PageRenderTime 58ms CodeModel.GetById 25ms RepoModel.GetById 0ms app.codeStats 0ms

/data/noH.sdf

http://github.com/rajarshi/cdkr
Unknown | 1075 lines | 910 code | 165 blank | 0 comment | 0 complexity | 8191d0a5f91885c732fdb37799407277 MD5 | raw file
  1. 135
  2. OpenBabel05061022042D
  3. 13 13 0 0 0 0 0 0 0 0999 V2000
  4. 4.5981 2.8450 0.0000 O 0 0 0 0 0
  5. 2.8660 -3.1550 0.0000 O 0 0 0 0 0
  6. 2.8660 2.8450 0.0000 O 0 0 0 0 0
  7. 4.5981 0.8450 0.0000 N 0 0 0 0 0
  8. 2.8660 0.8450 0.0000 C 0 0 0 0 0
  9. 3.7321 1.3450 0.0000 C 0 0 0 0 0
  10. 2.8660 -0.1550 0.0000 C 0 0 0 0 0
  11. 3.7321 -0.6550 0.0000 C 0 0 0 0 0
  12. 2.0000 -0.6550 0.0000 C 0 0 0 0 0
  13. 3.7321 2.3450 0.0000 C 0 0 0 0 0
  14. 3.7321 -1.6550 0.0000 C 0 0 0 0 0
  15. 2.0000 -1.6550 0.0000 C 0 0 0 0 0
  16. 2.8660 -2.1550 0.0000 C 0 0 0 0 0
  17. 1 10 1 0 0 0
  18. 2 13 1 0 0 0
  19. 3 10 2 0 0 0
  20. 6 4 1 1 0 0
  21. 5 6 1 0 0 0
  22. 5 7 1 0 0 0
  23. 6 10 1 0 0 0
  24. 7 8 2 0 0 0
  25. 7 9 1 0 0 0
  26. 8 11 1 0 0 0
  27. 9 12 2 0 0 0
  28. 11 13 2 0 0 0
  29. 12 13 1 0 0 0
  30. M END
  31. > <DRUGBANK_ID>
  32. DB00135
  33. > <DRUGBANK_GENERIC_NAME>
  34. L-Tyrosine
  35. > <DRUGBANK_MOLECULAR_FORMULA>
  36. C9H11NO3
  37. > <DRUGBANK_MOLECULAR_WEIGHT>
  38. 181.1885
  39. > <DRUGBANK_EXACT_MASS>
  40. 181.073893223
  41. > <DRUGBANK_IUPAC_NAME>
  42. (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid
  43. > <DRUGBANK_INCHI>
  44. InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1/f/h12H
  45. > <DRUGBANK_INCHI_KEY>
  46. InChIKey=OUYCCCASQSFEME-QAXLLPJCDY
  47. > <DRUGBANK_CANONICAL_SMILES>
  48. NC(CC1=CC=C(O)C=C1)C(O)=O
  49. > <DRUGBANK_ISOMERIC_SMILES>
  50. N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
  51. $$$$
  52. 136
  53. OpenBabel05061022042D
  54. 30 32 0 0 0 0 0 0 0 0999 V2000
  55. 9.6100 5.5057 0.0000 O 0 0 0 0 0
  56. 5.4641 -5.0136 0.0000 O 0 0 0 0 0
  57. 2.0000 -5.0136 0.0000 O 0 0 0 0 0
  58. 5.4641 0.9864 0.0000 C 0 0 0 0 0
  59. 6.4103 1.2912 0.0000 C 0 0 0 0 0
  60. 5.4641 -0.0136 0.0000 C 0 0 0 0 0
  61. 6.9939 0.4864 0.0000 C 0 0 0 0 0
  62. 6.4103 -0.3183 0.0000 C 0 0 0 0 0
  63. 4.5981 1.4864 0.0000 C 0 0 0 0 0
  64. 6.7210 2.2417 0.0000 C 0 0 0 0 0
  65. 4.5981 -0.5136 0.0000 C 0 0 0 0 0
  66. 5.4641 1.9864 0.0000 C 0 0 0 0 0
  67. 3.7321 0.9864 0.0000 C 0 0 0 0 0
  68. 3.7321 -0.0136 0.0000 C 0 0 0 0 0
  69. 7.6995 2.4479 0.0000 C 0 0 0 0 0
  70. 6.0531 2.9860 0.0000 C 0 0 0 0 0
  71. 4.5981 -1.5136 0.0000 C 0 0 0 0 0
  72. 8.0102 3.3984 0.0000 C 0 0 0 0 0
  73. 8.9887 3.6047 0.0000 C 0 0 0 0 0
  74. 3.7321 -2.0136 0.0000 C 0 0 0 0 0
  75. 9.2993 4.5552 0.0000 C 0 0 0 0 0
  76. 3.7321 -3.0136 0.0000 C 0 0 0 0 0
  77. 4.5981 -3.5136 0.0000 C 0 0 0 0 0
  78. 10.2498 4.2445 0.0000 C 0 0 0 0 0
  79. 8.3488 4.8658 0.0000 C 0 0 0 0 0
  80. 2.8660 -3.5136 0.0000 C 0 0 0 0 0
  81. 4.5981 -4.5136 0.0000 C 0 0 0 0 0
  82. 2.8660 -4.5136 0.0000 C 0 0 0 0 0
  83. 3.7321 -5.0136 0.0000 C 0 0 0 0 0
  84. 2.0000 -3.0136 0.0000 C 0 0 0 0 0
  85. 1 21 1 0 0 0
  86. 27 2 1 1 0 0
  87. 28 3 1 6 0 0
  88. 4 5 1 0 0 0
  89. 4 6 1 0 0 0
  90. 4 9 1 0 0 0
  91. 4 12 1 1 0 0
  92. 5 7 1 0 0 0
  93. 5 10 1 0 0 0
  94. 6 8 1 0 0 0
  95. 6 11 1 0 0 0
  96. 7 8 1 0 0 0
  97. 9 13 1 0 0 0
  98. 10 15 1 0 0 0
  99. 10 16 1 6 0 0
  100. 11 14 1 0 0 0
  101. 11 17 2 0 0 0
  102. 13 14 1 0 0 0
  103. 15 18 1 0 0 0
  104. 17 20 1 0 0 0
  105. 18 19 1 0 0 0
  106. 19 21 1 0 0 0
  107. 20 22 2 0 0 0
  108. 21 24 1 0 0 0
  109. 21 25 1 0 0 0
  110. 22 23 1 0 0 0
  111. 22 26 1 0 0 0
  112. 23 27 1 0 0 0
  113. 26 28 1 0 0 0
  114. 26 30 2 0 0 0
  115. 27 29 1 0 0 0
  116. 28 29 1 0 0 0
  117. M END
  118. > <DRUGBANK_ID>
  119. DB00136
  120. > <DRUGBANK_GENERIC_NAME>
  121. Calcitriol
  122. > <DRUGBANK_MOLECULAR_FORMULA>
  123. C27H44O3
  124. > <DRUGBANK_MOLECULAR_WEIGHT>
  125. 416.6365
  126. > <DRUGBANK_EXACT_MASS>
  127. 416.329045274
  128. > <DRUGBANK_IUPAC_NAME>
  129. (1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
  130. > <DRUGBANK_INCHI>
  131. InChI=1/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/t18-,22-,23-,24+,25+,27-/m1/s1
  132. > <DRUGBANK_INCHI_KEY>
  133. InChIKey=GMRQFYUYWCNGIN-ZVUFCXRFBQ
  134. > <DRUGBANK_CANONICAL_SMILES>
  135. CC(CCCC(C)(C)O)C1CCC2C(CCCC12C)=CC=C1CC(O)CC(O)C1=C
  136. > <DRUGBANK_ISOMERIC_SMILES>
  137. C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@]1(C)CCC\C2=C/C=C1\C[C@@H](O)C[C@H](O)C1=C
  138. $$$$
  139. 137
  140. OpenBabel05061022042D
  141. 42 43 0 0 0 0 0 0 0 0999 V2000
  142. 3.8660 -10.2500 0.0000 O 0 0 0 0 0
  143. 11.6603 10.2500 0.0000 O 0 0 0 0 0
  144. 3.0000 -7.7500 0.0000 C 0 0 0 0 0
  145. 3.8660 -7.2500 0.0000 C 0 0 0 0 0
  146. 3.0000 -8.7500 0.0000 C 0 0 0 0 0
  147. 3.8660 -9.2500 0.0000 C 0 0 0 0 0
  148. 4.7321 -7.7500 0.0000 C 0 0 0 0 0
  149. 12.5263 7.7500 0.0000 C 0 0 0 0 0
  150. 2.5000 -6.8840 0.0000 C 0 0 0 0 0
  151. 2.0000 -7.7500 0.0000 C 0 0 0 0 0
  152. 12.5263 8.7500 0.0000 C 0 0 0 0 0
  153. 4.7321 -8.7500 0.0000 C 0 0 0 0 0
  154. 11.6603 9.2500 0.0000 C 0 0 0 0 0
  155. 11.6603 7.2500 0.0000 C 0 0 0 0 0
  156. 3.8660 -6.2500 0.0000 C 0 0 0 0 0
  157. 10.7942 8.7500 0.0000 C 0 0 0 0 0
  158. 10.7942 7.7500 0.0000 C 0 0 0 0 0
  159. 13.0263 6.8840 0.0000 C 0 0 0 0 0
  160. 13.5263 7.7500 0.0000 C 0 0 0 0 0
  161. 5.5981 -7.2500 0.0000 C 0 0 0 0 0
  162. 4.7321 -5.7500 0.0000 C 0 0 0 0 0
  163. 11.6603 6.2500 0.0000 C 0 0 0 0 0
  164. 9.9282 7.2500 0.0000 C 0 0 0 0 0
  165. 4.7321 -4.7500 0.0000 C 0 0 0 0 0
  166. 10.7942 5.7500 0.0000 C 0 0 0 0 0
  167. 3.8660 -4.2500 0.0000 C 0 0 0 0 0
  168. 10.7942 4.7500 0.0000 C 0 0 0 0 0
  169. 5.5981 -4.2500 0.0000 C 0 0 0 0 0
  170. 11.6603 4.2500 0.0000 C 0 0 0 0 0
  171. 9.9282 4.2500 0.0000 C 0 0 0 0 0
  172. 5.5981 -3.2500 0.0000 C 0 0 0 0 0
  173. 9.9282 3.2500 0.0000 C 0 0 0 0 0
  174. 6.4641 -2.7500 0.0000 C 0 0 0 0 0
  175. 6.4641 -1.7500 0.0000 C 0 0 0 0 0
  176. 9.0622 2.7500 0.0000 C 0 0 0 0 0
  177. 9.0622 1.7500 0.0000 C 0 0 0 0 0
  178. 5.5981 -1.2500 0.0000 C 0 0 0 0 0
  179. 7.3301 -1.2500 0.0000 C 0 0 0 0 0
  180. 8.1962 1.2500 0.0000 C 0 0 0 0 0
  181. 9.9282 1.2500 0.0000 C 0 0 0 0 0
  182. 7.3301 -0.2500 0.0000 C 0 0 0 0 0
  183. 8.1962 0.2500 0.0000 C 0 0 0 0 0
  184. 1 6 1 0 0 0
  185. 2 13 1 0 0 0
  186. 3 4 1 0 0 0
  187. 3 5 1 0 0 0
  188. 3 9 1 0 0 0
  189. 3 10 1 0 0 0
  190. 4 7 1 0 0 0
  191. 4 15 1 0 0 0
  192. 5 6 1 0 0 0
  193. 6 12 1 0 0 0
  194. 7 12 2 0 0 0
  195. 7 20 1 0 0 0
  196. 8 11 1 0 0 0
  197. 8 14 1 0 0 0
  198. 8 18 1 0 0 0
  199. 8 19 1 0 0 0
  200. 11 13 1 0 0 0
  201. 13 16 1 0 0 0
  202. 14 17 2 0 0 0
  203. 14 22 1 0 0 0
  204. 15 21 2 0 0 0
  205. 16 17 1 0 0 0
  206. 17 23 1 0 0 0
  207. 21 24 1 0 0 0
  208. 22 25 2 0 0 0
  209. 24 26 1 0 0 0
  210. 24 28 2 0 0 0
  211. 25 27 1 0 0 0
  212. 27 29 1 0 0 0
  213. 27 30 2 0 0 0
  214. 28 31 1 0 0 0
  215. 30 32 1 0 0 0
  216. 31 33 2 0 0 0
  217. 32 35 2 0 0 0
  218. 33 34 1 0 0 0
  219. 34 37 1 0 0 0
  220. 34 38 2 0 0 0
  221. 35 36 1 0 0 0
  222. 36 39 2 0 0 0
  223. 36 40 1 0 0 0
  224. 38 41 1 0 0 0
  225. 39 42 1 0 0 0
  226. 41 42 2 0 0 0
  227. M END
  228. > <DRUGBANK_ID>
  229. DB00137
  230. > <DRUGBANK_GENERIC_NAME>
  231. Xanthophyll
  232. > <DRUGBANK_MOLECULAR_FORMULA>
  233. C40H56O2
  234. > <DRUGBANK_MOLECULAR_WEIGHT>
  235. 568.8714
  236. > <DRUGBANK_EXACT_MASS>
  237. 568.428031036
  238. > <DRUGBANK_IUPAC_NAME>
  239. 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-1-cyclohexenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-ol
  240. > <DRUGBANK_INCHI>
  241. InChI=1/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
  242. > <DRUGBANK_INCHI_KEY>
  243. InChIKey=KBPHJBAIARWVSC-DKLMTRRABK
  244. > <DRUGBANK_CANONICAL_SMILES>
  245. CC(C=CC=C(C)C=CC1C(C)=CC(O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C
  246. > <DRUGBANK_ISOMERIC_SMILES>
  247. CC(\C=C\C=C(C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C
  248. $$$$
  249. 138
  250. OpenBabel05061022042D
  251. 14 13 0 0 0 0 0 0 0 0999 V2000
  252. 4.5981 0.6550 0.0000 S 0 0 0 0 0
  253. 4.5981 -0.3450 0.0000 S 0 0 0 0 0
  254. 7.1962 2.1550 0.0000 O 0 0 0 0 0
  255. 2.8660 -3.3450 0.0000 O 0 0 0 0 0
  256. 6.3301 3.6550 0.0000 O 0 0 0 0 0
  257. 2.0000 -1.8450 0.0000 O 0 0 0 0 0
  258. 4.5981 2.6550 0.0000 N 0 0 0 0 0
  259. 4.5981 -2.3450 0.0000 N 0 0 0 0 0
  260. 5.4641 2.1550 0.0000 C 0 0 0 0 0
  261. 3.7321 -1.8450 0.0000 C 0 0 0 0 0
  262. 5.4641 1.1550 0.0000 C 0 0 0 0 0
  263. 3.7321 -0.8450 0.0000 C 0 0 0 0 0
  264. 6.3301 2.6550 0.0000 C 0 0 0 0 0
  265. 2.8660 -2.3450 0.0000 C 0 0 0 0 0
  266. 1 2 1 0 0 0
  267. 1 11 1 0 0 0
  268. 2 12 1 0 0 0
  269. 3 13 1 0 0 0
  270. 4 14 1 0 0 0
  271. 5 13 2 0 0 0
  272. 6 14 2 0 0 0
  273. 9 7 1 6 0 0
  274. 10 8 1 6 0 0
  275. 9 11 1 0 0 0
  276. 9 13 1 0 0 0
  277. 10 12 1 0 0 0
  278. 10 14 1 0 0 0
  279. M END
  280. > <DRUGBANK_ID>
  281. DB00138
  282. > <DRUGBANK_GENERIC_NAME>
  283. L-Cystine
  284. > <DRUGBANK_MOLECULAR_FORMULA>
  285. C6H12N2O4S2
  286. > <DRUGBANK_MOLECULAR_WEIGHT>
  287. 240.3
  288. > <DRUGBANK_EXACT_MASS>
  289. 240.023848262
  290. > <DRUGBANK_IUPAC_NAME>
  291. (2R)-2-amino-3-[(2R)-2-amino-3-hydroxy-3-oxopropyl]disulfanylpropanoic acid
  292. > <DRUGBANK_INCHI>
  293. InChI=1/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1/f/h9,11H
  294. > <DRUGBANK_INCHI_KEY>
  295. InChIKey=LEVWYRKDKASIDU-JYGOYGMTDR
  296. > <DRUGBANK_CANONICAL_SMILES>
  297. NC(CSSCC(N)C(O)=O)C(O)=O
  298. > <DRUGBANK_ISOMERIC_SMILES>
  299. N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O
  300. $$$$
  301. 139
  302. OpenBabel05061022042D
  303. 8 7 0 0 0 0 0 0 0 0999 V2000
  304. 2.5369 0.2500 0.0000 O 0 0 0 0 0
  305. 6.8671 -0.2500 0.0000 O 0 0 0 0 0
  306. 3.4030 -1.2500 0.0000 O 0 0 0 0 0
  307. 6.0010 1.2500 0.0000 O 0 0 0 0 0
  308. 4.2690 0.2500 0.0000 C 0 0 0 0 0
  309. 5.1350 -0.2500 0.0000 C 0 0 0 0 0
  310. 3.4030 -0.2500 0.0000 C 0 0 0 0 0
  311. 6.0010 0.2500 0.0000 C 0 0 0 0 0
  312. 1 7 1 0 0 0
  313. 2 8 1 0 0 0
  314. 3 7 2 0 0 0
  315. 4 8 2 0 0 0
  316. 5 6 1 0 0 0
  317. 5 7 1 0 0 0
  318. 6 8 1 0 0 0
  319. M END
  320. > <DRUGBANK_ID>
  321. DB00139
  322. > <DRUGBANK_GENERIC_NAME>
  323. Succinic acid
  324. > <DRUGBANK_MOLECULAR_FORMULA>
  325. C4H6O4
  326. > <DRUGBANK_MOLECULAR_WEIGHT>
  327. 118.088
  328. > <DRUGBANK_EXACT_MASS>
  329. 118.02660868
  330. > <DRUGBANK_IUPAC_NAME>
  331. butanedioic acid
  332. > <DRUGBANK_INCHI>
  333. InChI=1/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/f/h5,7H
  334. > <DRUGBANK_INCHI_KEY>
  335. InChIKey=KDYFGRWQOYBRFD-AOTPWWKUCA
  336. > <DRUGBANK_CANONICAL_SMILES>
  337. OC(=O)CCC(O)=O
  338. > <DRUGBANK_ISOMERIC_SMILES>
  339. OC(=O)CCC(O)=O
  340. $$$$
  341. 140
  342. OpenBabel05061022042D
  343. 27 29 0 0 0 0 0 0 0 0999 V2000
  344. 3.7981 -0.0427 0.0000 O 0 0 0 0 0
  345. 5.5301 1.9573 0.0000 O 0 0 0 0 0
  346. 2.9320 1.4573 0.0000 O 0 0 0 0 0
  347. 2.9320 3.4573 0.0000 O 0 0 0 0 0
  348. 7.2785 -4.0773 0.0000 O 0 0 0 0 0
  349. 9.0603 -1.0186 0.0000 O 0 0 0 0 0
  350. 5.5301 -1.0427 0.0000 N 0 0 0 0 0
  351. 5.5301 -3.0427 0.0000 N 0 0 0 0 0
  352. 7.2901 -1.0080 0.0000 N 0 0 0 0 0
  353. 8.1962 -2.5635 0.0000 N 0 0 0 0 0
  354. 4.6641 0.4573 0.0000 C 0 0 0 0 0
  355. 5.5301 -0.0427 0.0000 C 0 0 0 0 0
  356. 4.6641 1.4573 0.0000 C 0 0 0 0 0
  357. 3.7981 1.9573 0.0000 C 0 0 0 0 0
  358. 4.6641 -1.5427 0.0000 C 0 0 0 0 0
  359. 6.3962 -1.5427 0.0000 C 0 0 0 0 0
  360. 4.6641 -2.5427 0.0000 C 0 0 0 0 0
  361. 3.7702 -1.0080 0.0000 C 0 0 0 0 0
  362. 6.3962 -2.5427 0.0000 C 0 0 0 0 0
  363. 3.7981 2.9573 0.0000 C 0 0 0 0 0
  364. 2.8641 -1.5219 0.0000 C 0 0 0 0 0
  365. 3.7702 -3.0774 0.0000 C 0 0 0 0 0
  366. 2.8641 -2.5635 0.0000 C 0 0 0 0 0
  367. 7.2901 -3.0774 0.0000 C 0 0 0 0 0
  368. 2.0000 -1.0186 0.0000 C 0 0 0 0 0
  369. 2.0000 -3.0669 0.0000 C 0 0 0 0 0
  370. 8.1962 -1.5219 0.0000 C 0 0 0 0 0
  371. 11 1 1 1 0 0
  372. 13 2 1 6 0 0
  373. 14 3 1 1 0 0
  374. 4 20 1 0 0 0
  375. 5 24 2 0 0 0
  376. 6 27 2 0 0 0
  377. 7 12 1 0 0 0
  378. 7 15 1 0 0 0
  379. 7 16 1 0 0 0
  380. 8 17 1 0 0 0
  381. 8 19 2 0 0 0
  382. 9 16 2 0 0 0
  383. 9 27 1 0 0 0
  384. 10 24 1 0 0 0
  385. 10 27 1 0 0 0
  386. 11 12 1 0 0 0
  387. 11 13 1 0 0 0
  388. 13 14 1 0 0 0
  389. 14 20 1 0 0 0
  390. 15 17 2 0 0 0
  391. 15 18 1 0 0 0
  392. 16 19 1 0 0 0
  393. 17 22 1 0 0 0
  394. 18 21 2 0 0 0
  395. 19 24 1 0 0 0
  396. 21 23 1 0 0 0
  397. 21 25 1 0 0 0
  398. 22 23 2 0 0 0
  399. 23 26 1 0 0 0
  400. M END
  401. > <DRUGBANK_ID>
  402. DB00140
  403. > <DRUGBANK_GENERIC_NAME>
  404. Riboflavin
  405. > <DRUGBANK_MOLECULAR_FORMULA>
  406. C17H20N4O6
  407. > <DRUGBANK_MOLECULAR_WEIGHT>
  408. 376.3639
  409. > <DRUGBANK_EXACT_MASS>
  410. 376.138284392
  411. > <DRUGBANK_IUPAC_NAME>
  412. 7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione
  413. > <DRUGBANK_INCHI>
  414. InChI=1/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m1/s1/f/h20H
  415. > <DRUGBANK_INCHI_KEY>
  416. InChIKey=AUNGANRZJHBGPY-SGAFLTRODE
  417. > <DRUGBANK_CANONICAL_SMILES>
  418. CC1=CC2=C(C=C1C)N(CC(O)C(O)C(O)CO)C1=NC(=O)NC(=O)C1=N2
  419. > <DRUGBANK_ISOMERIC_SMILES>
  420. CC1=CC2=C(C=C1C)N(C[C@@H](O)[C@@H](O)[C@@H](O)CO)C1=NC(=O)NC(=O)C1=N2
  421. $$$$
  422. 141
  423. OpenBabel05061022042D
  424. 15 15 0 0 0 0 0 0 0 0999 V2000
  425. 5.1350 -0.6900 0.0000 O 0 0 0 0 0
  426. 2.5369 0.8100 0.0000 O 0 0 0 0 0
  427. 2.5369 -1.1900 0.0000 O 0 0 0 0 0
  428. 6.0010 0.8100 0.0000 O 0 0 0 0 0
  429. 5.1350 -2.6900 0.0000 O 0 0 0 0 0
  430. 6.0010 1.8100 0.0000 O 0 0 0 0 0
  431. 4.2690 1.8100 0.0000 N 0 0 0 0 0
  432. 3.4030 0.3100 0.0000 C 0 0 0 0 0
  433. 4.2690 0.8100 0.0000 C 0 0 0 0 0
  434. 3.4030 -0.6900 0.0000 C 0 0 0 0 0
  435. 4.2690 -1.1900 0.0000 C 0 0 0 0 0
  436. 5.1350 0.3100 0.0000 C 0 0 0 0 0
  437. 4.2690 -2.1900 0.0000 C 0 0 0 0 0
  438. 5.1350 2.3100 0.0000 C 0 0 0 0 0
  439. 5.1350 3.3100 0.0000 C 0 0 0 0 0
  440. 1 11 1 0 0 0
  441. 1 12 1 0 0 0
  442. 8 2 1 6 0 0
  443. 10 3 1 1 0 0
  444. 4 12 1 0 0 0
  445. 5 13 1 0 0 0
  446. 6 14 2 0 0 0
  447. 9 7 1 1 0 0
  448. 7 14 1 0 0 0
  449. 8 9 1 0 0 0
  450. 8 10 1 0 0 0
  451. 9 12 1 0 0 0
  452. 10 11 1 0 0 0
  453. 11 13 1 6 0 0
  454. 14 15 1 0 0 0
  455. M END
  456. > <DRUGBANK_ID>
  457. DB00141
  458. > <DRUGBANK_GENERIC_NAME>
  459. N-Acetyl-D-glucosamine
  460. > <DRUGBANK_MOLECULAR_FORMULA>
  461. C8H15NO6
  462. > <DRUGBANK_MOLECULAR_WEIGHT>
  463. 221.2078
  464. > <DRUGBANK_EXACT_MASS>
  465. 221.089937217
  466. > <DRUGBANK_IUPAC_NAME>
  467. N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
  468. > <DRUGBANK_INCHI>
  469. InChI=1/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8?/m1/s1/f/h9H
  470. > <DRUGBANK_INCHI_KEY>
  471. InChIKey=OVRNDRQMDRJTHS-DTCHKKINDS
  472. > <DRUGBANK_CANONICAL_SMILES>
  473. CC(=O)NC1C(O)OC(CO)C(O)C1O
  474. > <DRUGBANK_ISOMERIC_SMILES>
  475. CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
  476. $$$$
  477. 142
  478. OpenBabel05061022042D
  479. 10 9 0 0 0 0 0 0 0 0999 V2000
  480. 5.4641 1.0600 0.0000 O 0 0 0 0 0
  481. 2.0000 -1.9400 0.0000 O 0 0 0 0 0
  482. 4.5981 2.5600 0.0000 O 0 0 0 0 0
  483. 3.7321 -1.9400 0.0000 O 0 0 0 0 0
  484. 2.8660 1.5600 0.0000 N 0 0 0 0 0
  485. 3.7321 0.0600 0.0000 C 0 0 0 0 0
  486. 3.7321 1.0600 0.0000 C 0 0 0 0 0
  487. 2.8660 -0.4400 0.0000 C 0 0 0 0 0
  488. 4.5981 1.5600 0.0000 C 0 0 0 0 0
  489. 2.8660 -1.4400 0.0000 C 0 0 0 0 0
  490. 1 9 1 0 0 0
  491. 2 10 1 0 0 0
  492. 3 9 2 0 0 0
  493. 4 10 2 0 0 0
  494. 7 5 1 6 0 0
  495. 6 7 1 0 0 0
  496. 6 8 1 0 0 0
  497. 7 9 1 0 0 0
  498. 8 10 1 0 0 0
  499. M END
  500. > <DRUGBANK_ID>
  501. DB00142
  502. > <DRUGBANK_GENERIC_NAME>
  503. L-Glutamic Acid
  504. > <DRUGBANK_MOLECULAR_FORMULA>
  505. C5H9NO4
  506. > <DRUGBANK_MOLECULAR_WEIGHT>
  507. 147.1293
  508. > <DRUGBANK_EXACT_MASS>
  509. 147.053157781
  510. > <DRUGBANK_IUPAC_NAME>
  511. (2S)-2-aminopentanedioic acid
  512. > <DRUGBANK_INCHI>
  513. InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1/f/h7,9H
  514. > <DRUGBANK_INCHI_KEY>
  515. InChIKey=WHUUTDBJXJRKMK-IQTGVIGADK
  516. > <DRUGBANK_CANONICAL_SMILES>
  517. NC(CCC(O)=O)C(O)=O
  518. > <DRUGBANK_ISOMERIC_SMILES>
  519. N[C@@H](CCC(O)=O)C(O)=O
  520. $$$$
  521. 143
  522. OpenBabel05061022042D
  523. 20 19 0 0 0 0 0 0 0 0999 V2000
  524. 7.7331 -1.3450 0.0000 S 0 0 0 0 0
  525. 6.8671 -0.8450 0.0000 O 0 0 0 0 0
  526. 9.4651 1.6550 0.0000 O 0 0 0 0 0
  527. 2.5369 0.6550 0.0000 O 0 0 0 0 0
  528. 3.4030 -0.8450 0.0000 O 0 0 0 0 0
  529. 12.9292 0.6550 0.0000 O 0 0 0 0 0
  530. 12.0632 -0.8450 0.0000 O 0 0 0 0 0
  531. 7.7331 0.6550 0.0000 N 0 0 0 0 0
  532. 4.2690 1.6550 0.0000 N 0 0 0 0 0
  533. 10.3312 0.1550 0.0000 N 0 0 0 0 0
  534. 5.1350 0.1550 0.0000 C 0 0 0 0 0
  535. 6.0010 0.6550 0.0000 C 0 0 0 0 0
  536. 8.5991 0.1550 0.0000 C 0 0 0 0 0
  537. 4.2690 0.6550 0.0000 C 0 0 0 0 0
  538. 6.8671 0.1550 0.0000 C 0 0 0 0 0
  539. 8.5991 -0.8450 0.0000 C 0 0 0 0 0
  540. 9.4651 0.6550 0.0000 C 0 0 0 0 0
  541. 3.4030 0.1550 0.0000 C 0 0 0 0 0
  542. 11.1972 0.6550 0.0000 C 0 0 0 0 0
  543. 12.0632 0.1550 0.0000 C 0 0 0 0 0
  544. 1 16 1 0 0 0
  545. 2 15 2 0 0 0
  546. 3 17 2 0 0 0
  547. 4 18 1 0 0 0
  548. 5 18 2 0 0 0
  549. 6 20 1 0 0 0
  550. 7 20 2 0 0 0
  551. 13 8 1 6 0 0
  552. 8 15 1 0 0 0
  553. 14 9 1 1 0 0
  554. 10 17 1 0 0 0
  555. 10 19 1 0 0 0
  556. 11 12 1 0 0 0
  557. 11 14 1 0 0 0
  558. 12 15 1 0 0 0
  559. 13 16 1 0 0 0
  560. 13 17 1 0 0 0
  561. 14 18 1 0 0 0
  562. 19 20 1 0 0 0
  563. M END
  564. > <DRUGBANK_ID>
  565. DB00143
  566. > <DRUGBANK_GENERIC_NAME>
  567. Glutathione
  568. > <DRUGBANK_MOLECULAR_FORMULA>
  569. C10H17N3O6S
  570. > <DRUGBANK_MOLECULAR_WEIGHT>
  571. 307.323
  572. > <DRUGBANK_EXACT_MASS>
  573. 307.083805981
  574. > <DRUGBANK_IUPAC_NAME>
  575. (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
  576. > <DRUGBANK_INCHI>
  577. InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1/f/h12-13,15,18H
  578. > <DRUGBANK_INCHI_KEY>
  579. InChIKey=RWSXRVCMGQZWBV-VSCBVDDUDG
  580. > <DRUGBANK_CANONICAL_SMILES>
  581. NC(CCC(=O)NC(CS)C(=O)NCC(O)=O)C(O)=O
  582. > <DRUGBANK_ISOMERIC_SMILES>
  583. N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
  584. $$$$
  585. 144
  586. OpenBabel05061022042D
  587. 25 24 0 0 0 0 0 0 0 0999 V2000
  588. 8.9282 1.3450 0.0000 P 0 0 0 0 0
  589. 5.4641 1.3450 0.0000 O 0 0 0 0 0
  590. 8.0622 0.8450 0.0000 O 0 0 0 0 0
  591. 5.4641 -0.6550 0.0000 O 0 0 0 0 0
  592. 9.7942 1.8450 0.0000 O 0 0 0 0 0
  593. 8.4282 2.2110 0.0000 O 0 0 0 0 0
  594. 9.4282 0.4790 0.0000 O 0 0 0 0 0
  595. 4.5981 -0.1550 0.0000 O 0 0 0 0 0
  596. 6.3301 -2.1550 0.0000 O 0 0 0 0 0
  597. 13.2583 1.8450 0.0000 O 0 0 0 0 0
  598. 12.3923 0.3450 0.0000 O 0 0 0 0 0
  599. 11.5263 2.8450 0.0000 N 0 0 0 0 0
  600. 6.3301 0.8450 0.0000 C 0 0 0 0 0
  601. 7.1962 1.3450 0.0000 C 0 0 0 0 0
  602. 6.3301 -0.1550 0.0000 C 0 0 0 0 0
  603. 3.7321 1.3450 0.0000 C 0 0 0 0 0
  604. 4.5981 0.8450 0.0000 C 0 0 0 0 0
  605. 2.8660 0.8450 0.0000 C 0 0 0 0 0
  606. 10.6603 1.3450 0.0000 C 0 0 0 0 0
  607. 11.5263 1.8450 0.0000 C 0 0 0 0 0
  608. 2.0000 1.3450 0.0000 C 0 0 0 0 0
  609. 5.4641 -1.6550 0.0000 C 0 0 0 0 0
  610. 4.5981 -2.1550 0.0000 C 0 0 0 0 0
  611. 12.3923 1.3450 0.0000 C 0 0 0 0 0
  612. 4.5981 -3.1550 0.0000 C 0 0 0 0 0
  613. 1 3 1 0 0 0
  614. 1 5 1 0 0 0
  615. 1 6 1 6 0 0
  616. 1 7 2 0 0 0
  617. 13 2 1 1 0 0
  618. 2 17 1 0 0 0
  619. 3 14 1 0 0 0
  620. 4 15 1 0 0 0
  621. 4 22 1 0 0 0
  622. 5 19 1 0 0 0
  623. 8 17 2 0 0 0
  624. 9 22 2 0 0 0
  625. 10 24 1 0 0 0
  626. 11 24 2 0 0 0
  627. 20 12 1 6 0 0
  628. 13 14 1 0 0 0
  629. 13 15 1 0 0 0
  630. 16 17 1 0 0 0
  631. 16 18 1 0 0 0
  632. 18 21 1 0 0 0
  633. 19 20 1 0 0 0
  634. 20 24 1 0 0 0
  635. 22 23 1 0 0 0
  636. 23 25 1 0 0 0
  637. M END
  638. > <DRUGBANK_ID>
  639. DB00144
  640. > <DRUGBANK_GENERIC_NAME>
  641. Phosphatidylserine
  642. > <DRUGBANK_MOLECULAR_FORMULA>
  643. C13H24NO10P
  644. > <DRUGBANK_MOLECULAR_WEIGHT>
  645. 385.3041
  646. > <DRUGBANK_EXACT_MASS>
  647. 385.113782505
  648. > <DRUGBANK_IUPAC_NAME>
  649. (2S)-2-amino-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
  650. > <DRUGBANK_INCHI>
  651. InChI=1/C13H24NO10P/c1-3-5-12(16)24-9(6-21-11(15)4-2)7-22-25(19,20)23-8-10(14)13(17)18/h9-10H,3-8,14H2,1-2H3,(H,17,18)(H,19,20)/t9-,10+/m1/s1/f/h17,19H
  652. > <DRUGBANK_INCHI_KEY>
  653. InChIKey=UNJJBGNPUUVVFQ-YVKSVTACDW
  654. > <DRUGBANK_CANONICAL_SMILES>
  655. CCCC(=O)OC(COC(=O)CC)COP(O)(=O)OCC(N)C(O)=O
  656. > <DRUGBANK_ISOMERIC_SMILES>
  657. CCCC(=O)O[C@H](COC(=O)CC)CO[P@](O)(=O)OC[C@H](N)C(O)=O
  658. $$$$
  659. 145
  660. OpenBabel05061022042D
  661. 5 4 0 0 0 0 0 0 0 0999 V2000
  662. 2.5369 0.7500 0.0000 O 0 0 0 0 0
  663. 3.4030 -0.7500 0.0000 O 0 0 0 0 0
  664. 5.1350 0.2500 0.0000 N 0 0 0 0 0
  665. 4.2690 0.7500 0.0000 C 0 0 0 0 0
  666. 3.4030 0.2500 0.0000 C 0 0 0 0 0
  667. 1 5 1 0 0 0
  668. 2 5 2 0 0 0
  669. 3 4 1 0 0 0
  670. 4 5 1 0 0 0
  671. M END
  672. > <DRUGBANK_ID>
  673. DB00145
  674. > <DRUGBANK_GENERIC_NAME>
  675. Glycine
  676. > <DRUGBANK_MOLECULAR_FORMULA>
  677. C2H5NO2
  678. > <DRUGBANK_MOLECULAR_WEIGHT>
  679. 75.0666
  680. > <DRUGBANK_EXACT_MASS>
  681. 75.032028409
  682. > <DRUGBANK_IUPAC_NAME>
  683. 2-aminoacetic acid
  684. > <DRUGBANK_INCHI>
  685. InChI=1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/f/h4H
  686. > <DRUGBANK_INCHI_KEY>
  687. InChIKey=DHMQDGOQFOQNFH-JLSKMEETCN
  688. > <DRUGBANK_CANONICAL_SMILES>
  689. NCC(O)=O
  690. > <DRUGBANK_ISOMERIC_SMILES>
  691. NCC(O)=O
  692. $$$$
  693. 146
  694. OpenBabel05061022042D
  695. 29 31 0 0 0 0 0 0 0 0999 V2000
  696. 9.6100 5.5057 0.0000 O 0 0 0 0 0
  697. 2.0000 -5.0136 0.0000 O 0 0 0 0 0
  698. 5.4641 0.9864 0.0000 C 0 0 0 0 0
  699. 6.4103 1.2912 0.0000 C 0 0 0 0 0
  700. 5.4641 -0.0136 0.0000 C 0 0 0 0 0
  701. 6.9939 0.4864 0.0000 C 0 0 0 0 0
  702. 6.4103 -0.3183 0.0000 C 0 0 0 0 0
  703. 4.5981 1.4864 0.0000 C 0 0 0 0 0
  704. 6.7210 2.2417 0.0000 C 0 0 0 0 0
  705. 4.5981 -0.5136 0.0000 C 0 0 0 0 0
  706. 5.4641 1.9864 0.0000 C 0 0 0 0 0
  707. 3.7321 0.9864 0.0000 C 0 0 0 0 0
  708. 3.7321 -0.0136 0.0000 C 0 0 0 0 0
  709. 7.6995 2.4479 0.0000 C 0 0 0 0 0
  710. 6.0531 2.9860 0.0000 C 0 0 0 0 0
  711. 4.5981 -1.5136 0.0000 C 0 0 0 0 0
  712. 8.0102 3.3984 0.0000 C 0 0 0 0 0
  713. 8.9887 3.6047 0.0000 C 0 0 0 0 0
  714. 3.7321 -2.0136 0.0000 C 0 0 0 0 0
  715. 9.2993 4.5552 0.0000 C 0 0 0 0 0
  716. 3.7321 -3.0136 0.0000 C 0 0 0 0 0
  717. 2.8660 -3.5136 0.0000 C 0 0 0 0 0
  718. 8.3488 4.8658 0.0000 C 0 0 0 0 0
  719. 10.2498 4.2445 0.0000 C 0 0 0 0 0
  720. 4.5981 -3.5136 0.0000 C 0 0 0 0 0
  721. 2.8660 -4.5136 0.0000 C 0 0 0 0 0
  722. 4.5981 -4.5136 0.0000 C 0 0 0 0 0
  723. 3.7321 -5.0136 0.0000 C 0 0 0 0 0
  724. 5.4641 -3.0136 0.0000 C 0 0 0 0 0
  725. 1 20 1 0 0 0
  726. 26 2 1 1 0 0
  727. 3 4 1 0 0 0
  728. 3 5 1 0 0 0
  729. 3 8 1 0 0 0
  730. 3 11 1 1 0 0
  731. 4 6 1 0 0 0
  732. 4 9 1 0 0 0
  733. 5 7 1 0 0 0
  734. 5 10 1 0 0 0
  735. 6 7 1 0 0 0
  736. 8 12 1 0 0 0
  737. 9 14 1 0 0 0
  738. 9 15 1 6 0 0
  739. 10 13 1 0 0 0
  740. 10 16 2 0 0 0
  741. 12 13 1 0 0 0
  742. 14 17 1 0 0 0
  743. 16 19 1 0 0 0
  744. 17 18 1 0 0 0
  745. 18 20 1 0 0 0
  746. 19 21 2 0 0 0
  747. 20 23 1 0 0 0
  748. 20 24 1 0 0 0
  749. 21 22 1 0 0 0
  750. 21 25 1 0 0 0
  751. 22 26 1 0 0 0
  752. 25 27 1 0 0 0
  753. 25 29 2 0 0 0
  754. 26 28 1 0 0 0
  755. 27 28 1 0 0 0
  756. M END
  757. > <DRUGBANK_ID>
  758. DB00146
  759. > <DRUGBANK_GENERIC_NAME>
  760. Calcidiol
  761. > <DRUGBANK_MOLECULAR_FORMULA>
  762. C27H44O2
  763. > <DRUGBANK_MOLECULAR_WEIGHT>
  764. 400.6371
  765. > <DRUGBANK_EXACT_MASS>
  766. 400.334130652
  767. > <DRUGBANK_IUPAC_NAME>
  768. (1R,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
  769. > <DRUGBANK_INCHI>
  770. InChI=1/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23-,24-,25?,27-/m1/s1
  771. > <DRUGBANK_INCHI_KEY>
  772. InChIKey=JWUBBDSIWDLEOM-BNQRRPJDBR
  773. > <DRUGBANK_CANONICAL_SMILES>
  774. CC(CCCC(C)(C)O)C1CCC2C1(C)CCCC2=CC=C1CC(O)CCC1=C
  775. > <DRUGBANK_ISOMERIC_SMILES>
  776. C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@]1(C)CCC\C2=C/C=C1/C[C@H](O)CCC1=C
  777. $$$$
  778. 147
  779. OpenBabel05061022042D
  780. 12 12 0 0 0 0 0 0 0 0999 V2000
  781. 2.5369 0.2500 0.0000 O 0 0 0 0 0
  782. 6.8671 -0.2500 0.0000 O 0 0 0 0 0
  783. 3.4030 1.7500 0.0000 O 0 0 0 0 0
  784. 4.2690 -1.7500 0.0000 N 0 0 0 0 0
  785. 5.1350 -0.2500 0.0000 C 0 0 0 0 0
  786. 4.2690 0.2500 0.0000 C 0 0 0 0 0
  787. 3.4030 -0.2500 0.0000 C 0 0 0 0 0
  788. 3.4030 -1.2500 0.0000 C 0 0 0 0 0
  789. 6.0010 0.2500 0.0000 C 0 0 0 0 0
  790. 5.1350 -1.2500 0.0000 C 0 0 0 0 0
  791. 2.5369 -1.7500 0.0000 C 0 0 0 0 0
  792. 4.2690 1.2500 0.0000 C 0 0 0 0 0
  793. 1 7 1 0 0 0
  794. 2 9 1 0 0 0
  795. 3 12 2 0 0 0
  796. 4 8 2 0 0 0
  797. 4 10 1 0 0 0
  798. 5 6 1 0 0 0
  799. 5 9 1 0 0 0
  800. 5 10 2 0 0 0
  801. 6 7 2 0 0 0
  802. 6 12 1 0 0 0
  803. 7 8 1 0 0 0
  804. 8 11 1 0 0 0
  805. M END
  806. > <DRUGBANK_ID>
  807. DB00147
  808. > <DRUGBANK_GENERIC_NAME>
  809. Pyridoxal
  810. > <DRUGBANK_MOLECULAR_FORMULA>
  811. C8H9NO3
  812. > <DRUGBANK_MOLECULAR_WEIGHT>
  813. 167.162
  814. > <DRUGBANK_EXACT_MASS>
  815. 167.058243159
  816. > <DRUGBANK_IUPAC_NAME>
  817. 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
  818. > <DRUGBANK_INCHI>
  819. InChI=1/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
  820. > <DRUGBANK_INCHI_KEY>
  821. InChIKey=RADKZDMFGJYCBB-UHFFFAOYAP
  822. > <DRUGBANK_CANONICAL_SMILES>
  823. CC1=NC=C(CO)C(C=O)=C1O
  824. > <DRUGBANK_ISOMERIC_SMILES>
  825. CC1=NC=C(CO)C(C=O)=C1O
  826. $$$$
  827. 148
  828. OpenBabel05061022042D
  829. 9 8 0 0 0 0 0 0 0 0999 V2000
  830. 6.8671 -0.0950 0.0000 O 0 0 0 0 0
  831. 6.0010 1.4050 0.0000 O 0 0 0 0 0
  832. 4.2690 0.4050 0.0000 N 0 0 0 0 0
  833. 2.5369 0.4050 0.0000 N 0 0 0 0 0
  834. 3.4030 -1.0950 0.0000 N 0 0 0 0 0
  835. 5.1350 -0.0950 0.0000 C 0 0 0 0 0
  836. 4.2690 1.4050 0.0000 C 0 0 0 0 0
  837. 3.4030 -0.0950 0.0000 C 0 0 0 0 0
  838. 6.0010 0.4050 0.0000 C 0 0 0 0 0
  839. 1 9 1 0 0 0
  840. 2 9 2 0 0 0
  841. 3 6 1 0 0 0
  842. 3 7 1 0 0 0
  843. 3 8 1 0 0 0
  844. 4 8 1 0 0 0
  845. 5 8 2 0 0 0
  846. 6 9 1 0 0 0
  847. M END
  848. > <DRUGBANK_ID>
  849. DB00148
  850. > <DRUGBANK_GENERIC_NAME>
  851. Creatine
  852. > <DRUGBANK_MOLECULAR_FORMULA>
  853. C4H9N3O2
  854. > <DRUGBANK_MOLECULAR_WEIGHT>
  855. 131.1332
  856. > <DRUGBANK_EXACT_MASS>
  857. 131.069476547
  858. > <DRUGBANK_IUPAC_NAME>
  859. 2-(carbamimidoyl-methylamino)acetic acid
  860. > <DRUGBANK_INCHI>
  861. InChI=1/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)/f/h5,8H,6H2/b5-4+
  862. > <DRUGBANK_INCHI_KEY>
  863. InChIKey=CVSVTCORWBXHQV-LXPHPXGCDO
  864. > <DRUGBANK_CANONICAL_SMILES>
  865. [H]N=C(N)N(C)CC(O)=O
  866. > <DRUGBANK_ISOMERIC_SMILES>
  867. [H]\N=C(/N)N(C)CC(O)=O
  868. $$$$
  869. 149
  870. OpenBabel05061022042D
  871. 9 8 0 0 0 0 0 0 0 0999 V2000
  872. 5.4641 0.5000 0.0000 O 0 0 0 0 0
  873. 4.5981 2.0000 0.0000 O 0 0 0 0 0
  874. 2.8660 1.0000 0.0000 N 0 0 0 0 0
  875. 2.8660 -1.0000 0.0000 C 0 0 0 0 0
  876. 3.7321 -0.5000 0.0000 C 0 0 0 0 0
  877. 3.7321 0.5000 0.0000 C 0 0 0 0 0
  878. 2.8660 -2.0000 0.0000 C 0 0 0 0 0
  879. 2.0000 -0.5000 0.0000 C 0 0 0 0 0
  880. 4.5981 1.0000 0.0000 C 0 0 0 0 0
  881. 1 9 1 0 0 0
  882. 2 9 2 0 0 0
  883. 3 6 1 0 0 0
  884. 4 5 1 0 0 0
  885. 4 7 1 0 0 0
  886. 4 8 1 0 0 0
  887. 5 6 1 0 0 0
  888. 6 9 1 0 0 0
  889. M END
  890. > <DRUGBANK_ID>
  891. DB00149
  892. > <DRUGBANK_GENERIC_NAME>
  893. L-Leucine
  894. > <DRUGBANK_MOLECULAR_FORMULA>
  895. C6H13NO2
  896. > <DRUGBANK_MOLECULAR_WEIGHT>
  897. 131.1729
  898. > <DRUGBANK_EXACT_MASS>
  899. 131.094628665
  900. > <DRUGBANK_IUPAC_NAME>
  901. 2-amino-4-methylpentanoic acid
  902. > <DRUGBANK_INCHI>
  903. InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/f/h8H
  904. > <DRUGBANK_INCHI_KEY>
  905. InChIKey=ROHFNLRQFUQHCH-FZOZFQFYCT
  906. > <DRUGBANK_CANONICAL_SMILES>
  907. CC(C)CC(N)C(O)=O
  908. > <DRUGBANK_ISOMERIC_SMILES>
  909. CC(C)C[C@@H](N)C(O)=O
  910. $$$$