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comparison data/SampleFPCount.sdf @ 0:4816e4a8ae95 draft default tip

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author deepakjadmin
date Wed, 20 Jan 2016 09:23:18 -0500
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-1:000000000000 0:4816e4a8ae95
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
252 > <Fsp3Carbons>
253 0.48
254
255 > <Sp3Carbons>
256 12
257
258 > <MolecularComplexity>
259 67
260
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 $$$$