Mercurial > repos > iuc > molecule_datatypes

comparison test-data/drugbank_drugs.sdf @ 0:85eca06eefc6 draft default tip

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author bgruening
date Thu, 15 Aug 2013 03:19:26 -0400
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comparison
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-1:000000000000 0:85eca06eefc6
1 Goserelin
2 Mrv0541 04221219462D
3
4 91 96 0 0 1 0 999 V2000
5 12.8548 -2.6382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 13.9726 -2.5226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 10.1766 -3.9327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8 11.2019 -0.7961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9 8.7800 -1.3064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10 16.8589 -3.2421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11 10.3562 1.2163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12 3.2702 4.8341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13 2.3500 8.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14 3.8213 4.2201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15 5.2178 1.5938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16 7.8960 2.8883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17 7.1271 0.5358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18 12.4834 3.1249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19 13.1495 -4.0364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20 11.2402 -2.9784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21 15.2089 -3.2393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22 10.1383 -1.7503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23 15.6226 -2.5255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24 12.3806 -6.3890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25 9.2926 0.2619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26 3.1485 7.0391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27 4.3338 5.7884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28 16.8613 -1.8132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29 8.1907 1.4900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30 5.1795 3.7761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31 6.2814 2.5480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32 11.3170 -7.3433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33 12.6753 -7.7873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34 3.8596 0.7098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35 6.7335 6.3823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36 5.9507 7.4636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37 13.9701 -3.9516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
38 14.3043 -4.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39 13.6903 -5.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40 12.9766 -4.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41 12.5984 -3.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42 11.7912 -3.5925 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
43 14.3838 -3.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44 11.5349 -4.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45 12.0859 -4.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46 9.8819 -2.5345 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
47 10.4330 -3.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48 9.0747 -2.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49 8.8184 -3.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50 11.8295 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51 8.0112 -3.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52 9.3694 -4.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53 9.5873 -1.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54 9.8436 -0.3521 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
55 10.6509 -0.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56 16.4476 -2.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57 2.9756 6.2324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
58 12.0091 -0.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59 8.9979 1.6602 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
60 9.5489 1.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61 12.1242 -7.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62 2.1549 6.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63 4.8848 5.1744 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
64 4.9232 2.9920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
65 1.8207 6.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66 9.2542 2.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67 4.1159 2.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68 3.5266 5.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69 2.4348 7.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70 5.6921 5.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71 6.8324 1.9340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
72 4.6285 4.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73 12.1793 -1.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74 12.8164 -0.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75 11.8389 0.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76 3.8596 2.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77 5.4742 2.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
78 7.6397 2.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
79 10.0615 2.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
80 3.0790 1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
81 5.9484 6.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
82 4.3411 1.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
83 3.0790 0.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
84 6.5761 1.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
85 2.3645 2.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
86 10.3178 3.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
87 10.6125 2.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
88 2.3645 0.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
89 5.4646 6.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
90 1.6500 1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
91 1.6500 0.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
92 11.1251 3.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
93 11.4198 2.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
94 6.7349 7.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
95 11.6761 2.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
96 1 37 2 0 0 0 0
97 2 39 2 0 0 0 0
98 3 43 2 0 0 0 0
99 4 51 1 0 0 0 0
100 4 54 1 0 0 0 0
101 5 49 2 0 0 0 0
102 6 52 2 0 0 0 0
103 7 56 2 0 0 0 0
104 8 64 2 0 0 0 0
105 9 65 2 0 0 0 0
106 10 68 2 0 0 0 0
107 11 73 2 0 0 0 0
108 12 74 2 0 0 0 0
109 13 80 1 0 0 0 0
110 14 91 1 0 0 0 0
111 15 33 1 0 0 0 0
112 15 36 1 0 0 0 0
113 15 37 1 0 0 0 0
114 38 16 1 6 0 0 0
115 16 43 1 0 0 0 0
116 17 19 1 0 0 0 0
117 17 39 1 0 0 0 0
118 42 18 1 6 0 0 0
119 18 49 1 0 0 0 0
120 19 52 1 0 0 0 0
121 20 46 1 0 0 0 0
122 20 57 2 0 0 0 0
123 50 21 1 6 0 0 0
124 21 56 1 0 0 0 0
125 22 53 1 0 0 0 0
126 22 65 1 0 0 0 0
127 59 23 1 1 0 0 0
128 23 64 1 0 0 0 0
129 24 52 1 0 0 0 0
130 55 25 1 1 0 0 0
131 25 74 1 0 0 0 0
132 60 26 1 6 0 0 0
133 26 68 1 0 0 0 0
134 67 27 1 6 0 0 0
135 27 73 1 0 0 0 0
136 28 57 1 0 0 0 0
137 29 57 1 0 0 0 0
138 30 78 1 0 0 0 0
139 30 79 1 0 0 0 0
140 31 77 1 0 0 0 0
141 31 90 1 0 0 0 0
142 32 85 1 0 0 0 0
143 32 90 2 0 0 0 0
144 33 34 1 0 0 0 0
145 33 39 1 6 0 0 0
146 34 35 1 0 0 0 0
147 35 36 1 0 0 0 0
148 37 38 1 0 0 0 0
149 38 40 1 0 0 0 0
150 40 41 1 0 0 0 0
151 41 46 1 0 0 0 0
152 42 43 1 0 0 0 0
153 42 44 1 0 0 0 0
154 44 45 1 0 0 0 0
155 45 47 1 0 0 0 0
156 45 48 1 0 0 0 0
157 49 50 1 0 0 0 0
158 50 51 1 0 0 0 0
159 53 58 1 0 0 0 0
160 53 64 1 6 0 0 0
161 54 69 1 0 0 0 0
162 54 70 1 0 0 0 0
163 54 71 1 0 0 0 0
164 55 56 1 0 0 0 0
165 55 62 1 0 0 0 0
166 58 61 1 0 0 0 0
167 59 66 1 0 0 0 0
168 59 68 1 0 0 0 0
169 60 63 1 0 0 0 0
170 60 73 1 0 0 0 0
171 61 65 1 0 0 0 0
172 62 75 1 0 0 0 0
173 63 72 1 0 0 0 0
174 66 77 1 0 0 0 0
175 67 74 1 0 0 0 0
176 67 80 1 0 0 0 0
177 72 76 1 0 0 0 0
178 72 78 2 0 0 0 0
179 75 82 2 0 0 0 0
180 75 83 1 0 0 0 0
181 76 79 1 0 0 0 0
182 76 81 2 0 0 0 0
183 77 85 2 0 0 0 0
184 79 84 2 0 0 0 0
185 81 86 1 0 0 0 0
186 82 88 1 0 0 0 0
187 83 89 2 0 0 0 0
188 84 87 1 0 0 0 0
189 86 87 2 0 0 0 0
190 88 91 2 0 0 0 0
191 89 91 1 0 0 0 0
192 M END
193 > <DRUGBANK_ID>
194 DB00014
195
196 > <DRUG_GROUPS>
197 approved
198
199 > <GENERIC_NAME>
200 Goserelin
201
202 > <SALTS>
203 Goserelin acetate
204
205 > <BRANDS>
206 Zoladex
207
208 > <CHEMICAL_FORMULA>
209 C59H84N18O14
210
211 > <MOLECULAR_WEIGHT>
212 1269.4105
213
214 > <EXACT_MASS>
215 1268.641439486
216
217 > <IUPAC_NAME>
218 (2S)-1-[(2S)-2-[(2S)-2-[(2R)-3-(tert-butoxy)-2-[(2S)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2S)-3-(1H-imidazol-5-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]propanamido]-4-methylpentanamido]-5-[(diaminomethylidene)amino]pentanoyl]-N-(carbamoylamino)pyrrolidine-2-carboxamide
219
220 > <INCHI_IDENTIFIER>
221 InChI=1S/C59H84N18O14/c1-31(2)22-40(49(82)68-39(12-8-20-64-57(60)61)56(89)77-21-9-13-46(77)55(88)75-76-58(62)90)69-54(87)45(29-91-59(3,4)5)74-50(83)41(23-32-14-16-35(79)17-15-32)70-53(86)44(28-78)73-51(84)42(24-33-26-65-37-11-7-6-10-36(33)37)71-52(85)43(25-34-27-63-30-66-34)72-48(81)38-18-19-47(80)67-38/h6-7,10-11,14-17,26-27,30-31,38-46,65,78-79H,8-9,12-13,18-25,28-29H2,1-5H3,(H,63,66)(H,67,80)(H,68,82)(H,69,87)(H,70,86)(H,71,85)(H,72,81)(H,73,84)(H,74,83)(H,75,88)(H4,60,61,64)(H3,62,76,90)/t38-,39-,40-,41-,42-,43-,44-,45+,46-/m0/s1
222
223 > <INCHI_KEY>
224 InChIKey=BLCLNMBMMGCOAS-URPVMXJPSA-N
225
226 > <SMILES>
227 CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O
228
229 > <JCHEM_ACCEPTOR_COUNT>
230 18
231
232 > <JCHEM_DONOR_COUNT>
233 17
234
235 > <JCHEM_ACIDIC_PKA>
236 9.82
237
238 > <ALOGPS_LOGP>
239 0.3
240
241 > <JCHEM_LOGP>
242 -5.2
243
244 > <ALOGPS_LOGS>
245 -4.7
246
247 > <JCHEM_POLARIZABILITY>
248 131.22
249
250 > <JCHEM_POLAR_SURFACE_AREA>
251 495.89
252
253 > <JCHEM_REFRACTIVITY>
254 325.84
255
256 > <JCHEM_ROTATABLE_BOND_COUNT>
257 33
258
259 > <ALOGPS_SOLUBILITY>
260 2.83e-02 g/l
261
262 $$$$
263 Desmopressin
264 Mrv0541 04221221522D
265
266 74 77 0 0 1 0 999 V2000
267 0.0000 -7.8646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
268 0.6741 -7.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
269 1.3932 -7.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
270 2.1122 -7.4601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
271 2.8313 -7.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
272 3.5503 -7.4601 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
273 4.2693 -7.8646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
274 4.9435 -7.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
275 5.6625 -7.8646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
276 0.6741 -6.6512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
277 2.8313 -8.7184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
278 3.5503 -6.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
279 2.8313 -6.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
280 2.8313 -5.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
281 2.1122 -5.0333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
282 4.9435 -6.6512 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
283 4.3143 -6.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
284 5.6176 -6.1568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
285 4.5390 -5.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
286 5.3479 -5.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
287 6.3366 -6.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
288 7.0557 -6.1568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
289 7.7747 -6.5613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
290 8.4488 -6.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
291 9.1678 -6.5613 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
292 9.8869 -6.1568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
293 6.3366 -7.4152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
294 7.0557 -5.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
295 6.3366 -4.9435 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
296 6.3366 -4.1345 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
297 8.4488 -5.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
298 9.1678 -7.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
299 9.8869 -7.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
300 9.8869 -8.6286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
301 10.6060 -7.4152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
302 9.8869 -5.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
303 10.6060 -4.9435 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
304 9.1678 -4.9435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
305 11.3250 -5.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
306 12.0441 -4.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
307 12.7631 -5.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
308 13.4822 -4.9435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
309 12.7631 -6.2018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
310 10.6060 -4.1345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
311 11.3250 -2.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
312 11.3250 -3.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
313 10.6060 -2.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
314 9.8869 -2.8762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
315 9.8869 -3.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
316 12.7631 -2.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
317 12.7631 -3.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
318 12.0441 -2.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
319 12.0441 -4.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
320 7.0557 -2.8762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
321 6.3366 -2.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
322 5.6176 -2.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
323 5.6176 -3.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
324 8.4488 -2.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
325 8.4488 -3.7300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
326 7.7747 -2.4717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
327 9.1678 -2.4717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
328 9.1678 -4.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
329 7.7747 -1.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
330 9.1678 -1.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
331 8.4488 -1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
332 9.8869 -1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
333 9.8869 -0.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
334 8.4488 -0.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
335 9.1678 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
336 6.3366 -1.6628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
337 10.6060 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
338 1.3932 -5.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
339 1.3932 -6.2467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
340 0.6741 -5.0333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
341 1 2 1 0 0 0 0
342 2 3 1 0 0 0 0
343 2 10 2 0 0 0 0
344 3 4 1 0 0 0 0
345 4 5 1 0 0 0 0
346 5 6 1 0 0 0 0
347 5 11 2 0 0 0 0
348 6 7 1 0 0 0 0
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350 7 8 1 0 0 0 0
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355 14 15 1 0 0 0 0
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362 19 20 1 0 0 0 0
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375 30 57 1 0 0 0 0
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377 33 34 2 0 0 0 0
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380 36 38 2 0 0 0 0
381 37 39 1 1 0 0 0
382 37 44 1 0 0 0 0
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384 40 41 1 0 0 0 0
385 41 42 1 0 0 0 0
386 41 43 2 0 0 0 0
387 44 49 1 0 0 0 0
388 45 47 1 0 0 0 0
389 45 52 1 0 0 0 0
390 45 46 2 0 0 0 0
391 46 53 1 0 0 0 0
392 48 47 1 1 0 0 0
393 48 61 1 0 0 0 0
394 48 49 1 0 0 0 0
395 49 62 2 0 0 0 0
396 50 51 1 0 0 0 0
397 50 52 2 0 0 0 0
398 51 53 2 0 0 0 0
399 54 55 1 0 0 0 0
400 54 60 1 0 0 0 0
401 55 56 1 0 0 0 0
402 55 70 2 0 0 0 0
403 56 57 1 0 0 0 0
404 58 59 2 0 0 0 0
405 58 60 1 0 0 0 0
406 58 61 1 0 0 0 0
407 60 63 1 1 0 0 0
408 63 65 1 0 0 0 0
409 64 66 2 0 0 0 0
410 64 65 1 0 0 0 0
411 65 68 2 0 0 0 0
412 66 67 1 0 0 0 0
413 67 69 2 0 0 0 0
414 67 71 1 0 0 0 0
415 68 69 1 0 0 0 0
416 72 73 2 3 0 0 0
417 72 74 1 0 0 0 0
418 M END
419 > <DRUGBANK_ID>
420 DB00035
421
422 > <DRUG_GROUPS>
423 approved
424
425 > <GENERIC_NAME>
426 Desmopressin
427
428 > <SYNONYMS>
429 1-Desamino-8-D-arginine vasopressin; Desmopresina [INN-Spanish]; Desmopressine [INN-French]; Desmopressinum [INN-Latin]
430
431 > <SALTS>
432 Desmopressin acetate
433
434 > <BRANDS>
435 Adiuretin; Concentraid; DDAVP; Minirin; Stimate
436
437 > <CHEMICAL_FORMULA>
438 C46H64N14O12S2
439
440 > <MOLECULAR_WEIGHT>
441 1069.217
442
443 > <EXACT_MASS>
444 1068.426954962
445
446 > <IUPAC_NAME>
447 (2S)-2-{[(2S)-1-{[(4R,7S,10S,13S,16S)-13-benzyl-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}pyrrolidin-2-yl]formamido}-5-carbamimidamido-N-(carbamoylmethyl)pentanamide
448
449 > <INCHI_IDENTIFIER>
450 InChI=1S/C46H64N14O12S2/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52)/t28-,29-,30-,31-,32-,33-,34-/m0/s1
451
452 > <INCHI_KEY>
453 InChIKey=NFLWUMRGJYTJIN-NXBWRCJVSA-N
454
455 > <SMILES>
456 NC(=O)CC[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O
457
458 > <JCHEM_ACCEPTOR_COUNT>
459 15
460
461 > <JCHEM_DONOR_COUNT>
462 14
463
464 > <JCHEM_ACIDIC_PKA>
465 11.34
466
467 > <ALOGPS_LOGP>
468 -1
469
470 > <JCHEM_LOGP>
471 -6.1
472
473 > <ALOGPS_LOGS>
474 -4
475
476 > <JCHEM_POLARIZABILITY>
477 106.19
478
479 > <JCHEM_POLAR_SURFACE_AREA>
480 435.41
481
482 > <JCHEM_REFRACTIVITY>
483 279.78
484
485 > <JCHEM_ROTATABLE_BOND_COUNT>
486 19
487
488 > <ALOGPS_SOLUBILITY>
489 1.10e-01 g/l
490
491 $$$$