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/data/big.smi

http://github.com/rajarshi/cdkr
Unknown | 277 lines | 277 code | 0 blank | 0 comment | 0 complexity | 59204abc101eeae83588057382c5262d MD5 | raw file
  1. C(Br)(Cl)(Cl)Cl dan001.sdf
  2. ClC(F)(F)F dan002.sdf
  3. C(Cl)(Cl)(Cl)Cl dan003.sdf
  4. C(F)(F)(F)F dan004.sdf
  5. BrC(Br)Br dan005.sdf
  6. C(Cl)(F)F dan006.sdf
  7. C(Cl)(Cl)F dan007.sdf
  8. C(Cl)(Cl)Cl dan008.sdf
  9. C(F)(F)F dan009.sdf
  10. C(Br)Br dan010.sdf
  11. C(Cl)Cl dan011.sdf
  12. C(F)F dan012.sdf
  13. C(I)I dan013.sdf
  14. O=C dan014.sdf
  15. C(=O)O dan015.sdf
  16. CBr dan016.sdf
  17. CCl dan017.sdf
  18. CF dan018.sdf
  19. CI dan019.sdf
  20. CO dan020.sdf
  21. CS dan021.sdf
  22. C(C(F)(F)F)(Cl)(Cl)F dan022.sdf
  23. C(C(F)(F)F)(F)(F)F dan023.sdf
  24. C(C(Cl)Cl)(F)(F)F dan024.sdf
  25. C(=C(/Cl)Cl)/Cl dan025.sdf
  26. C(C=O)(Cl)(Cl)Cl dan026.sdf
  27. C(C(Cl)(Cl)Cl)(Cl)Cl dan027.sdf
  28. C(C(F)(F)F)(F)F dan028.sdf
  29. C(C(Br)Br)(Br)Br dan029.sdf
  30. C(CCl)(Cl)(Cl)Cl dan030.sdf
  31. C(C(Cl)Cl)(Cl)Cl dan031.sdf
  32. C=C(F)F dan032.sdf
  33. C(C(F)F)(F)F dan033.sdf
  34. C=CBr dan034.sdf
  35. CC(=O)Cl dan035.sdf
  36. CC(Cl)(Cl)Cl dan036.sdf
  37. C(CCl)(Cl)Cl dan037.sdf
  38. C=CF dan038.sdf
  39. CC(F)(F)F dan039.sdf
  40. CC(Br)Br dan040.sdf
  41. C(CBr)Br dan041.sdf
  42. C(C)(Cl)Cl dan042.sdf
  43. C(CCl)Cl dan043.sdf
  44. CC(F)F dan044.sdf
  45. C(CF)F dan045.sdf
  46. CC(=O)O dan046.sdf
  47. COC=O dan047.sdf
  48. CCBr dan048.sdf
  49. CCCl dan049.sdf
  50. CCF dan050.sdf
  51. CCI dan051.sdf
  52. COC dan052.sdf
  53. CCO dan053.sdf
  54. OCCO dan054.sdf
  55. CSC dan055.sdf
  56. CCS dan056.sdf
  57. CSSC dan057.sdf
  58. SCCS dan058.sdf
  59. CC(=C)Cl dan059.sdf
  60. C(C(CCl)Cl)Cl dan060.sdf
  61. C([C@@H](C)Cl)Cl dan061.sdf
  62. CC(=O)C dan062.sdf
  63. CCC=O dan063.sdf
  64. C[C@@H]1CO1 dan064.sdf
  65. CCOC=O dan065.sdf
  66. CC(=O)OC dan066.sdf
  67. CCC(=O)O dan067.sdf
  68. C(CC)Br dan068.sdf
  69. CC(C)Cl dan069.sdf
  70. CCCCl dan070.sdf
  71. CC(C)I dan071.sdf
  72. CCCI dan072.sdf
  73. CC(C)O dan073.sdf
  74. CCOC dan074.sdf
  75. CCCO dan075.sdf
  76. C[C@@H](O)CO dan076.sdf
  77. C(CCO)O dan077.sdf
  78. CC(C)S dan078.sdf
  79. CCCS dan079.sdf
  80. c1ccco1 dan080.sdf
  81. c1cccs1 dan081.sdf
  82. C1C=CCO1 dan082.sdf
  83. CC(=C)C(=O)O dan083.sdf
  84. C([C@@H](CC)Cl)Cl dan084.sdf
  85. C[C@H]([C@@H](C)Cl)Cl dan085.sdf
  86. C(=O)CCC dan086.sdf
  87. CCC(=O)C dan087.sdf
  88. CC(C)C=O dan088.sdf
  89. O1CCCC1 dan089.sdf
  90. CCCC(=O)O dan090.sdf
  91. CCOC(=O)C dan091.sdf
  92. CC(C)C(=O)O dan092.sdf
  93. COC(=O)CC dan093.sdf
  94. CCCOC=O dan094.sdf
  95. S1CCCC1 dan095.sdf
  96. C(CCC)Br dan096.sdf
  97. C[C@@H](CC)Br dan097.sdf
  98. CCCCCl dan098.sdf
  99. C[C@@H](CC)Cl dan099.sdf
  100. CC(C)(C)Cl dan100.sdf
  101. CC(C)CCl dan101.sdf
  102. CCCCO dan102.sdf
  103. C[C@@H](CC)O dan103.sdf
  104. CCOCC dan104.sdf
  105. C(C(C)C)O dan105.sdf
  106. CC(C)(C)O dan106.sdf
  107. CCCOC dan107.sdf
  108. OCC[C@H](C)O dan108.sdf
  109. OCCCCO dan109.sdf
  110. C[C@H](O)[C@H](O)C dan110.sdf
  111. C(C(CO)C)O dan111.sdf
  112. CCCCS dan112.sdf
  113. CC[C@@H](S)C dan113.sdf
  114. CC(C)(C)S dan114.sdf
  115. CC(C)CS dan115.sdf
  116. CSCCC dan116.sdf
  117. c1cc(sc1)C dan117.sdf
  118. CC(C)C(=O)C dan118.sdf
  119. CCCCC=O dan119.sdf
  120. CCCC(=O)C dan120.sdf
  121. CCC(=O)CC dan121.sdf
  122. CCCCOC=O dan122.sdf
  123. C[C@H](CC)OC=O dan123.sdf
  124. CC(C)(C)OC=O dan124.sdf
  125. CCOC(=O)CC dan125.sdf
  126. CC(C)COC=O dan126.sdf
  127. CC(=O)OC(C)C dan127.sdf
  128. CCCC(=O)OC dan128.sdf
  129. CC(C)CC(=O)O dan129.sdf
  130. CC(C)(C)C(=O)O dan130.sdf
  131. CCCCC(=O)O dan131.sdf
  132. CCCOC(=O)C dan132.sdf
  133. CCCCCCl dan133.sdf
  134. C(C(C)(C)C)O dan134.sdf
  135. CCOC(C)C dan135.sdf
  136. CCOCCC dan136.sdf
  137. C([C@@H](CC)C)O dan137.sdf
  138. CC(CC)(C)O dan138.sdf
  139. C(CC(C)C)O dan139.sdf
  140. C[C@@H](C(C)C)O dan140.sdf
  141. CCCCOC dan141.sdf
  142. CC[C@H](C)OC dan142.sdf
  143. CC(C)(C)OC dan143.sdf
  144. C(CCCC)O dan144.sdf
  145. C[C@@H](CCC)O dan145.sdf
  146. CCC(CC)O dan146.sdf
  147. OCCCCCO dan147.sdf
  148. CSCCCC dan148.sdf
  149. CSC(C)(C)C dan149.sdf
  150. CCCCCS dan150.sdf
  151. c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl dan151.sdf
  152. c1(c(c(c(c(c1F)F)F)F)F)F dan152.sdf
  153. c1cc(c(cc1Cl)Cl)Cl dan153.sdf
  154. c1c(cccc1Cl)Cl dan154.sdf
  155. c1(ccccc1Cl)Cl dan155.sdf
  156. c1(ccc(cc1)Cl)Cl dan156.sdf
  157. c1ccc(cc1O)Cl dan157.sdf
  158. c1cccc(c1O)Cl dan158.sdf
  159. c1cc(ccc1O)Cl dan159.sdf
  160. c1(ccccc1)O dan160.sdf
  161. c1(ccccc1O)O dan161.sdf
  162. c1(cccc(c1)O)O dan162.sdf
  163. c1cc(ccc1O)O dan163.sdf
  164. C1CCC(=O)CC1 dan164.sdf
  165. CC(=O)CC(=O)OCC dan165.sdf
  166. CCOC(=O)C(=O)OCC dan166.sdf
  167. C1CCC(CC1)O dan167.sdf
  168. CC(=O)C(C)(C)C dan168.sdf
  169. CC(C)C(=O)CC dan169.sdf
  170. CCCCCC=O dan170.sdf
  171. CC(=O)CCCC dan171.sdf
  172. CCC(=O)CCC dan172.sdf
  173. CC(=O)CC(C)C dan173.sdf
  174. CC(=O)[C@@H](C)CC dan174.sdf
  175. CC(=O)OCCCC dan175.sdf
  176. CC(=O)O[C@@H](C)CC dan176.sdf
  177. CC(=O)OC(C)(C)C dan177.sdf
  178. CCCC(=O)OCC dan178.sdf
  179. CCC(CC)C(=O)O dan179.sdf
  180. CCOC(=O)C(C)C dan180.sdf
  181. CCCCCC(=O)O dan181.sdf
  182. CC(=O)OCC(C)C dan182.sdf
  183. CCCCCOC=O dan183.sdf
  184. CCCOC(=O)CC dan184.sdf
  185. CCOCCCC dan185.sdf
  186. CCOC(C)(C)C dan186.sdf
  187. CC(C)OC(C)C dan187.sdf
  188. CCC(CC)CO dan188.sdf
  189. CCCCCCO dan189.sdf
  190. C[C@H](CCCC)O dan190.sdf
  191. C([C@H](CCC)C)O dan191.sdf
  192. C[C@@H](CC(C)C)O dan192.sdf
  193. CCCCCOC dan193.sdf
  194. OCCCCCCO dan194.sdf
  195. CC(C[C@H](C)O)(C)O dan195.sdf
  196. CCCSCCC dan196.sdf
  197. CCSC(C)(C)C dan197.sdf
  198. CCCCCCS dan198.sdf
  199. CCCSSCCC dan199.sdf
  200. c1ccccc1C(Cl)(Cl)Cl dan200.sdf
  201. c1(ccccc1)C(Cl)Cl dan201.sdf
  202. c1ccccc1C(=O)O dan202.sdf
  203. c1cc(ccc1O)C=O dan203.sdf
  204. c1(ccccc1O)C=O dan204.sdf
  205. c1ccccc1CCl dan205.sdf
  206. c1(ccccc1)CO dan206.sdf
  207. c1ccc(cc1O)C dan207.sdf
  208. c1cccc(c1O)C dan208.sdf
  209. c1cc(ccc1O)C dan209.sdf
  210. CCOC(=O)CC(=O)OCC dan210.sdf
  211. CC(C)C(=O)C(C)C dan211.sdf
  212. CCCCCCC=O dan212.sdf
  213. CC(=O)CCCCC dan213.sdf
  214. CCCC(=O)CCC dan214.sdf
  215. C1(CCCCC1)(C)O dan215.sdf
  216. CC(=O)CCC(C)C dan216.sdf
  217. CCCCOC(=O)CC dan217.sdf
  218. CC(C)CC(=O)OCC dan218.sdf
  219. CCCCCCC(=O)O dan219.sdf
  220. CCCCCCOC=O dan220.sdf
  221. CCCC(=O)OCCC dan221.sdf
  222. CCCCCCCO dan222.sdf
  223. C[C@H](CCCCC)O dan223.sdf
  224. C(CCCC(C)C)O dan224.sdf
  225. CCCCCCCS dan225.sdf
  226. c1cc(c(cc1C=O)OC)O dan226.sdf
  227. c1cc(ccc1CC)O dan227.sdf
  228. c1(c(cccc1C)O)C dan228.sdf
  229. c1cc(cc(c1O)C)C dan229.sdf
  230. c1c(ccc(c1O)C)C dan230.sdf
  231. c1c(c(c(cc1)C)O)C dan231.sdf
  232. c1(cc(ccc1C)O)C dan232.sdf
  233. c1c(cc(cc1O)C)C dan233.sdf
  234. CCOC(=O)/C=C/C(=O)OCC dan234.sdf
  235. CCCCCCCC=O dan235.sdf
  236. CCCCCCC(=O)C dan236.sdf
  237. CCCCOC(=O)CCC dan237.sdf
  238. CCCCCCCOC=O dan238.sdf
  239. CCCCCCOC(=O)C dan239.sdf
  240. CC(C)COC(=O)C(C)C dan240.sdf
  241. CC[C@@H](C)O[C@H](C)CC dan241.sdf
  242. C([C@@H](CCCC)CC)O dan242.sdf
  243. C(CCCCCCC)O dan243.sdf
  244. C[C@@H](CCCCCC)O dan244.sdf
  245. CCCCCCCCS dan245.sdf
  246. c1(ccccc1)C(=O)OCC dan246.sdf
  247. c1cccc(c1)COCC dan247.sdf
  248. C1(CC(=O)C=C(C1)C)(C)C dan248.sdf
  249. CC(C)CC(=O)CC(C)C dan249.sdf
  250. CCCCCCCC(=O)C dan250.sdf
  251. CCCCC(=O)CCCC dan251.sdf
  252. CCCCCCCOC(=O)C dan252.sdf
  253. CCCCCCCCC(=O)O dan253.sdf
  254. CCCCCCCCOC=O dan254.sdf
  255. CC(C)CC(CC(C)C)O dan255.sdf
  256. CCCCCCCCCO dan256.sdf
  257. CCCCCCC[C@@H](C)O dan257.sdf
  258. CCCCCCCCCS dan258.sdf
  259. c1cccc(c1C(=O)OC)C(=O)OC dan259.sdf
  260. C\C=C\c1ccc(cc1)OC dan260.sdf
  261. c1(ccc(cc1)C(C)(C)C)O dan261.sdf
  262. CCCCCCCCCC(=O)O dan262.sdf
  263. CC(C)CCOC(=O)CC(C)C dan263.sdf
  264. CCCCCCCCOC(=O)C dan264.sdf
  265. CCCCCCCCCCO dan265.sdf
  266. CCCCCCCCCCS dan266.sdf
  267. C=CC(=O)OC[C@H](CCCC)CC dan267.sdf
  268. CCCCCCCCCCC(=O)O dan268.sdf
  269. CCCCCCCCCC(=O)OC dan269.sdf
  270. CCCCCCCCCCCO dan270.sdf
  271. c1cccc(c1C(=O)OCC)C(=O)OCC dan271.sdf
  272. CCCCCCCCCCOC(=O)C dan272.sdf
  273. CCCCCCCCCCCC(=O)O dan273.sdf
  274. CCCCCCOCCCCCC dan274.sdf
  275. CCCCCCCCCCCCC(=O)O dan275.sdf
  276. c1cccc2c1C(=O)c1c(C2=O)cccc1 dan276.sdf
  277. c1cc(ccc1C(C)(C)CC(C)(C)C)O dan277.sdf