Mercurial > repos > deepakjadmin > r_caret_test

comparison mayachemtool/mayachemtools/data/SampleFPBin.sdf @ 0:68300206e90d draft default tip

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author deepakjadmin
date Thu, 05 Nov 2015 02:41:30 -0500
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comparison
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-1:000000000000 0:68300206e90d
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;1010100010010100000100101010001110000001001100000100000100000100001001011001000001000001100000101010100000100111000000011010000010000001000000010000101010100100010000000001110011110001001000000001000010000000001000000011000010000000001010000000011001100001110000000100001000000000000000000000000100001101010001000011011101101000100100001011000010000000000000100011000000001100000001000000001100000000001010101100001000100000001100000010000000000000010110100000000000010000000000010100000000010000000010011000000000100001000000000011000110010100010100100111110001010000000010100000000000000100001000000010001000001101110000000001000000100001000000100000100000000110000111000011100000000001010110000010000011000001000000100001000001100100100000000000000101000001010011001001000000100000000000010100100000001000000101001001000000100000000000001010000100010110000000010001001010011100001000001100001000010001101001100000000001000010100011000100001011000000000100000010000000110000100110100000000000100111000010000100011010000011
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0100001000000100000000100100101010010010000000011001001101000000011000001110000000001000001101000000000010010000000000000001000110001001000110000001100000000011000000000000000010000010000000101000001010000101000000000011000000000000010000000000000000000010000001000100000010000000101010100010000100001100000100001000000010000000000000010001000110010010000000010001000110000100000000000000100001000101000000000000101010101000100100000111000010000000000010000000000000100000011000001011000000000100000000010000000001100000011000010000010000001001000000100100000010101000011000001010010000000000000000000010000000000000011000100001000000010000000010000010000000000100100001001001001000001010010000000001100000001000010010000000000000000101000000011000000000101000000010000110000000110000000000000001100000000000000000000100000000001010100000000001111010010000000100000101010010001000000000000000000000000000001000000000001010000010010000000000001000000101000100000000011000000000000000000000000001000010111100000000000000000011
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0001001000000000010000100010000110001000000100001000001100010000000010000100010000001000001000000000110000000010001000000000001010001011101001010000100010000010010000000100000000110000101000010100100000100000100000000011000000000000100010000000110100100000010001000100010001000001000000100000000100011000010110000000000001000000100000000001110110010000000000000111010001010100000000000000000110010000000110001000000000100000001000000110100000000010010100111000000000000000101000010001000100010000000000011000001100100000001000001010100010000000100000100000110010101000000000100001000000000100000000000011001001001001000110000001000100100010001000000011000000101110000100101000000000000100000110000110001011100000000100000000001011000101100000001010000001100000000000000000100000110000000000010100000000010000000000000110000000001000000001000000000000010000000001010111000010000100000010000000100010001001001010000001001001000101100010100101101001000000100110000000010100010000000110000001000001101110000001100001010100000100
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0100000000000000000000000100001000010010000000000101001001000000000100001000000010000100001001000000000010000000000100000000000010001001000110000000100000000011000000000010000000000000000000001000000010000000000010000001000000000000100000000000000010000010010001001100000010000000001010100000010000001100000010010000000000000000000000000000000100010010010000000001000100000000000000001000000000000100000000000000000100101000000000000110000000000000000011100000010010100000000000000000000000000000000010000000000001100100100000010001000001000100000000000100000010000000001000010000010000000000000000000110000000000000000000000001000000100000000001000000001000000000000000001000000000001010010000000100000000001000011010010000010000000111000000010000000000001000010000000011001000100000000000000000010000001001000000000100001000001000000000000000000001010000100101010000010011101000000010000001000000000010000000100000001100000010010000000000001000000001000000000000001000000001000010000000000000000010000000000000000000010010
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000000000000100010100100100000000000110100000000000000000000000100000100010000100000010000100000000000000110000000000000000000000000000000000010110010000000000001000100000000101000000100000001000011000000100010000000100000000010000010000000000000000000000100010000000001000000100000000000001000000101000000000000100000000100000000000000000010001100000010110010011100000010000000000100000000001000001000000010111000000000000010000010000000000000000001000110100000001000010000000110100010101000000000100000000000010000000000100000100000010000100100110000011000000010100100000000100000000000000000101000100010001000110000000010000001100101101001000010100100000101101000000000100010100010000010000010000000001000000000001001000110101000000000000001100100000000000001000000010100000100000100001101100000100000011010000000100000000000000001000010100000001000000011000001000000000000000100000000001000011000000000000000000001100010000101010001100001000100001001010000000001000100001000000100000110000000001000010000000000
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;1001001010011000000010100100001100010010000100010000001001001000000000000110000000101010001000000100010010000001100111001000000010011001000100001101100000000011001000000101000000110000000010111101000100100100000101110011001111111000000011000000010111000110000001010110010001000000101001100010001010000000000110010110010011000000100000011011110001010010001000000011000101000110000100000001010000010000001000010100000100110000001010100111010000000000000010010000000011100000001000001000110000000110000000100000101000100000010011110010001000001000100000110100100001000101001000000100000001000100000010000010000100001000100100100001000010100000010010110000000000000110100100001000000100001010110011001010101000110000010000001010000100010111100111111101000000101001000000000000000000100000001100010000000000100000000000000000000010011010000010000000100000011000100100010111000010001100011000000010100001010110001010100000001100000111110000000001100010001010101101001010001000000001000010000000100001100111011000011000000101000001
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000100000000000010011000000000000000010000001001000000000000000010000010000000001010000000000010000000000110000000000000001000000000000000000000000001000000000000000010000000100000100100010000000111000000000011000000000000000000100010110000000010000001000100000010000000001011000000000000000100000000000000000000000000000000000100000000000000101000000000000000000000000000000000100001000001000000001000100010100000000100000100000001001000000010000000010100100000001000000001100000000000000000010000000001000000100000000000000000001000000100100100000010001100001000000000010000000000000000000010000000000010010000100001011100000000000000001000000000000100100001111000000000011010010000000000010000000000000110000000000000000100101000000000000000100000000010000010000000110000000100010010100000000000000000000000000000001010000000000011100000000000000001000001010000001010000000000010000000001010001000000000010000000010010000000000001000000001000100000000000000000001000010001000001001000010001100000011000100000011
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;1000000000000100000000000010001000010010000000010000001001000000000000001010000000000000001001000000000010000000000010000000000000001001000110000000100000000001000000000000000000000000100000101000010000000001000000000011000000000000000000000010000000000010000001000100000000000000001010000000000000010100100000010000000000000000000000000000000000010010101000000000000000010000001000000000110000000001000000000000101010101000000100000100000010000000000010000000000100000000001000000001000000000000000001010000000001100000000000010000000000000000000000100100000010001000000000010000000000000000000010000010010000000010000000100001000000000000000000000000000000000100000001101001000000001010010000000000000000001000010010010000000000000100100000000000000000100000000000000010000100110000000100010000010000000001000000000100000100001010000000000000100000010000000101000001010000001000000000000000000000001010001000000000000000000011110000000000000000000000100100000000001000000001000000000000000000000010000100000010000000000010
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0001001000000000000001001000000000000000000100011000001001000000000000000100010000001000010000000000000010000000100101010000000010001000000000000000000000000010000000000000010000100000000000010001000000000100000000000011000010000000010010000000000101000000000001000110000011010000000000000000000000000000000110000000000001000000100000000001100000010000000000000010000000000100000100000000000000000000000000100000100000100000000000000000100000000000000100000100000000100000011000000001000000000000000000010000001000000000000000000010000000001000000000110000000000001100000000000000001000000000000000000110000000000000000000100001000010000000000000000000000001010100000000011000000001001010010010000000100000100000000000000000000000000100000000100000000000101010001010000000000000110000000100010000000000000010010000000000000100001010100000000000110010010000000000010001000000001100000000000000100000000100001010000000010000000101000000000000000000000100000100000000010000000000000010000000001000000010001100001000101001000001
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000000000000001110011000010000000000011000001001000000000000000100010000001000001000000000000010000000000110000001000010001000000100000000100000000111000000000001000010000000100000000000000000000000000000000011001100000000000000000000100000000000000001000100000010000000001000100000000000001000000110000000000000000000000000000000000000010010001000000010000100000100001000000010000000000000000000000000101100100000000000000110000001000000000010000100000100101000011000000001000000000000000000010000000100100100001000000000000001000000000000100000000000100000001100000000010000000000000000000010000000001000000000100001000000000000010000000000001000010100001000001000000000001010010000000000000001011000010100001000000000000101000000010000000000101010001010000000000100110000000100000000000000000000000000000000000000001010000000000001100010010000000000001001000010001000000010000000000000000010001000000000011000000001110000000000000000000000000100000000001000000001000000000000000001000110000100000000000001000000
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000100000000001000000100000001000000010000000000000000000000000000000000000000000000000001000000000000010000000000010000000000010001001000010000000100000000011000000000000000000010000000000001000000000000000001000000000000000100010000001000010000001000000000000000100000000000000001010000000000000000000000000010000000000000000000000000010000000010100000000000000000001000000001000000000000000010000000000000100000000001000000000011000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000010000000100000000000100000010000100000000000100000000000000001000000000000100000000001000000000001000000000000000000000000000000010000000001011001000000010000000000000000000001000100000000000000000000100000001001000000100000000000000000000000000000001000000100000000010000000001000000100000010000000000000000000000000000000100100000010010000000000000000000000000000000000000001000000000100000000000000000000001000000001000000000000000000010000000000000000000000000000000000001000000000000010
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000000000000000100010000000110000000000000000000000000000000100000000000000000001000000000000010000000000000000000000010001001000000000000100000000001000000000000000000000001000000001000000000000000000000000000000100000000100000000000000000000000000010000110000000000000000000000000000100000000010000000000000000001000000000000000010000011000010000000001000000000000000000000000000000000001000000000000000000000000000100000000000000000000000000010000010000000000000000000000000000000000000000100000000000000000000000000001000000000000000000100000000000010000000000000000000000000000000010000000000010000000010000000000010000001000000001000000000000000000000000001000000000000010000000000100000000000100000100000000000000000101000000000000000000000000000000100001000000000000000000000000000000000000000000000000001000000000000000000000000000000000000100000000000000000000000000000000000000010000000000000000000000000100000000000000000000000000000000001000100000000000000000000000000000000010001000000000000000000000
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000001000000000000001010000010100000000001000000000000000000100000100000000000001000010000000010000000000000000000000011001001000110000000100000000011000000000000000000000000000000001000000000000000000000000000000000001000000001001000000000000000000000000100000000000000000010100000000100000000000000000000000000000000000000000000000100010010000100000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000010000000000000000000100000000000000000000000000000000000100000000000000000000100000000000100000010000000000000000000010000000000000000000000000000000010100000000000000000100000000000000000000000000000000000001001000000000010000000000000000000001000000010010000001000000101000000000000000000000000000000000100001000000000000000000001000000001001000000000100000000000000000000000000000001000000000100000000010000000000000000000000000000000000000000000000000000000000000000000000001000000001000000010000000000001000000000000000000000000000000000001000000000000010
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000001000000100000000010000010000010000001000000000000000000100000000110000000001010010000000010000000000000000000000010001001000110000000100000000011000000000110000000010000000000001000000000000000101000000000000000100010100001001000000010000000010000000100000000000000101010100000001100000000000000010000000000000000000000000000000110010010000100000010000101000010000000000000000000010000000000000000000000001000000110010001000000000000000000000000000000000000000000000000000000100000000010001000000000000000000000000000000000000100000000000100000010000000100100000000000000000000000010000000000100000010000000000000000000000000000001000000000000000010000000001001000000010010000000000000000000001000010000000000000000000101000001001000000000000000000000000000000000000000000000000000000010000000000000010100000001010000000010000000000000000000100100000000010000000000000000000000000000000000000000010000000000000000000000000000001000001001000000001000001000010000000000000000000000000000000000101000000000000010
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0100000000001001000000110010000000010010000100010001011001100000000010001001001000000010001001000101010011010000000110000000100110001001000100100000100010000011101000000110100011010010100000001001000110100100100000000011000100101110100110000100000101000000000001100100010000100000101000100100000000010000100000110000000100000110000001000111000110010100001000000001000001010010000100000000000000110000000000000101101000110000000110010111000010001000011011100000010110110000001000100001000100000010110001110000001000000100000000011011000001101101000000100000001010000110000000000000010010010000000000000010000100000000000000100001000100000000000001010000011000110100010100001000000100011110110001010000000000010000010000000000000000000101000001101000000010101001000110000000001111110110000100110000000000000001101010000110000011011111000000000000101001000000101100000111000010000000101010100000000000000111001000010000010000110010110000000000111000000001010101100000000000000001001010100000000001010010001100000000100000011001
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000000000000101000001000010010000001010000001001000000000000000000010000000001001001000000000010000000000100000000000000001000000000001000100000000001000000000000000010000000000000000100000000000100000000100011000000000000000000000000010000000000000001000100010000000000000000000000000000000000000000000000000000000000000100000000000010000010000000000011010100000000000000000000000000000000000000000000100000100000000000000100000000000000000010000100000000000000001000000001000000000000000000010000000000100000010000010000000010001000000000100000100000000000000000000000010000000100000000000011000000000000000000100001000000000000000000000000000000010100000001001000000000001010010110001000000000000000010000000000000010000100000000000000000001100010001010000000000000110010000000000000000000000000000000000100000000001010010000000000100000010000000100000001000000001000000000000001000000000000001000000001000000000000010000000000001000000000000100000000001001000000000000000000000001001010001100000000000001000001
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000100010001100000000001010101000000000000000011010011000000000000100110100011100001000001101000010000010001000001110001001100010001000000001000100000000100111000000000000000001000100000000000100001000000000001010100111000110000000000000000000001010000010000001100100100011000000000001100000000000100000001110000000000100000000100000000000010001010010000000000010100100001110000001000000100000000100000000000000100001110000110000100010100010000000000010000100000010001000011000001011000000000100001000010001001100000000011001000000100010000010000000110000100000110000000000000000000000001000000000000010001000000000000111100001000000000000011000111010100000010110000000011000110000001010010010001011100100010010010000001000000100000111000010011010000001100011001000000100000000110000000100000110100000100010000000000000000000000010000000001000100010010000000000000001000010001000000000000110000000000000001000000000000100000000010100010001000000010110100100001100010100000001000010000000100000000110000100001010000001000000
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000100001000100000110000010000000000010000001001000000001000000010000000000000001000000000000010000001000000000000000010001000000000000001100000000011000000000000000010000000000000100000000000000101001000000011000000000000000000000000100000000000000000000100000000000000001010000000000000000000000000000001100001000000000000010000000000000000000000000000000000000000000000000000100001000001000000000000100010100000000100000101000001000000000000000000000000000000001000000001000000100000100000010000000000000000000000000000010000001011000000100100000010000000000000001000010000000000000000000010000000000000010000100001100000000000000000000000000000000110100001001000000000000010000100000000000000000000000000010000000000000101000000001000000000100000000010000000000000110000000000000000100010000000000000000000000100001010000000000001100000000000000000000001010000000000000100000000000000000010001000000000010000000000010000000000000000000000000100000000000000000001000000001000000001000010001100001001000000000011
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0100000000000001000000001010001000010110000000010000001001000000000000001000010001000000101000000000100011000000000110000000000000001001000000001000100010000011000010000000000010010000100000001000000000100100000000000011000000000000000010000010010000000000000001000100000000000000001000000000000000000000000000010000000000000000001101000000000010010110001000000010000000000100001000000001000000000000000001001000101000100000000100100101000000001000000010000100000100000000001000000001000000000000001000010000000000100000000000110000001000001001000000101100000000011000000100000000010000000000000000001010000000000010000100110001000000000000000000100000000000010100000000101000000000001010010000000000000011000000010000000000000001000100100001001100000000100010001010000000000100110000000100000000001000000000000000000001000000001001000000000000100000010000100100000011000000001000000000000100000000001000101000100000000000000010010000000100000001000000100100001000001000000101000000000000000001000010001100000000000001000001
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0100000000000100000000000000010000010010100000010000001000000000000000000010000000000001001001000000000010000000000000000000000010001001001010000000100000000011000000000000000010000000000000100000000000000001001000000011000000000000000000000000100000000000000000000100000000000000000010000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000100000000001000000000000100010101000000100000101000001000000000001000000000000000000001000000001000000000000100000010000000000000000000000010000000000000101000000100100000110000000000000001000010000000001000000000010000000000000000000100001000000000000000000000000001000000110000001001001000000000010000000000000000000000000000000000000000000000100000000000000000000100000000010100000000000110000000000001000000010000000000000000100000000001010000000000101100000000000000100000001010000000000000010000000000000000000001000000000010000000000010000000000000000000000000100000000000000010000000000000000000001000010000100001000000000000010
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000100010001100001000001000101100000000000000011010001001000010001000010110010110001100011011000100100010000000001100001001000110001000000110000101000000100111000000000000001001000100000000000100000000000100001010100111000100000000000000000100001000000010000001000100100011100000000011110000000000100100001110000000100000010000100000010000010001010010000000000010100100010110000101000101100101100100000000000001110001111000110000100011100000001000000000100100000010101000011000001011000001100000000000011000001101000000111001000000100010001110000000110100110010111000010000001000100010101000000000001110000000000000011111100001000000110000010000111000100100010110100010011000100000001010010010011011100100010000010010001000000000000111000010111010000001100011001000000110000100110010001100000010100000100010001000000000001000010010000000000000110011010100101001000001010010001000000001000110000000000100001000100000010110000010010100000011000000010010101100100100000100000001000000000001100000000110001100001010000001010011
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000100000001001000000100000001000010010000100000000010000000000000000100000000000000010001000000000010010000000000000000000000010001001000110000000100000000011000000000100000000010000000000001000000000000000101000000000000000100010000001000000000001000000000000000100000000000000101010100000000000010000000000010010000000100000000000000010000000010000000000000000000001000000000000000000000000010000000000000100000000001000000110011001000000000000000000000000000000010000000000000010000000000000000000000000000000000000000000010001000000000100000000000100001010000100000000000100000000000000000010001000000100000000000000000000001000000000000000000000000000000010000000001011000000010010000000010000000000001000110000000000010000000101000001001000000100000000000000000000000000000000000000110000000010000000001000000100000011010000001000000000000000000000100100000010010000000000000000000000000000000000000000000000000000000000000000000000001000000001000000000000000000010000000000000000000000000000000000001100000000000010
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0101001000000001100000100110011000010010010100010101001001101000000001001100000000111010001001000000101010010000000010000001000010001001100100000000101010100011000000010100000111110000100000001001001110100000000000000011011000101110100000000010110100000000011001100100000011010000001111100001000000011000100110011000000011001000100000000001110100010000001100000011001001000100101000000011000000010010000000000000100000101000000100110100001101000000000011000010010101001001011000000001100000000000000000011000001010000100000000111010001001000000001000100100000000101000001000000000111100000000000010010010000100000000000101100001000100000000000001100000001110000110001100101000000010000011000000000000000001101000010101000001000000001101100001001000000010100001000010000000001100110100010100010000000000000000000000000100000000001010000001000001100000010010100100111101010000011100000010000010100010001000001010000000011000000110010000001100111000000011100100010001001001001010010010000000000001000010000100001010000000000000
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0100000000001001000001110010000000010010000100010001011001100000000010001001001000000010001001000101010011010000000110000000100110001001000100100000100010000011101000000110100011010010100000001001000010100100100000000011000100101110000110000100000101000000000001100100010000100000101000100100000000010000100000110000000100000110000001000111000110010100001000000001000001010010000100000000000000110000000000000101101000110000000110010111000010001001011011100000010110110000001000100001000100000010110001110000001000000100000000011011000001101001000001100000001010000110000000000000010010010000000000000010000100000000000000100001000100000000000001010000011000110100010100001000000100011110110001010000000000010000010000000000000000000101000001101000000010101001000110000000001111110110000100110000000000000001101010000110000011011111000000000000101000000000101100000111000010000000101010100000000000000111001000010000010000110010110000000100111000000001010101100000000000000001001010100000000001010010001100000000000000011001
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0100000000000001000000001010001000010110000000010000001001000000000000001000010001000000101001000000100011000000000110000000000000001001000000001000100010000011000010000000000010010000100000001000000000100100000000000011000000000000000010000010010000000000000001000100000000000000001000000000000000000000000000010000000000000000001101000000000010010110001000000011000000000100001000000001000000000000000001001000101000100000000100100101000000001000000010000100000100000000001000000001000000000000001000010000000000100000000000110000001000001001000000101100000000011000000100000000010000000000000000001010000000000010000100110001000000000000000000100000000000010100000000101000000000001010010000000000000011000000010000000000000001000100100001001100000000100010001010000000000100110000000100000000001000000000000000000001000000001001000000000000100000010000100100000011000000001000000000000100000000001000101000100000000000000010010000000100000001000000100100001000001000000101000000000000000001000010001100000000000001000001
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000100000000000010000000100001000000010000000010001011001000000000000000100001000001000001001000000100000001000000000001001000010001000000100000010100000000110000000000001000000000000000000000000000000000000000000000001101110000000000000000000010010000000000001100100000010000000000000100000000000001000000100000000000000000000000000000000000100010000000000000000000100001100001000000010000000000000000000000000001000100000100000000110000000000000000010000000000000101000010000000000000000010000000000000001000100000000001000010000000000000100000000000000000000100000001000010000000000000000000000000010001000001000000000000001000000000000010000000000000000000000000000001000010000000000000000001000000000011010010100001001001100000101000000010000000000001000000000100000000000100000000000000000100000000000000000000000000000001000000000000000000000000000000100000100000010001000000000000000000000000000000000010000000100000000010000000000001000000000000000000100001000100000000000000000000000000110000000000000000000000000
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0100000000000000010000000010100000100100100010011000000001100010001000000001011000001001011010000100000010101000000010000000000011001001001110000001100000000011001100000010110011000010100000000000000000000110000010000011000000000000100000100010001111000000010001100110011010100000000010110001001000011000000001000001001000000010000000010011000000010000001000000100000000010000001100001000000101110010000000000001111000101000000100000011000001001101000000001100010110100010001000100011000100001000100011011000001000000010110000010000100001001111000000100100000110000000001000001010010010000001000000000000000100000010110000110001000100100010000001010000011001010100101001001011000000010010000000000000100000001000001010011000000000000111000000100000100000101010000010100001000000110000000100111000100001001001100000000110010100001010100000000001111001001000011100010011010000100000100000100000000000001100001000100010011101000010000000100000010000000000000100010000010000000001011010001001000001010010101110000000000010010011
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0001001010000110000000100010010100000000000101011000001000000000001000011111100100001100001000000000000010000000000010011000010011001000100100100000000000000011001000000110100010100001100000100100000000000011001000101011001000000000000000000010111010000010000001000110110010000000010010100000000000100100000110000000000001000000101000000001100010010000101000000011010101000100001000000010110000000101010000001000100010101000001100000111000011000000000110000000000100000001011000010001000000000001100010011000000000000000011000010010001000010000000000101100100010001000000000001000011000000100010000000010000000000000000000100001001000000000100000000000000000000110001101101000000000001010010110001010100001100000000110000000000010000101100000000000100001110001000110001010100100110010000100010000010010100100010010000100010000011010010100000001100010010000000010110001010010001100010001001000100000001000001010000000011000000110000000000100110110101110100110000000000000000001000010000001101101101110000100001000001000000010
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0100000000000001000000001010001000010110000000010000001001000000000000001000010001000000101001000000100011000000000110000000000000001001000000001000100010000011000010000000000010010000100000001000000000100100000000000011000000000000000010000010010000000000000001000100000000000000001000000000000000000000000000010000000000000000001101000000000010010110001000000011000000000100001000000001000000000000000001001000101000100000000100100101000000001000000010000100000100000000001000000001000000000000001000010000000000100000000000110000001000001001000000101100000000011000000100000000010000000000000000001010000000000010000100110001000000000000000000100000000000010100000000101000000000001010010000000000000011000000010000000000000001000100100001001100000000100010001010000000000100110000000100000000001000000000000000000001000000001001000000000000100000010000100100000011000000001000000000000100000000001000101000100000000000000010010000000100000001000000100100001000001000000101000000000000000001000010001100000000000001000001
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000000000000000100011000010010000000011001001000000000000000001100000000001000001001000000000010000000000000000000000010001001000110000000100000000011000000000001000010000000000000001000000010000000001000000011001100000000000000000000100001000010000001000100000010000000000010100000000000001100000110000000000000000010000000000000000100010010000000000000000100000100000000000010000000000000000000000000101000101000000000000111000001000000000010000000000100001000011000000001000000000000000000010000000000110000000000010000000001000001000000100100000010101000000000010000010000000000000000000010000000001000000000100001000000000000010000000000000000000110000000001001000000001010010000000000000000011000010110001000000000000101000000010000000000101000000010000010000000110000000000000000000000000000000000000100000000001010000000000001100010110000000100000001010010001000000000000000000000000000001000000000011000000010010000000000011000000001000100000000001000000000001000000000000001000110000100001000000000000010
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000000000000000000000000010000000100000000001000000000001000010000000000000000001001000000000000000000000000010000000001001000000100000000100000000000000100000000000000100001000000000000000000000000000000000011000000000000000000000000010010000000000000000010000000000000000000000100000000000000000000000000000001000000100000000001000100000000000000000110100000001000000000000000000000000001001000000000000000100001000000000110000001000001000100000000100000000000000000000000000000010000001000010000000000000000000000010000000000000000000000100100000000000000000000001000001010000000000000001010001000001000000000000001000000000000000000000010000000010100000001001000000000001001000000000000000000000010000000000000000000000100000000000000000000000000000001000000000000100001000001110000100000000000000000000000000000001000000000011000000000010000000100010001000010011100000000000000000000000000001000010000000000000000010000000000000000000000000100000001001000000000000010000000001000000010000000000000001000000000
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000001000000110000001000000010000000000001000000000000000000000000000000000000001000000000010010000000000000000000000010001001000110000000100000000011000000000000000000010000000000001000000000000000001000000000000000100010000001000000000000000000000000000100000000000000101010100000000000000000000000010000000000000000000000000000000100010000000000000000000001000000000000000000000000010000000000000000000000001000000010010001000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000000100000010000100000000000000000000000000000000000000000100000000000000000000000000000000000000000000000000000010000000001001000000000010000000000000000000001000010000000000000000000101000001001000000000000000000000000000000000000000000000000000000010000000000000000100000000010000000000000000000000000000100100000000010000000000000000000000000000000000000000000000000000000000000000000000001000000001000000000000000000010000000000000000000000000000000000001000000000000010
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000110101000000110000100000000010000000000001000000000000000000000000000000000000001000000000010010000000000000001000000010001001000100000000100000000011000000100110000000010100000000101100000000000000100001100000000000100010000001000000000000000000000000000100000001000000101000100000000000000000000000010000000000000000000000000000000100010000000000000000000101000000000000000000000100010000000000000000000000000000000110010001000000010010000000000000000000000000000000000000000000100000000000000000000000000000010000100010000000000000000000000000100000000100000000000000000000000000000010000000000100000000000000000000000000000000000001000000000000000010000100001000000100010010000010000100100000010000010000000000000000000101000001001000000000000000000000000000001000000000000000000000000000000000000000000000000001010000000000000000000000000000100100000000000000000000000000000000000000000000000000010000000000000000000000000000001000000001100000000000100000000000000000000000000000100001000000000000000000000000
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;1010000100000000011000001111010100010100000100001001000000110000000000001000001000000001001000000000000010000010000000001000000010001001000100010000101010100011100000000000000000000001101000100000000100000000000000000001100101100000110011001000010100000001010110010110000110000000010010010000000000011000000000000000001100001000100000000001011001011000010100000011000010000100000100101100010000000110100000100001000000111100000100000000100000010100000000010000010101001100000000010000001100001000100000100101000000000000011000001001000011000011000000100100111000110000011000100100000000000000010110100100000000000100001010000001110001001000000101000000000000001000000000011000000100001010010010000110011010001000000110000000000010001101000000000000000000001100000101100001001010100001000010000010000010001000010000010100001000001000100010000100000000000000000000010001110001101100010000000000000000000000000010000110010000000010011010000100000111010000000111001010100000010011000001001000000000000100001010000101010000000010
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000101000000110000001000000010000000010001000000000000000000000010000000000000001000000000010010000000000000000000000010001001000110000000100000000011000000000000000000010000000000101000000000000001001010000010000000100010000001000000000000000000000000000100100000000000101010100000000000000000000000010000000000000000000000000000000100010000000000000000000001000000000000000000100000010001000000000000100011001000000110010001000000000000000000000000000000000000001000000001000000000000000000010000000000000000000000000000100000000100000000100100000010000100000000000000000000000000000000000000000100000000000000100000000000000000000000000000000000000110000001001001000000000010000000000000000000001000010000010000000000000101000001001000000000100000000000000000000000010000000000000000000010000001000000000100000100010010000000000000100000000000100100000001010000000000000000000000000000000000001000000000000000000000000000000000001000000001000100000000000000010000000000000000000000000000000100001000000000000010
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000001000000100000001000000010100000000001000000000000000000001000000000000010001000000000000010000100000000010000000010001011000010001000100000000011010000000000000000010000000000001000000000000000001000000000000100100010000101000010100000000000000000000100000000000000001011000000000000000000000100010000000000000000000000000000000000010100000000000000000011000000001000010000000000010000000000000000000000011100000100010001000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000100000010000000100000000000100100011000110000000000000000000000000001000000000000100100000001000000000000000000100000000000000000000000010000000001001001010010010000000000000000000001000000000010000000000000100000001001000000000000100000001000000000000100001000000010000001010000001000000001110000010000000000000000000000000000000100100000000010000000000000000000000000000000000000001000000010100000000000000000001001000000001000000000000000000010010000100100001000000000000000000001000000000000010
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000001000000100100011010000110000011000001000000000000000100100000000110000000001010010000000010000000100000000000000011001001000110000000100000000011000000000110000000010001000000001000000000000000100010000000000100101010100001001000000010000000010010000110000010000000101010100100000100000000000000010000000000001000000000000000010110011010010100000011000101000010000000000000001000010000000000000000000000001000000110010001000000000000000000010000010010000000000000000000000000100000000010100000001000000000100000000001000000000100000000100100000010010000100100000000000000000000000010000000000100000010010000000000010000100000000001000000000000000000000000011001000000010010000000000000000000001000010110000010010000000111000001001000000000000000000000100001001000000000000000000010000000000000000000010100001001010000000010000000000001000000100110000000010000100000000010000000000010000000000000110000010100000000001000000000011000001001000000001000101000011000000000000001000000000000001000100000000000010010
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000001000000000001010000000000000000100000000010100001001000000000000000000000000000000010000000000100011000000000000010000000000000000000000000000000000000000000000000100010000000010001000000000000000000101000000001010100100000000010000100000100000000000101000000110001000000000000000000000000000001100000000000000000000000000000000010000000000000000010000000001000000100001100001000000000000000000000000001000000000000001000000000000100000000000000100010010000010000000001000000000000000000000000000110000001000000000001000000000000000001000000001100000000000000000000000000000001000000000101000000100000000000000000000100000010000000000000000000000000000000101000010001000000000000010000000000000100000100010000000000000000000000100000001000000000000101000000001100001000000100000000000000000000010000000010000000010001000000110000000000000100000000000100000000011000010001000000000000000000000000000011000000000000000000000100000000000000000000000000100001000001100000000000000000000001100000000011000000000001000000001
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000001100001010100100100100000100000111010000001110011001010000001000000100001000000010000000010010000011000010001000000010001000000000010000010010100011000000000000000110010100101010000100000100000011000000100111001100000000010011000000000000000000000001000100000001000100000000000010000001001000000000010000101000001000000000001000000000001001010000000011000101000100100100000001000100000000001000000000000000100000000000000010000010010010000000010000000001101000001000010000110000110000100000100000101000000000011010000000000010100000000000100100100100110001000000100000010000000000000010000010100000000000000000100001010000000000100000100010010000001110000001001000000000001010100010001001000111000000000110000000000000000100000101100010000000100000001000100001000001010000001000000000000000100000000000000000000100000010000000000000110000000000100000000001000010000100000000010000000000100100001010000000000000100010011010000100010011001010100110101000101000010001001000000000100100000110001000000000100000000000
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000000010000100010000000000010100000010100001000000000000000001000000000000001001000000000000010010000000010000000000000001000001000000000000000000001000000000000000010000000100000000000000000000000000000000011000000000000000000000010000000000000000000000100000000000000000110000000000000011000000000010000000000000000100000000000000000000000001000000000000000000000101000000000000000000000000000000000100000100000000000000000000000000000001100000010000100000000001000000001000000000000000000010000001000000000000000001000000000000000000000100100000000001000000000000000011000000001000000000010000000000000000000100001000000000000000000000000100000000100000000101000000000001110010000000000000000000000000010000000000000000100100001000000000000100000000010100010000100010100000100001000000000000000000000000000000000000010000000000000100000000000100000000101000000000010000000000000000000011000001000000000000000000000000000000000001000000001100100000000000001000000000000000000001001000000000100001000000000000000
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000100000000000000000100000010000000100000100001001010000000000000000100000000000000010001000000000000011000000000000010000000010001001000000000000110000000011010000000100000000010001000000000000000000000000101000000000000100100010110000001000000001000000001000000110000000000000101011000000000001010000000000010010000000101000000010000010000000011001010000000001000001000000000000000000000000010000000000000100000000000100000010011001000010000000000000010000010000000000000000000000000000100000001000100000000000000000000000010010000000000000000000100100001001010100000000000100000000000000000000000000000100000000000000010000011000001000000001000010000000000010000000001010000000000010000001010100000000000000100100000000000100000100010001001000000100000100000000100001100000000000000000111000000010000001001000000000000010010000001000000000010000000000100100001010010000000000000000000000000000100000000000000000000000110000000000000000000000000000000000101000100000000001000000000000000000000000001001101000000000000010
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000001000000100100000010000010000010000001000000100000000000000000000100000000001010010000000010000000000000000000000010001001000100000000100000000011000000000110000000010000000000001001100000000000100000000000000000100010000000001000000000000000000000000100000000000000101000100000000100000000000000010000000000000000000000000000000110010010000100000010000101000010000000000000000000010000000000000000000000000000000110010001000000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000100000010000000000000000000000000000000000000000000000000000100001000000000010010000000000000000000000000010000000000000000000101000001001000000000000000000000000000000000000000000000000000000000000000000000010000000001010000000000010000000000000000101100000000000000000000000000000000000000000000000000010000000000000000000000000000001000000001000000000000000000000000000100000100000000000000000000100000000000000000
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000100000001100001000000000100100000000000000010000001000000000001000000000000010000100011000000000000010000000001110001000000010001000000100000000001000100011000000000010001001000100000000000110000000001000000010100101000110000000000000000000101000000010000001000100100001000000000011100000000000000000000010000000000000000000000000000000010001010010000000000000100100010000000101000101100000100100000000000000000000111000010000100011100000000000100000100000000010000000000000000000000001000000000000000000000001000000110000010000000000000110000000010100101000000000000000000000000000101000000000000110000000100000000110000001000000100000010000111010100100000010000000001000100000001010010010001010000000010000010010001000000100000111000110010010000001000001000000000011000100100010000100000010000000100000000000000010001000010100000000000000000001010000000001000000010010001000001000000100000000000000000000100000010100000010010100000001000000010010100000001100000100000101000100000001100000000110000000001110100000010000
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000001000000100000000000000010000000000001001000001000000101000000100000000110001000000000000010000100000001000000000011001001000110001000100000000011000000000100000000010000000000001000000000000000101010000001000100101010100101000000100010000000010001000100000010000000001010100000001000000000000100010001000000000000000000000000001100010000000000000000000001001000000000101000000000010000000000000000000000111000000101010101000010000000000010000000010010000000000000000001000000000000000010000000001000000000100000000011000000000110000000000100000010100110001000000000000000000000000000010010000100000000100000000001001100100000000001001000000000000010000000011001000110011010010000010000000000001000001010010000110000000111011001001100000000000000100001000001001000100000000001010000000010001001000000000110010010001000000000001000010001010000100100010000010000101000000000000000000000010010000001110000010100000000000010000000001000000001000000100000000000011011000000101001000000000010000000001001000000010110
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0100100000000000000000000000010000010010000000010001001001000000000000000000000000000000001001000000000010000000000000000000000010001001000100000000100000000011000000000000000010000000000000001000000000000100000000000011000000000000000000000000100000000000000001000100000000000000001000100000000000000000000000000000000000000000000000000000000110010000000000000001000000000000000100000000000000000000000000000000100000100000000000000101000001000000000010000000000000100000001000000001000000000000000000010000001000000000000000010000000000001001000000100000000000000000000000000000010000000000000000000010000000000000000000100001000000000000000000000000000000000100000000001000000000000010000000000000000000000000010100000000000100000101000000100000000000100000000010000000000000110000000000000000000000000000000000000000000000001010000000000001100000000000000100000001000000001000000000000000000000000110001000000000010000000010110000000000001000000001000100000000001000000001000000000000000001000010001100000000000000000001
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000010000000000000101000001000010000000000011000011000001000000000000100010100001000001001000000000010000000000110011001000010011000000100001000100000000111000000000001000000010000000000001101000100100000000010001011101100110001000010000000000001000000000001001100100010000000111101100000000000101000000110010000001000000000000001000010000100010010000000000010000100000100000000000011001000010100000000000000100001100000000010000111000000000000000110010100000011001000011000101001100000000110100000010000100100100010001000010000100000100000000000110110000100110000000000000000000000100000000010000010010100001000100000100001000000000000010000110000000000010100000000011000000000001010110000001001100000010000010000001000000100000101000001011100000000101010011000000100000000110000010010000000000001100000000000000000000011011111000000000000100010010000101100000011000010001000010000100000000000001000001000000000000100000000010001000101000000000010000100000000001000000000000000000000000000000110000100001000000111000010
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000001000000100000000010000010000010000001000000000000000000000000000110000000001010010000000010100000000000011000000010001001000100000000100000000011000000000010000000010000000000001100000000000000000000000000000001100010000001001000000000000000000000000100000000000000101000100000000100000000000000010000000000000000000000000000000110010010000100000010000101000010000000000000000000010000000000000000000000000000000010010001000000000000000100000000000000000000000000001000000000100000000000000100000000000001000000000000100000000000000000000010000000000000100100000000010000100000000000000000000100000010000000000000000010000000000000000000000000000000000000001000000000000010000000000000000000000000010000000000000000000101000001001000000000000000010001000000001000000000000000000000000000000000000000010000000000010000000010000000000010000000100100000000000000000000010000000000000000000000000000000000000000000000000000000100001000001001000000001000001000000000000000000000000000000000000000100000000000000000
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0100000000000000000000000010001000000010000000010001000000000000000010000001001000000000001000000100000010000000000010000000000010001001000110000000100000000011000000000000000010000000100000001000000000000000001000000010000000000000000001000000000001000000000001000100000000000000000010100000000000010000000000000000000000000000000000000000000110010000001000000000000000010000001000000000000000100000000000000000100000001000000000000001000000000000000000000000000100000000001000000001000100000000000001010000000000000000000000000000000000000101000000100100000010000000000000000000010000000000000000000000000000000000000000100000000000000000000000000000010000000110000100001001000000000010000000000000000001001000000000010000000000000101000000000000000000101000000010000000000100010000000100000000000010000001000000000100000000000010000000000000100000000000001100000001010000000000000000100000000000000000001000000000000000000010000000000000001000000001000100000000000000010000000010000000000001000000000100001000000000000010
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0100000000000000000000001000001000010010000000010000001001000000000000000000010000000000001001000000000010000000000100010000000000001001000000000000100000000001000000000000010010000000000000001000000000000100000000000011000000000000010001000000100000000000000001000110000000000000000000000000000000000000000000010000000000000000000000000000000010010000000000000011000000000000001000000000000010000000000000000000100000100000000000000101100000000000000110000100000000000000001000000001000000000000000000010000000000000000000000010000000000001001000000100000000000000000000000010000011000000000000010000110000000000000000000100001000000000000000000000000000000010100000000001000000001001010010000000000100000000000000000000000000000000100000000000000000000101010001010000001000000110000000100000000000000000000000000000000000000001010000000000000100100010000000100000001000000001000000000000000000000000000001000000000000000000010010000000000001000000000000100000000000000000000000000000000001001000010001100000000001001000001
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000101000001000010000100000001110010000000000010000001100001000000001000000010001001000001000011000100110001000000010000000100010001100000100000000100000100010000000100011100010001000110001110000000100000000000000000011000100000000101000100001000100000001000001000100000000000000001001101001010100000000000100000000000000000010000000000000001010010010000000100000010100000100000001000011001000100010111111000000100010100100001000000111100000000000100010000100000100000100111010010001100000000010000000010000000000000010100000100000010000100101000000100010000000010100011010100100010000000000000000100011000001000100000010100001000010000001000001100000000000010100010000001000001000010001000000001101000000001000100000000001000010000101000000000000000010101011000010001000000000111010100000010001000000001000000100000000001000001110000000000000100000000000000001010001000010011010100000000000000010000000001010000000000100000010110000000100011010000000010100000010000100000000000000000001000001000011101100010000000000000000
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000001000000100000000010000010000010000001000000000000000000100000000110000000001010010000000010000000000000000000000010001001000100000000100000000011000000000110000000010000000000001000000000000000100000000000000000100010000001001000000000000000000000000100000000000000101000100000000100000000000000010000000000000000000000000000000110010010000100000010000101000010000000000000000000010000000000000000000000000000000110010001000000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000000000000000000000000000000000000000100100000000000000000000000010000000000100000010000000000000000000000000000001000000000000000000000000001000000000010010000000000000000000000000010000000000000000000101000001001000000000000000000000000000000000000000000000000000000000000000000000010000000001010000000010000000000000000000100100000000000000000000000000000000000000000000000000010000000000000000000000000000001000001001000000001000001000000000000000000000000000000000000000100000000000000000
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;1000100000001010000010000000010100100000001000010010010100001100001000011000000000010000000010101000100000000100100011100000000000000100100110000000000110100001010000001000000100000000100100010000101000000001000000000011000001011001010111000100000000000000001001100000000000101010000101000001001000001000000010000010000110000001001000000000010000000001000000001010001000000100000000000000000101000011001011100001001000110000000101100001010000000000000000010110000001000000001001011000000000000100000001001000001000000000000000101000000000000001000100100000010011010010000000101000110011000000000000100100000000000100010000110001010010000000010001000100100000000110000000001000000001101100100000011001000000001011111100000000000000010100000001000001000010110110010110001000000010000001100000010110000000010000100000000000000101001011000010001001100000010000101000000001000000010100000001000000001001001100111001000001000000001011100000100110000100001100110100010001000000000000000000100100001001011100101000000000000110000000
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;1000000000000000010000001010001000000000000000010100001001000000000000001100010000000000001000000100000010000000000110000000000000001001000000001000000000000000000000000000100010000000100000000000010000000100000000000011000000000000000000000010000000000000000001000100000000000000000000000000000000010000000000000001001000000001000000000000000000000010001000000010000000010000001000000000000000000000000000000000100000100000000000000000000010000001000000000100000110000000001000110001000000000000010001010000000000000000100000000000000000001000000000100100000000001000000100000000010000000000000010000010000000000010000000100001001000100000000000000000000000010100000000101000000000001010010000000000000001000000010000000000000000000100100000000000000000100010001010000000000100110000000100000000000000000000000000000000000000000010000000000000100000010000000000000001000000001000000000000000000000001010001000000000000000000000000000010000000000000000100100000000000000000000000000000000000001000010001100000000000001000001
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000001000000100000001000000010000010000001000000000000000000000000000100000000001010000100000010000000000000000000000010001001000110000000100000000011000000000110000000010000000000001100000000000000101000000000000000100010100001000000000010000000010000000100000000000000101010100000001000000000000000010000000000000000000000000000000110010000000000000010000101000010000000000000000000010000000000000000000000001000000110010001000000000000000000000000000000000000000000000000000000100000000010001000000000000000000000000000000000000100000000000100000010000000000000000000000000000000000010010000000100000000000000000000000000000000000001000000000000000010000000001001000000010010000000000100000000001000011000010000000000000101000001001000000000000000000000000000000000000000000000000000000010000001000000000100000001010000000000000000000000000000100100000000010000100000000000000000000000010000000000010000000000000000000000000000001000000001000000000000000000010000000000000000000000000000000000101000000000000010
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000000000000000010001000010000000000010000001001100000010000000100000000001000011110000000000000000000000010010001001010001000000000000000100000000010000000000000010000010000100000001000001000000000001000000011000000000000010000000010000000000000000001000110100000000000000000100010000000001000000100000000000000000100000000000000000000010000001000000000000110000100000100000000000000000100100010000010001000100000000000000110001010000000000110000000000100100000001000001000000000000000000000010000001000000000001000000000000000000000000000100100000000101000001000000010001000000000000000000010000000100000000000100001000000000000000000000010000000000100001000101000001000000010000000000001000000001000000000000000000000000100100000111000000000101000000000010100000000100000000101000000000000000000110000000000000000101010000000000010100000000000000000000101000010001010000000000000000000001100001000000000000000000001010000000000000000000100000100000000010000000000000010000000001000000010000000100000001000000000
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000000001000100000000010000010100000010100001000000000000000000100000000001001000000000000010000010000000000010000000110001000001100000000000000000011010000000000010000000000000100000100100000000000000000000011001000000000010000000000010011000000000001010110010010000000000100000000000000001000000100010000000000000000000000000000000010010000000000000000110000000100100000000001000000100000110000100000100000100000000000100010000000000000000100010010000000000000011000000001000000000000000000010000001101000000000000110000000000000110000001100100100000100000000001000000001000000101001000000010000000000000000000100001100000000000000000000000000000010100000000001000100001000000000110001000000000100000000000000001010110000101100001100000000001100000000000100100000000110100001000001000000000000000000000000100001000000010000000000000100000000001100000010101000010001000000000000000000001000000001000000000000100000010100000000001000000000100000100000000000000000000000001000000001001001010000100000000001000000000
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000000000000000000001000010010000000000000001001100000000000001000000000000000001001000000100010000000000000000000000010001001000110000010100000000011001000000000000000000001000000001000000010000000001000000001000000000000000001000000000000000010000001100100000000000000000010000000000000000100100000010000000010000000000000000000000000010010000000000001000000000000000000000000000000000010000000000000000000101000000000000100000000000000000010000000000000000000000000000000000000000000000000000000000011100000000000010000000000000100000000000100000010000000000000010000000000000000000010000010000000000000000000000001000000000000000000000000000000000010000000001001000000001010010000000000000000001000010010010000000000000101000001000000000000000000000000000010000000100000000000000000000010000001000000000100000000001000000000000000001000010000100101000000010000001000000000000000000000000000000000000000000000000010010000000000001000100001000000000000001000010000000000000000000000000010000000001000000000000010
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000100000000000000000000010010000000010000001001000000000000000010000000000000001001000000000010000000000000000000000010101001000010000000100100000011000000000000000000000000000000101000000000000001001010000011000000001000100000000000000000000000010001000100100000000000001010000000000000000000000000010001000001000000000000000000000000010000000000000001000010000000000000000000100000000001000000000000100011101000010100000100000000000100000000000010000000000001001000000001000000000000000010010000000000000000000000010000100000000110000000100110000010000000000000000000100000000000000000000010000000000000000000100001100000000000000000000000000000000110000001001001000000000010000000000000000000001000001000010000000000000101001000001000000000100000000000000000000000110000010000000000000010000001000000000100000100001010000000000000100000000000000100000001010000001000000000000000000000001010001000000000000000000000010000000000001000100001000100000000000000010001000000001000000000000010000100001001000000000010
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000010011100001000100111101100110000001100111010001001101000010010110100010100001000011001000000000010010000001110011001010010111000000010000100100110100011011110000000000111000100001000101100000100100000111001100001001100010101010010000000100001000110101001000100000111000000101011000000000000100000001111010010000010100000110100000011010001110110000001000000100100110110001100001001010000110000000001001000100000111000010111101111111000001001000000010010000011111000111000100010100010011100110000000011101000000011111011111010100010000010000010010101110110110000100000000100000010101000000011000010001110000001000011100001000000000000010000111000101010010010100110011000100100011010110110001010100101011001110001011010000100001111000011011110000101010101010000000001000000101000010100001110000001101010001000001100010010010100001000000000000010110000100101000110110110011010000010100000000010000001000000100000010100000000010101000111000000011010100100000000100000011101001000000001100000101111001000101100000101100011
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000100010001100000000001010101000000000000000011010011000000000000100110100011100001000001101000010000010001000001110001001100010001000000001000100000000100111000000000000000001000100000000000100001000000000001010100111000110000000000000000000001010000000000001100100100011000000000001100000000000100000001110000000000100000000100000000000010001010010000000000010100100001110000001000000100000000100000000000000100001110000110000100010100010000000000010000100000010001000011000001011000000000000001000010001001100000000011001000000100010000110000000110000100000110000000000000000000000001000000000000010001000000000000111100001000000000000011000111010100000010110000000011000110000001010010010001011100100010010010000001000000100000111000010011010000001100011001000000100000000110000000100000110100000100010000000000000000000000010000000001000100010010000000000000001000010001000000000000110000000000000001000000000000100000000010100010001000000010110100100001100010100000001000010000000100000000110000100001010000001000000
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000100000000000010011000000000000000010000001001000000000000000010000010000000001010000000000010000000000110000000000000001000000000000000000000000001000000000000000010000000100000100100010000000111000000000011000000000000000000100010110000000010000001000100000010000000001011000000000000000100000000000000000000000000000000000100000000000000101000000000000000000000000000000000100001000001000000001000100010100000000100000100000001001000000010000000010100100000001000000001100000000000000000010000000001000000100000000000000000001000000100100100000010001100001000000000010000000000000000000010000000000010010000100001011100000000000000001000000000000100100001111000000000011010010000000000010000000000000110000000000000000100101000000000000000100000000010000010000000110000000100010010100000000000000000000000000000001010000000000011100000000000000001000001010000001010000000000010000000001010001000000000010000000010010000000000001000000001000100000000000000000001000010001000001001000010001100000011000100000011
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0100000000001001000001110010000000010010000100010001011001100000000010001001001000000010001001000101010011010000000110010000101110001001000100100000100010000011101000000110110011010000101000001001000010100100101000000011000100101110010111100100000101000000000001100110010000100000101000100100000000010000100000110000000110000110000001000111000110010100001000000001000001010010000100000000000010110000000000000101101000110000000110010111000110001001011111100000010110110000001000100001000100000111110101110000001000000100000000011011000001101001000000100000001000000110000000000000011010110000000000000010000100000000000000100001000100000000000001010000011000110100010100001000000101011110110001010000000000010000010000000000000000000101100001101000000010101001000110000000001111110110000100110000000000000001101010000110000011011111000000000000101000000000101101000111000010001000101010100000000000000111001000010000010000110010110000000000111000000001010101100000000000000001001010100000001001010010001100000000001000011001
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0100000000000100000000000000000000000010000000010001000001000000000000000010100000000100001000000000000010000000000000000000000010001001000110000000100000000011000000000010000010000000000000101100000000000101001010100010000000000000000000000000001000000000000000000100100010000000000010100000000000000000000000000000000000000000000000000000000110010000000000000000000000000000000000000000100001000001000000000000100011001000000100000001000000000000010000000000010000000000001000000001000000000001000000010000000000000000010000000000100000001001000000100100100010000000001000000000010000000000000000000000000000000000000000100000000000000000000000000000000000000110000001001001000000000010000010000000000000001000000000000000000000000101000000000000000000100000000010000000000000010000000000000000000000000000000000000100000000000010000000000000100000000000000100000001010000000000000000000000000000000000001000000000000000000010000000000000001100001011000100000000000000000000000000000000000001100000001100001000000000000011
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000100000001000010100000000000000010000010000001000000000000000000000000000100000000001010000000000010000000000000011000000010001001000100000000100000000011000000000110000000010000000000001100000000000000110000000000000001100010100001000000000000000000000000000100000000000000101000100000000010000000000000010000000000000000000001000000000110010000000000000010000101000010000000000000001000010000000000000000000000000000000110010001000000000000000100100000000000000000000000001000000000100000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000100000000010000000000100000000000000000000000000000000000001000000000000000000000000001000000000010010000000000000000000000000010001000000000000000101000001001000000000000000000001000000000000000000000000000000000000000000000000000000000001010000000000000000000000000000100110000000000000000000010000000000000000000000000000010000000000000000000000000000001000000001000000000000000000000000000000000000000001000000000000100000000000010000
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0001001000000000000010001010101000100001100100010000011101000000001000010100110010001000110000000000000010001000001110010000010000001000000000000001000100000001000000000000100000100000101100000110010000000110100010000011000000000000100001100010110110000010010101001110000010100000000010000000000110010000000110000001000001000000100000010001110010010000001000000010000000000100000000000000000101000000010000000000100000100111000000000001000100001000000110000100010110000000001000010011010100000000010010010001000100000000100001000010000000001000000000100100000010111000001000101001001010000000010000010110000000000100010000100001001100101000000100001000000000010100100000111000000000000010010010000000010110111000000010000000000000000100100000000000000000101010100000001011001000110000000100010000100110000100010000000000010000000010000000000000100100010000100001010001010000001110001000000000101001011000001010100000110000000110100000100100001000000101010101000000000000000000000010001000101000000000001110000000001010000011
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;1000100000000000000000000100001000010000000000011000001001101000011000000100001000001000001011100000000010001000000010000001000010001000000100000001100000000111000000000000000000000000000000000000000001100000000000010001001100001001000010000010010010000000000001101100000010100000101000100000000000000000100111001000000000000000000000000000000100010010000000000000000100101100000000000011000000000010000000000000001000100001000000100110001000010001000010000000100001101000010000011010100000010100000000000001100110001000001000010000000001000100000000000100000000110100000000000000010010001100000110000010001001001000000010000001010000000000010000001000001001000000000000001001010001001110010010001000000000011010010000001101000100101101000001110000010000101000000001100000000000100000010000000000100000000000000000000011100000001000000000000000000010010000100100000100000010001000000010000000000000010010000000010001001100000100010000010010000010000000000000000100011000100001000000000000000000000110000000000000000100000010
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000000000000000010000000000000100001010000000000000000000101001000000000001001001000000110000000000000000010000101000000001010001100010000100100000100000000000000000010000000100000000000010000000000000000000010000000000000000000000010000001000100000011100100000000110000000001000000001000010000010000000000000000000000100000010000100000000000101000000000000000011010001000000001000000110000000000000000100000101010000000000000000010000000000000100100000100000000001000010001000100000000000001010000000000010010000000100000000000000000000000100100000000011000000000100000010001000011000000000000000000000010000000100000000000000000101000000001011000000100000000101010000000001010000000000000000001001000000000000000000000000100100000000000000100101000000010100001000110010000000100001000000000000000000000010000100000000011000000000000100000000000001100000001000010000000000000100000000000001010001001000100000000001000100000000000000001000000100100000000000000000000011000000100000011000000000100000010000000000001
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000001000000110000010000000110000000000001000000000000000000000000000000000000001000000000010010000000000000000000000010001001000100000000100000000011000000000110000000010001000000001000000000000000100000000000000100100010100001000000000000000000000000000110000000000000101000100100000000000000000000010000000000001000000000000000010100011000010000000001000101000000000000000000000000010000000000000000000000000000000110010001000000000000000000010000000000000000000000000000000000000000000000100000000000000000000000000000000000000000000000100000000000010100000000000000000000000000000010000000000100000000010000000000010000000000000001000000000000000000000000001000000000010010000000000000000000000000010100000000000000000101000001001000000000000000000000100001001000000000000000000000000000000000000000000000001001010000000000000000000000000000100100000000000000000000000000000000000000000000000000010000000000000000001000000000001000000001000000001000100000000000000000000000000000000000001000000000000000000000
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0100000000000000000000000000000000010010000000000000001000000000000101001000000010000000001001000000000010000000000100000000000001001001000010000000100000001001000000000000000000000000000000001000000000000000000010000001000000000000100000000000000010000010010000001100000010000000000010000000000000000000000000010001000000000000000000000000001000010000000000000000000000000000000000001000000000000000000000000000000000101000000000000000000000000000000000000000010010100000000000000000000000000000000010000000001000000000100000000001000000000110000000000100000010000000001000010000000000000000000010010110000000000000100000000001000000100000000001000000000000000000000000001001000000001010010000000000000000001000001010010000110000000110000000001000000000000000000000000011000000100000000001000000010000001001000000000100010000001000000000000100010001000000000101010000010000100000000010000000000000010010000000100000010100000000000000000000000000000010000000000000000000000001000000001001000000001010000000000001000000010010
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000001000001000000000000000000110000000001000010001001000000000000000000000001000010000001001100000000010000000000000011000000010001001000000000000100000000001000100000000000000000000000010001000000000000000000010000001000000000000100000000000010010001000000000100100000010000000000010000000000000000000000010000001000000000000000000000000000000010000000000000000000100001000000000000000000000000000000000000000000100101100000000000110000000000000000100000000010010000000000000000010000000010000000000000000001000000001100000001001000000000000010000000100000010000000001000000001001000000000000010000010001000000000000000000001000000100000000001000000001000000100000000001000000000001010010000000000000000001010001010000000110000000100000010011000000000001100000001000001000000100000000001100000100000001000000000000100010000001000000000000000010001000000000100010000010010100000001010000000000100100010000000100000000100000000000000000000000000000000000100000000000000000001000000001100000000000010000000001001000000000010
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000001000000110000000000000010000000000001000000000000000000000000000000000000001000000000010000000000000000010000000010001000000100000000100000000011010000000000000000010000000000000000000000000000000000000000000000100010000000000000000000000000000000000100000000000000101001100000000000000000000000010000000000000000000000000000000100000000000000000000000101000000010000000000000000010000000000000000000000000000000010010001000000000000001000000000000000000000000000000000000000000000001000000000000000000000000000001000000000000000000000000000000001000100000000000000000000000000000000000000000100000000000000000000000010000000000000000000000000000010000000001000000000000000000000000000000000000000010000010000000000000101000001001000000000000100010001000000000000000000000000000000000000000000000000001000000000010000000000000000000000000000100100100000000000000000000000000000000000000000000000000000000000000000000000000100001000000000000000000000000000000000000000000000000000000000000000000000000000000000
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000001000000110000001000000010000000000001000000000000000000000000000000000110001000000000000011100000000000000000000010001001000110000000100000000011000000000100000000010000000000001100000000000000101000000000000000100010000001000000000000000000000000000100000000000000101011100000000000000000000000010000000000000000000000000000000100010000000000000000000001000000000000000000000000010100000000000000000000001000000111010001000010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000011000000000100000000000100000010100100000000000000010000000000000010000000000100000000100000000000000010000000000001000000000000000010000000001001000000010010000000010000000000001000010000010000010100000101000001001000000000000000010001000000001000000000000000011000000010001001000000000100000001010000000000000000000000000000100100000000010000100000000000000000000000000000000000010000000000000000000000000100001000000001000000110000000000010000000000000000000000000000000000001000000000000110
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000000000000001010001000000010000000010000001000000000000000011000010000000000001001000000000010000000100010000000000010001001000000000000100000000001000000000000000000000000100000000000010000000010010000000011000000000000000001000010010010000000000001000100000000000000000010000000000000010000000000000000000000000000000100000000000000010000101000000010000100011000001000000000000000000000000000000000100000101000000000000010000010000001001000000100000100000000001000000001000000010000000001010000000000000100000000000000000000000100000000100100000000001100000100000000000000000000000010000010001000000010000000100001001000000000000000001000000000010100000000101000000000000010000000000000010000000010000000000000000000000100100000010000000000100010000000100000000100110000000100000000100000000000100000000100000000000010000000001010100000010000000100001001010010000010000000000000000000001010001000000000000000000000000000010000001000000001100110000000000000000000000000000000001000000010000100000010000001000000
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;1000000000011000000010100100001100010010000000010000001000001000000000000110000000101010001000000100010010000001000111001000000010011001000100101100100000000011001000000001000000010000000010101100000100100000000101110001001111111000000001000000000011000110000001010110010010000000101001100010001010001000000110010110010010000000100000011010010001010010001000000000000101100110000000000001010000010000001000000100000100110000000010100111010000000000000010010000000011000000010000001000110000000110000000100000100000100010010011110010000000100000100000010100100001000101001000000100000001000100000010000010000100001000100000000001000010100000010010110000000000000011100000001000000100001010110011001010101000010000010000001010000100000111000111011101000000001001000000000000000000100000001100010000000000100000000000000000000010011101000000000000000000011000100100000110000010001000001000000010000001000010000010100000000100000011110000000001000010001010101001001000001000000001000000000000100001100111010000011000000001000000
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000000000000000000001000010010000000001000001000000000000000001100000000001000001001000000100010000000000000000000000010001001000110000010100000000011001000000000000000000001000000001000000010000000001000000001000000000000000001000000000000000010000001000100000010000000000010000000000000000100000100010000000010000000000000000000000000010000000000000001000000000100000000000010000000000000000000000000000000101000000000000100000000000000000010000000000000000000010000000000000000000000000000000000000100000000000000010000000000000100000000000100000010101000000000010000000000000000000010000010000000000000000000000001000000000000000000000000000000000010000000001001000000001010010000000000000000001000000010000000000000000100000000000000000000000000000000000010000000100000000000000000000010000000000000000100000000001000000000000000000010010000000100000000010000001000000000000000000000000000000000000000000000000010010000000000001000100001000000000000000000010000000000000000000000000010000000001000000000000010
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;1100000000000000000000100000001010010010000001000000001000101000000101000000000010000010001001000000000010000000000111000000100000001001000110000000110010000001000000000100000000010000000000001000000000000000100010000001000000100100100001000000000111000010010001101100000010000000001010000000010000000100100000110000000000000000010000000100001000010010000000000000000000000000000000001000010000010110000000000000000000101000000000000101000110000000000011100000010010000000000000000010000000000000000010000000001011100100100000010011000001000100000000000100000010100000001000000000000000000000000000000110010000000000000000000001000100100000000001000000001000000000000000011001000000001010010000000000000000001000011010010000000000000110000001000000000010000000100000000011000000100000000000010000000000001001000000000100001010001000000000001100001001010000100101011010010000101000000010000000000000000010000000100000010100000010110000001000000000000011010000100000001000000001000010000001000000000010000000000000000000010010
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000001000000100000000000000010000000000001000000000000000001000000000000000000001000000000000010000000000000010000000010001001000110000000100000000011010000000100000000010000000000001000000000000001101000000000000000101000100000000000000001000000011000000100100010000000001011100000000000000000000000010000000000000000000000000000000100010001000000000000000000000000000000001000000000010100000000000010000000001100000100000000000010000000000000000000010000000000000000000000000000000000001010000000000000000000000000000001000000000000000000000100000011000000001000000000000000000000000000000000000100000000000000010000001000000000000000000010000000000010000000001001000000000010000000000000000000001000001000010000010100000101000001001000000001000100000000000000000000000000000000001001000010000001000000000100000000000000000000000000010000000000100100010010010000000000000000000000000000000000000000010001000000000000000000000000001000000001000000100000000000000000000000000000000000000000000000101000000000000010
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0100010000000100010000001010011000010010000000010000001001000000000010001011011000000000001001100101000010000000100110000000000010001001000000001000101000000101101000000000000010011000100000001100110110000011000000100011000000000100000000000010101001000100100001000100000000000000000010000000000000110000100000010000000000000000000100000000000010010000101000000011000000010000001010000000000000100001000000000000101010101000000100000101000011000001000011000100010100100000001000010001000100001000100001010000000000000000000000011000000001000001000000100100000010001100001100000000010011000000000010010110000000100010000000100001001000000000000000011000011000010100000101101000000000010010000000000000010001001000010100000000000000000100100000000000000000101010001010000000000100110000100100000000000000000000100000000100000100001010000000000111100001010000101100000001010001001010000010100000000000001010001000000010010000000010010000010100001000000001100100000000001000000000000010000010001001000010000100000010100101100000
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0100000100000000000000000000100000001000000000010000001000000100001000000000000000000000001000000010000010000000000000010000000011001000000000000001000000000011000000000000000000000000000000000000000000000100001000000001000000000000010000000000000000100000000001000100000001000000001010000000000000000000000100000001000001001000000000010000000010010010001000000000000000100100000100000000000001000000000000000000000000100000000000000100000000000000000010000000000000100000001000000000000000001100000000000000001000000100000100100000000100001000011000000100100010000000001000001000000000000000000000000010001010000000001000000001100000000000000000000000000000000110110000001000000000000010000000001110000000010000001001000000000000000100001010001000000000100000000000000000000000100000000000010000100010000000010000000000000000001000000000000000000000000000000000000001010000011000000000000000000000000010000000000000000000000000000000000000001000000000000100000000000000000001000000001000000000000010001000001011000010001010
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000001000000110000000000000010000000000001000000000000000000000000000000000000001000000000010010000000000000000000000010001001000100000000100000000011000000000000000000010000000000001000000000000000000000000000000000100010000001000010000000000000000000000101000000000000101000100000000000000000000000010000000000000000000000000000000100010000000000000000000001000000001000000000000000010000000000010000000000000000000010010001000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000100000000000000000000000000001000000000000100000000001000000000000000000000000000000000000000000010000000001000001000000010000000000000000000000000010000000000000000000101000001001000000000000000000000000000000000000001000000000000000000000000000000000000000000010000000000000000000000000000100100000000000000000000000000000000000000000000000000000000000000000000000000000000001000000001000000000000000000000000000001000000000000000000000000000000000000000000
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000100000000000000000100000000000000000000100000000010000000000000000000000000000000000001000000000000010000000000000000000000010001000000010000000100000000011000000000100000000000000000000000000000000000000101000000000000000000010000000000000000001000000000001000100000000000000001010100000000000010000000000010000000000000000000000000000000000010000000000000000000001010000000000000000000000010000000000000100000000001000000001011000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000100001010000100000000000100000000000000000000000000001100000000000000000000001010000000000000000000000000000010000000001010000000010010010000000000000000000000100000000000000000000101000001001000000100000000010001000000000000000000000000100000000000000000001000000000000010000000001000000000000000000000100000000010010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000110
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0100000000000000010000001010011000000010000000010000001001000000000000000001010000000000001001000100000010000000000110000000000000001000000000001000100000000001000000000000000010000000100000000000000000000000000000000011110000000000000000000000100001000000000001000100000000000000000000000000000000110000000000000001000000000000000000000000000010000010001000000011000000010000001000000000000000100000000000000000100000100000000000000101000001000000000010000100000100000000001000000001000100001000000001010000000000100000000000010000000000000001000000100000000000000000000100000000010011000000000000000010000000000000000000100001000000000000000000000000010000010100000000001000000000001010010000000000000001000000010100000000000000000100000000000000000000101010001010000000000100110000000100000000000000000000000000000000000100001010000000000001100000010000001100000001000000001000000000100000000000000000001000000010010000000010010000000000000000000000000100000000001000000000000010000000000001000010000100000000000001100000
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0100000000000100000000000010000000010010000000010001000000000000011000000001001000000000001000000100000000000000000010000000000010001000000100000000101000000011000000010000000010001000100000000000100000000000000000000010000000000000000000000000000001000000000001000100000000000000000000100000000000010000000000000000000000100000100100000000000110000000001000000000000000010000101000000000000000100000100000000000101010000000000000000001000000000000000110010000000100000000001000000001000100000000000001010000000000000100000000000000000000000001000000100001000000000000000000000000010000000000000000000001000000000000000000100000000000000000000000000000010000000100001100001000000100000010000010000000001001000000000000000000001000100101000000000000000000101000000010000001000100010010000100101000000000000000000000000000000000000010000000000000100000000000001100000001000000000000000000100000000000000000001000000000000000000010000000000000001000000001000100000000000000000000000010000100000001000000000100000000000100000000
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000001000000100000000000000010000000000001000000000000000000000000000000000010001000000000000010000000000000010000000000001001000000000000100000000001010000000000000000010000000000001000000000000000100000000000000000100010000000000000000000000000001000000100000000000000001001000000000000000000000000010000000000000000000000000000000000010001000000000000000001000000000000000000000000010000000000000010000000000000000000010000000010000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000001000100000000000000000000000000000010000000000100000000000000000000000000000000000000000000000000000010000000001000000000000010000001000000000000000000000000000000000000000100000001001000000000000100000000000000000000000000000000010001000000000000000000001000000000000000000000000000010000000000100100000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100000000000000000000000000000000000000000000000000000000000000000
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000001000000100000000000000010000000000000000000000000000000000000000000000010001000000000000010000000000000000000000000001001000000000000100000000001000000000000000000010000000000001000000000000000000000000000000000100010000000000000000000000000000000000100000000000000001000000000000000000000000000010000000000000000000000000000000000010000000000000000000001000000000000000000000000010000000000000000000000000000000100010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000000000000010000000000100000000000000000000000000000000000000000000000000000000000000001000000000000010000000000000000000000000000000000000000000000100000001001000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000000000100100000000000000000000000000000000000000000000000000000000000000000000000000000000001000000001000000000000000000000000000000000000000000000000000000000000000000000000
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;1100000010010000000000001010001100010100000000010001001010010000001000001000010001000001101000000000100011000000000110010000000010011101000100001000101010000011000010001100000000000000100000101000010010000001000010000011000111001000100010000010000100000000000001000110100000000000001000100000000000001001010010000001000001001000001000000001000100010010101000000010000100010100001100000000001100000101000010001001101101100100000000010110000000010000000110010101011100100000011000000001000100101000001000010000001000000000000000000010100001000100000000101100000010001001000100000100011000000100000000100110001000000000001100110101000010000000010001100000001000110100000000101000000000101010110000000001000011010000011100011001000001000101100000111100000000101010001000000100001100110000000100010000001000001000111101000011000100101010000000000000100110010000001101000011000011001000000010100100000000001110101000011000001000000010111000000100100001000000100110001011001000000101000000000000001000000110000100000010111001100000
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000000000000000000000000000000000000001000001000000000000000000100000000001000000000000000000010000000000000000000000010000000000000000000000000000110000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000001000100000010000000000000000000000000000000000100000000000000000000000000000000000000010000000000000000000000000100000000000000000000000000000000000000000000100000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000100000000000000000000000000000000000000000000000000100000000000000000000000000000000000000010000000000000000000000001000000000000010000000000000000000000000000001000000000001010010000000000000000000000000000001000000000000100000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000001000000000000000
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000000000000000000001000010010000000000000001000000000000000000000000000000000001001000000000000000000000000000000000000001000000000000000100000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000100000000000000100000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000000000001000000000000000000000000000000000000000000001000000000000000000000000000000000000000010000000000000000000100000000000000000000000000000000000000000000100000000000000000000000000000000000000000000000001000000000000000000000000000000100000000000000001000000000000000000000000000000000010000000000000000010000000000001000000000000000000000001000000000000000000000000000000010000000000000000000000000
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000000000010000000001000010010000001011001001000000000010000000100000000001000001101000010000010000000000000000101000010001001000100000000100000000110000000000000000100000000000000000000001000000000001000000011000100000000010000000000000000000110000001000100000010000000100010100010000000000100000100001100000000000000000000000000000100010010000000000001000100000100000000000010000000100100000000000000001000100001000010000110000010000000000010000000000100001000011000001000000000100100000000000000100101110000001000010000000000000000000000100100000000101000000000000010000000000000000000000010000000001000010000100001000010000000010010000010000000000110000000001000001000011010010000101001000000011000010010001000000000000101100000011000000000101000000000000110000000100000000000000100000001000000000000000000001000001010000000000000100010010000000100000101000010001000000000000000000000000000001000000000000100000010010000000000001001000100000100000100011000000000000001000000000000000110000000001000000000010011
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;1001001000100000100000000000000000000000000100011000001000000000101000010100000000001000000000100000000010000000000000000000000010001000000000000000000001000000000000100000100010100110000000000001000000000000001000101011000000000100000010000000000100000100000001000100100010001000000100000000000000000000000110000000100001000000100100000001100000010001000000000010000010000100000000000000000000000000000000000000000000100000001000000000000000000000000000000001000000000000111000000000010000001100000000100000100000000000000000000010000000000000000000100101000000000000000100000000000001000000000000000010000000000000000000100001000000100000000000000000000000000100000000001000000000001010010010010000000000100001000000000000000000100100000100000000000000100000000001001000100000100000000000010101000000000000000000110000000000000010000000000000100010011000000000010011000000001100000010001010100000000000101010000000000000000100000000000000000000000000000100000000010000000000000010000000000000010010001000000000000000000000
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;1000010000000000010000000010000000000000101000010000000000000000000000000100000010000001000000100100000010000000000010010000101010001000001000000000000000000011000000000010010000000000100000000100100000000000001010000010000000000100010000000010010000000000000001000110000010000000000010000000000000000000000000000000001000000001000000000000000000000000001000000100100000000000011000000000000000000000000000000000101000000000000000000000000000000000000100000000010110000000001000000001000000000000010000010000000000000000100000000000000000000010000000100100000000001000001000001000001000000001000010000000000000100000000000100000001100100000000010010000000000000110000000111000000001000010000000000000000000000000100000000010000000000100100000000000000000100000000000100000000000010010000100001000000000000000100010000000010000000010000000000100100000000010010000000001010000001010000000000000000000001000001000000000010000000001000000000000001000000001000100000000000000000000000000000000001000000000001100001000001000000010
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;1000100000000000000000101000001100010000000000010000001000000000000000000000010001000001101100000001100011000000000110010000000010001000000100000000100010000011000001000010010010000000000000000010001000000000001000000011001000000000000010001000000000000000000001000110100000000000001000100010010000100000000010000000001000000010000000000000000000010010000000000011000100000100000100000000010100000100000100001000101100100000000000100111000010100000000110000100010000100000001000001001000000100000000000010000001000100100100000000000011000000101000000100010000000000000001110000000011000000000000000000010000000000000000100100011000000010001001000100010000000010100000000011000001000001010010000001001000010001000010010000000000101000101001000111000000000101010001011110100000000110000000000000000000000000000000000000000001000001010000000000000100001010000000000001011000010001000000000000100000000001110101000000001000100000011110000000100010011000100000101000100011000100001000001000000001001000010001110010000101001000000
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000010010000000000101000001001010000000000010000001000000100000000001000010000000001001000000001000010100000000000000000000010001000000010010000111000000001000000000000110011100000000000000001000010000000001000001011000000000000100000000000010010000000010001000100111010001000001010000001001000000000010010100000000000000000100000100000000010010010000100000010010100010000000000000100000000000000000000000000100000101011010001101111100000000000000010000100010000000100001000000001000000010000000000010000000000100100010000010001010000000111000000110100100001000000011000000100010000000100000000100010000000001100001000100001000100010001000001001000100000010110000010011001000000001010010111001000000000000001010000001000100010101100000001110000100001100010010010100001000000110010000000100000000010000000000000000000000010001010000000000010100001010000000000011001110010011100000000011000000000001000001000000101000100000000010000000000001000000000000100001100001000000000000110100000000001000110000110001000100001000000
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000100010000000100000100011100110000000000010000011001010000000000000100001000001000001001000000010010001000000110000001000010001001100100001000100010100111100000000001000000000000000000000010000000000001010000010001001110000000000010000000000010000000000001101100000010000000100000100000100000001000000100001000000000100001010000000000000010010000000000000000000100001100000000000010000000000001001000000000111000110100100000000111000001000000000010001000010001101000011000010000000000000110000000000001001100100100001000000000000000000100000000000100000000100000101010100000000000000000000000000010001000001000000100000001000000000010010000100000000000010000000000011000010000100000100000000000000000011010010100001000000110000101000010010000000000001000000011100000000000100000000000000000100000000000001100000000011000001000000000000000000000010000000000000001000010001000000000000001100000000000000000000001001101000000011010000100100000001100000100000000001000110000000000000000000000000110000000000000000001010000
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0100000000000100000000000000001000000000100000010000001001000000000001000010000000000001001000000000000010000000000100000000000010001000001110000000100000000011001000000010000000000001000000100000000000000101001010000011000000000000000000000000000000000010000001000100100010000000000010000000000000000100000000000000000000000000000000000000000000010000000000000000000001000000000000000000100000000001000000000000100011101000000100000100000000000000000011000000010000000000001000000001000000000000000000010000000000100000000000000000100001001100000000100100000110000000001000000000000000000001000000000010000000000000000000100001000000000000000000000000001000000110000001001000000000001010010000000000000000000000000010010000000000000101000000000000000000100000000000100010000000110000000000011000000010000001000000000000000100001010000000000100100000010000000001010001010000001000000010000000000000000000001000000000000000000010010000000000000000100000000100000000001000000000000010000000000000000010001100001000000000000011
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000000000000100000101000010010100000010100001000100000000100000000000000000001001000000100000000010001000000000000000000001000001100000000100010000001000000000000000010000000000000000000000000000000000000000011000000000000000000000000010000000000100001110000000001100000000100000000001000001000100010011001000000000000000000010000000000000000000000000000000000001000100000000001000000110000000000000000101000100000000010000100000000000000000010000010000000000000001000000001000100010000000000010000001000000100000000110000010010000000000000100100000000000000000000000000011000000001000000000010000000000000000000100001100000000000000000000000000000000100001000001010000000000000000100000000000000001000000001000000000000000100000001000000000010101000000010100000000000110100001000001000000000000000000000000000001000001010001000000000100000010001101000010101000000001001000100000000000000000000001000000000000000000000010000001000000000000000000100000000000001000000000000000000000001000010000100000000000000000010
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0100000000000100010000000011100000000100100010011000000001100010001000000011001000001001011010000101000010101000000010000000000011001001001110000001100000000011001100000010110010000010100000001000100100000110000010000011000000000000100000100010001111000000010001100100011010100000000010110001001000011000000001000001001000000010100000010011000000010000001000000100000000010000001100000000000101010011000000000001111000101000000100000011000000001000000000000000010110101010001000100011000100000000100011011000001000000010110001000000100001001111000000100100000110000000001000001011010010000001000000000000000100000010111000100101000100100010000001010000001001000100101101001011001000010010010000000100100000001000001010111000000000000111000000100000100000101000000010100001000000110000000101111000100001001001100000000110010100001010100000000000111001001000111100010011010000100000100001100000000000000100001000100010011100000110000000000000010000000000000100010000010000000001011010001001000001010010101110000000100010010011
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;1001001000000000000000000010100110001100000101011100001011000000001001000100000000001000101000000000100011100010001000000000000010000001000000000000001010000010000000001100100000100000000000000001000000000101000010000011000000000000001010000000001100000001000001000100000000000001000000000000000100000001000110000001000001000000100000100001100000010000000000100010011000000111000100000000100100000000010000001001001000100000000000000000001000000001001000000000000000100000001000000000000011000000000000000001001100100000000000000010000010001000000000110100000000000001000100000100000000000000000000000010000000010001001100100001000000000000000000100000000000000100000000001010000100000011110000000000000010100000000000000001000001010100000001100000000001100001000000100000000000000000000010010100000000001001100101000000000000100000000000000000100010010000000000010011000000000100000000001100111000000101101010100000000000000110000000000100001001000000010100000010000000000001011011000000000000000011001010001011000010000001
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000001000000100000000000000010000000000001000000000000000000000000000000000000001000000000000010000000000000000000000010001001000100000000100000000011000000000000000000010000000000001000000000000000000000000000000000100010000001000010000000000000000000000100000000000000001000100000000000000000000000010000000000000000000000000001000100010000000000000000000001000000001000000000000000010000000000000000000000000000000100010000000000000000000000100000000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000100000000000000000000000000001000000000000100000000001000000000000010000000000000000000000000000000000000001000001000000010000000000000000000000000000000000000000000000101000001001000000000000000010001000000000100000001000000000000000000000000000000000100000000000000000000000000000000000000100100010000000000000000000000000000000000000000000000000000000000000000000000000000001000000001000000000000000000000000000000000000000000000000000000000000000000000000
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 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;BinaryString;Ascending;0000000000000001000000110000000000000010001000000001000000000000000000000000000000000000001000001000010000000000000000011000000010001000000100000100100000000011000000000000000000010000000000000100000000000000000000000000000001100010000000000000000000000000000000000100000000000000101000100000000000000000000000010000000000000000000100000000000100000000000000000000000101000000000000000000000000010000000000000000000000000000000010010001000000000000000100000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000000000000010000000000100000000001000000000100000000000000000000100000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000010000000000000000000101000001001000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000010000000000000000000100100000000000000000000010000000000000000010000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000001000000000000000000000000000000
12369
12370 $$$$