:C C:C:C:C:NCC C:C:C:CNCC C:C:C:N:C:C:C C:C:C:N:C:CC C:C:CNCCN C:C:N:C:C:C=O C:C:N:C:C:CN C:C:N:C:CC=O C:C:N:C:CCO C:CNCCNC C:N:C:C:C:CC C:N:C:C:C:CF C:N:C:C:CNC CC:C:C:C:CF CC:C:C:C:NC CCN:C:C:C=O CCN:C:C:CN CCN:C:CC=O CCN:C:CCO CCNC:C:C:N CCNCCNC CN:C:C:C:CF CN:C:C:CNC FC:CNCCN N:C:C:C:C:CN N:C:C:C:CC=O N:C:C:C:CCO NC:C:C:C:C=O C:C:C:C:C:C:C:C C:C:C:C:C:C:C=O C:C:C:C:C:C:CC C:C:C:C:C:C:CF C:C:C:C:C:C:CN C:C:C:C:C:C:N:C C:C:C:C:C:C:NC C:C:C:C:C:CC=O C:C:C:C:C:CCO C:C:C:C:C:CNC C:C:C:C:C:N:C:C C:C:C:C:C:NCC C:C:C:C:CNCC C:C:C:C:N:C:C:C C:C:C:C:N:C:CC C:C:C:CNCCN C:C:C:N:C:C:C=O C:C:C:N:C:C:CN C:C:C:N:C:CC=O C:C:C:N:C:CCO C:C:CNCCNC C:C:N:C:C:C:CF C:C:N:C:C:CNC C:CNCCNCC C:N:C:C:C:C:CN C:N:C:C:C:CC=O C:N:C:C:C:CCO C:N:C:C:CNCC CC:C:C:C:C:CN CC:C:C:C:N:C:C CC:C:C:C:NCC CC:C:N:C:C:C=O CC:C:N:C:C:CN CCN:C:C:C:CF CCN:C:C:CNC CCNC:C:C:NC CN:C:C:C:C:C:N CN:C:C:C:C:CN CN:C:C:C:CC=O CN:C:C:C:CCO CNC:C:C:C:C:N CNC:C:C:C:C=O CNCCNC:CF CNCCNCCN FC:C:C:C:C:C:C FC:C:C:C:C:C:N FC:C:C:C:C:C=O FC:C:C:C:C:CN FC:C:C:C:CC=O FC:C:C:C:CCO N:C:C:C:C:C:C:C N:C:C:CNCCN NC:C:C:C:C:C:C O=C:C:C:N:C:C:C;16 1 3 3 9 2 2 4 1 6 1 10 3 2 2 2 2 1 2 1 5 1 4 1 11 4 3 1 2 2 3 3 2 2 4 2 1 1 6 1 2 12 4 2 2 3 2 4 4 1 1 4 2 3 4 1 1 2 2 6 2 1 1 1 1 1 7 4 2 2 3 4 2 4 2 2 4 3 4 4 2 4 2 1 1 1 1 1 2 1 2 1 1 1 2 2 2 1 6 3 2 2 3 3 3 4 2 2 8 2 4 4 2 2 4 2 1 2 2 4 1 2 2 1 1 2 1 1 1 2 2 2 2 2 1 1 1 2 4 1 2 1 2 2 3 2 2 6 4 4 8 2 2 4 1 1 2 2 4 2 2 2 1 1 1 2 2 1 1 1 1 2 2 2 1 1 1 1 2 4 2 1 1 1 1 1 1 1 4 2 1 2
|
|
|
12139
|
|
|
12140 $$$$
|
|
|
12141 Tibolone
|
|
|
12142 NPC 12051113412D
|
|
|
12143
|
|
|
12144 23 26 0 0 1 0 999 V2000
|
|
|
12145 0.9258 -1.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12146 0.2113 -1.2510 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
12147 -0.5032 -1.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12148 -1.2177 -1.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12149 -1.2177 -0.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12150 -1.9321 -0.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12151 -2.6466 -0.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12152 -2.6466 -1.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12153 -3.3611 -1.6635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12154 -1.9321 -1.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12155 -0.5032 -0.0135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
12156 -0.5032 0.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12157 0.2113 1.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12158 0.9258 0.8115 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
12159 0.8670 1.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12160 0.9258 -0.0135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
12161 1.7104 -0.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12162 2.1953 0.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12163 1.7104 1.0664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
12164 1.7221 1.8914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12165 2.1858 1.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12166 2.6612 2.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12167 0.2113 -0.4260 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
12168 2 1 1 6 0 0 0
|
|
|
12169 2 3 1 0 0 0 0
|
|
|
12170 3 4 1 0 0 0 0
|
|
|
12171 4 5 2 0 0 0 0
|
|
|
12172 5 6 1 0 0 0 0
|
|
|
12173 6 7 1 0 0 0 0
|
|
|
12174 7 8 1 0 0 0 0
|
|
|
12175 8 9 2 0 0 0 0
|
|
|
12176 8 10 1 0 0 0 0
|
|
|
12177 4 10 1 0 0 0 0
|
|
|
12178 11 5 1 0 0 0 0
|
|
|
12179 11 12 1 1 0 0 0
|
|
|
12180 12 13 1 0 0 0 0
|
|
|
12181 14 13 1 0 0 0 0
|
|
|
12182 14 15 1 1 0 0 0
|
|
|
12183 16 14 1 0 0 0 0
|
|
|
12184 16 17 1 0 0 0 0
|
|
|
12185 17 18 1 0 0 0 0
|
|
|
12186 19 18 1 0 0 0 0
|
|
|
12187 14 19 1 0 0 0 0
|
|
|
12188 19 20 1 1 0 0 0
|
|
|
12189 19 21 1 0 0 0 0
|
|
|
12190 21 22 3 0 0 0 0
|
|
|
12191 23 16 1 6 0 0 0
|
|
|
12192 23 2 1 0 0 0 0
|
|
|
12193 23 11 1 0 0 0 0
|
|
|
12194 M END
|
|
|
12195 > <Name>
|
|
|
12196 Tibolone
|
|
|
12197
|
|
|
12198 > <MolecularFormula>
|
|
|
12199 C21H28O2
|
|
|
12200
|
|
|
12201 > <MolecularWeight>
|
|
|
12202 312.45
|
|
|
12203
|
|
|
12204 > <ExactMass>
|
|
|
12205 312.2089
|
|
|
12206
|
|
|
12207 > <HeavyAtoms>
|
|
|
12208 23
|
|
|
12209
|
|
|
12210 > <Rings>
|
|
|
12211 4
|
|
|
12212
|
|
|
12213 > <AromaticRings>
|
|
|
12214 0
|
|
|
12215
|
|
|
12216 > <MolecularVolume>
|
|
|
12217 329.44
|
|
|
12218
|
|
|
12219 > <RotatableBonds>
|
|
|
12220 0
|
|
|
12221
|
|
|
12222 > <HydrogenBondDonors>
|
|
|
12223 1
|
|
|
12224
|
|
|
12225 > <HydrogenBondAcceptors>
|
|
|
12226 2
|
|
|
12227
|
|
|
12228 > <SLogP>
|
|
|
12229 4.17
|
|
|
12230
|
|
|
12231 > <SMR>
|
|
|
12232 91.00
|
|
|
12233
|
|
|
12234 > <TPSA>
|
|
|
12235 37.30
|
|
|
12236
|
|
|
12237 > <Fsp3Carbons>
|
|
|
12238 0.76
|
|
|
12239
|
|
|
12240 > <Sp3Carbons>
|
|
|
12241 16
|
|
|
12242
|
|
|
12243 > <MolecularComplexity>
|
|
|
12244 42
|
|
|
12245
|
|
|
12246 > <PathLengthFingerprints>
|
|
|
12247 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;57;NumericalValues;IDsAndValuesString;C O C#C C=C C=O CC CO C#CC C=CC CC=O CCC CCO C#CCC C#CCO C=CCC CC=CC CCC=O CCCC CCCO C#CCCC C=CCC=O C=CCCC CC=CCC CCCC=O CCCCC CCCCO C#CCCCC C=CCCC=O C=CCCCC CC=CCC=O CC=CCCC CCC=CCC CCCCC=O CCCCCC CCCCCO C#CCCCCC C=CCCCCC CC=CCCC=O CC=CCCCC CCC=CCC=O CCC=CCCC CCCCCC=O CCCCCCC CCCCCCO OCCCCCC C#CCCCCCC C=CCCCCCC C=CCCCCCO CC=CCCCCC CCC=CCCC=O CCC=CCCCC CCCC=CCC=O CCCC=CCCC CCCCCCC=O CCCCCCCC CCCCCCCO O=CCC=CCCC;21 2 1 1 1 22 1 1 4 2 32 3 2 1 5 4 2 45 4 4 1 7 10 2 55 4 4 1 5 2 10 5 2 64 5 5 12 1 9 3 12 4 78 10 1 11 12 2 21 1 11 1 9 5 87 10 3
|
|
|
12248
|
|
|
12249 $$$$
|
|
|
12250 Clometerone
|
|
|
12251 NPC 12051113412D
|
|
|
12252
|
|
|
12253 29 32 0 0 0 0 999 V2000
|
|
|
12254 0.9191 0.8021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
12255 0.9191 -0.0229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
12256 1.7041 1.0533 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
12257 0.2055 1.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12258 1.0105 1.6299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12259 0.2055 -0.4367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
12260 1.7041 -0.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12261 2.1923 0.3883 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
12262 1.9639 1.8411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12263 -0.5024 0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12264 -0.5024 -0.0229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
12265 0.2055 -1.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12266 3.0201 0.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12267 1.4045 2.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12268 2.7717 2.0153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12269 -1.2160 -0.4367 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
|
12270 -0.5024 -1.6785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
|
12271 -1.2160 -1.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12272 -1.9382 -0.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12273 -1.2160 0.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12274 -0.5024 -2.5063 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12275 -1.9382 -1.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12276 -2.6546 -0.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12277 -2.6546 -1.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12278 -3.3684 -1.6785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12279 1.0019 -0.7164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12280 2.7803 1.0961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12281 -0.4795 -0.7164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12282 0.2055 0.3883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12283 1 2 1 0 0 0 0
|
|
|
12284 1 3 1 0 0 0 0
|
|
|
12285 1 4 1 0 0 0 0
|
|
|
12286 1 5 1 1 0 0 0
|
|
|
12287 2 6 1 0 0 0 0
|
|
|
12288 2 7 1 0 0 0 0
|
|
|
12289 3 8 1 0 0 0 0
|
|
|
12290 3 9 1 1 0 0 0
|
|
|
12291 4 10 1 0 0 0 0
|
|
|
12292 6 11 1 0 0 0 0
|
|
|
12293 6 12 1 0 0 0 0
|
|
|
12294 8 13 1 6 0 0 0
|
|
|
12295 9 14 1 0 0 0 0
|
|
|
12296 9 15 2 0 0 0 0
|
|
|
12297 11 16 1 0 0 0 0
|
|
|
12298 12 17 1 0 0 0 0
|
|
|
12299 16 18 1 0 0 0 0
|
|
|
12300 16 19 1 0 0 0 0
|
|
|
12301 16 20 1 1 0 0 0
|
|
|
12302 17 21 1 6 0 0 0
|
|
|
12303 18 22 2 0 0 0 0
|
|
|
12304 19 23 1 0 0 0 0
|
|
|
12305 22 24 1 0 0 0 0
|
|
|
12306 24 25 2 0 0 0 0
|
|
|
12307 7 8 1 0 0 0 0
|
|
|
12308 10 11 1 0 0 0 0
|
|
|
12309 17 18 1 0 0 0 0
|
|
|
12310 23 24 1 0 0 0 0
|
|
|
12311 2 26 1 6 0 0 0
|
|
|
12312 3 27 1 6 0 0 0
|
|
|
12313 11 28 1 6 0 0 0
|
|
|
12314 6 29 1 1 0 0 0
|
|
|
12315 M END
|
|
|
12316 > <Name>
|
|
|
12317 Clometerone
|
|
|
12318
|
|
|
12319 > <MolecularFormula>
|
|
|
12320 C22H31ClO2
|
|
|
12321
|
|
|
12322 > <MolecularWeight>
|
|
|
12323 362.93
|
|
|
12324
|
|
|
12325 > <ExactMass>
|
|
|
12326 362.2013
|
|
|
12327
|
|
|
12328 > <HeavyAtoms>
|
|
|
12329 25
|
|
|
12330
|
|
|
12331 > <Rings>
|
|
|
12332 4
|
|
|
12333
|
|
|
12334 > <AromaticRings>
|
|
|
12335 0
|
|
|
12336
|
|
|
12337 > <MolecularVolume>
|
|
|
12338 364.59
|
|
|
12339
|
|
|
12340 > <RotatableBonds>
|
|
|
12341 1
|
|
|
12342
|
|
|
12343 > <HydrogenBondDonors>
|
|
|
12344 0
|
|
|
12345
|
|
|
12346 > <HydrogenBondAcceptors>
|
|
|
12347 2
|
|
|
12348
|
|
|
12349 > <SLogP>
|
|
|
12350 5.47
|
|
|
12351
|
|
|
12352 > <SMR>
|
|
|
12353 100.96
|
|
|
12354
|
|
|
12355 > <TPSA>
|
|
|
12356 34.14
|
|
|
12357
|
|
|
12358 > <Fsp3Carbons>
|
|
|
12359 0.82
|
|
|
12360
|
|
|
12361 > <Sp3Carbons>
|
|
|
12362 18
|
|
|
12363
|
|
|
12364 > <MolecularComplexity>
|
|
|
12365 38
|
|
|
12366
|
|
|
12367 > <PathLengthFingerprints>
|
|
|
12368 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;57;NumericalValues;IDsAndValuesString;C Cl O C=C C=O CC CCl C=CC CC=O CCC CCCl C=CC=O C=CCC C=CCCl CC=CC CCC=O CCCC CCCCl C=CCCC CC=CC=O CC=CCC CC=CCCl CCCC=O CCCCC CCCCCl C=CCCCC CC=CCCC CCC=CC=O CCC=CCC CCC=CCCl CCCCC=O CCCCCC CCCCCCl ClCC=CC=O C=CCCCC=O C=CCCCCC CC=CCCCC CCC=CCCC CCCC=CC=O CCCC=CCCl CCCCCC=O CCCCCCC CCCCCCCl C=CCCCCCC C=CCCCCCCl CC=CCCCCC CCC=CCCCC CCCC=CCCC CCCCC=CC=O CCCCC=CCCl CCCCCCC=O CCCCCCCC CCCCCCCCl ClCCCCCC=O ClCCCCCCC O=CC=CCCCC O=CCCCCCC;22 1 2 1 2 24 1 3 4 37 2 1 5 1 2 3 54 2 5 2 6 1 6 71 5 6 4 4 3 1 7 79 7 1 1 10 6 4 3 1 8 104 11 17 1 10 8 1 5 1 14 128 10 1 1 1 1
|
|
|
12369
|
|
|
12370 $$$$
|
