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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. 

  2. ClC(F)(F)F	dan002.sdf
    3. 

  3. C(Cl)(Cl)(Cl)Cl	dan003.sdf
    4. 

  4. C(F)(F)(F)F	dan004.sdf
    5. 

  5. BrC(Br)Br	dan005.sdf
    6. 

  6. C(Cl)(F)F	dan006.sdf
    7. 

  7. C(Cl)(Cl)F	dan007.sdf
    8. 

  8. C(Cl)(Cl)Cl	dan008.sdf
    9. 

  9. C(F)(F)F	dan009.sdf
    10. 

  10. C(Br)Br	dan010.sdf
    11. 

  11. C(Cl)Cl	dan011.sdf
    12. 

  12. C(F)F	dan012.sdf
    13. 

  13. C(I)I	dan013.sdf
    14. 

  14. O=C	dan014.sdf
    15. 

  15. C(=O)O	dan015.sdf
    16. 

  16. CBr	dan016.sdf
    17. 

  17. CCl	dan017.sdf
    18. 

  18. CF	dan018.sdf
    19. 

  19. CI	dan019.sdf
    20. 

  20. CO	dan020.sdf
    21. 

  21. CS	dan021.sdf
    22. 

  22. C(C(F)(F)F)(Cl)(Cl)F	dan022.sdf
    23. 

  23. C(C(F)(F)F)(F)(F)F	dan023.sdf
    24. 

  24. C(C(Cl)Cl)(F)(F)F	dan024.sdf
    25. 

  25. C(=C(/Cl)Cl)/Cl	dan025.sdf
    26. 

  26. C(C=O)(Cl)(Cl)Cl	dan026.sdf
    27. 

  27. C(C(Cl)(Cl)Cl)(Cl)Cl	dan027.sdf
    28. 

  28. C(C(F)(F)F)(F)F	dan028.sdf
    29. 

  29. C(C(Br)Br)(Br)Br	dan029.sdf
    30. 

  30. C(CCl)(Cl)(Cl)Cl	dan030.sdf
    31. 

  31. C(C(Cl)Cl)(Cl)Cl	dan031.sdf
    32. 

  32. C=C(F)F	dan032.sdf
    33. 

  33. C(C(F)F)(F)F	dan033.sdf
    34. 

  34. C=CBr	dan034.sdf
    35. 

  35. CC(=O)Cl	dan035.sdf
    36. 

  36. CC(Cl)(Cl)Cl	dan036.sdf
    37. 

  37. C(CCl)(Cl)Cl	dan037.sdf
    38. 

  38. C=CF	dan038.sdf
    39. 

  39. CC(F)(F)F	dan039.sdf
    40. 

  40. CC(Br)Br	dan040.sdf
    41. 

  41. C(CBr)Br	dan041.sdf
    42. 

  42. C(C)(Cl)Cl	dan042.sdf
    43. 

  43. C(CCl)Cl	dan043.sdf
    44. 

  44. CC(F)F	dan044.sdf
    45. 

  45. C(CF)F	dan045.sdf
    46. 

  46. CC(=O)O	dan046.sdf
    47. 

  47. COC=O	dan047.sdf
    48. 

  48. CCBr	dan048.sdf
    49. 

  49. CCCl	dan049.sdf
    50. 

  50. CCF	dan050.sdf
    51. 

  51. CCI	dan051.sdf
    52. 

  52. COC	dan052.sdf
    53. 

  53. CCO	dan053.sdf
    54. 

  54. OCCO	dan054.sdf
    55. 

  55. CSC	dan055.sdf
    56. 

  56. CCS	dan056.sdf
    57. 

  57. CSSC	dan057.sdf
    58. 

  58. SCCS	dan058.sdf
    59. 

  59. CC(=C)Cl	dan059.sdf
    60. 

  60. C(C(CCl)Cl)Cl	dan060.sdf
    61. 

  61. C([C@@H](C)Cl)Cl	dan061.sdf
    62. 

  62. CC(=O)C	dan062.sdf
    63. 

  63. CCC=O	dan063.sdf
    64. 

  64. C[C@@H]1CO1	dan064.sdf
    65. 

  65. CCOC=O	dan065.sdf
    66. 

  66. CC(=O)OC	dan066.sdf
    67. 

  67. CCC(=O)O	dan067.sdf
    68. 

  68. C(CC)Br	dan068.sdf
    69. 

  69. CC(C)Cl	dan069.sdf
    70. 

  70. CCCCl	dan070.sdf
    71. 

  71. CC(C)I	dan071.sdf
    72. 

  72. CCCI	dan072.sdf
    73. 

  73. CC(C)O	dan073.sdf
    74. 

  74. CCOC	dan074.sdf
    75. 

  75. CCCO	dan075.sdf
    76. 

  76. C[C@@H](O)CO	dan076.sdf
    77. 

  77. C(CCO)O	dan077.sdf
    78. 

  78. CC(C)S	dan078.sdf
    79. 

  79. CCCS	dan079.sdf
    80. 

  80. c1ccco1	dan080.sdf
    81. 

  81. c1cccs1	dan081.sdf
    82. 

  82. C1C=CCO1	dan082.sdf
    83. 

  83. CC(=C)C(=O)O	dan083.sdf
    84. 

  84. C([C@@H](CC)Cl)Cl	dan084.sdf
    85. 

  85. C[C@H]([C@@H](C)Cl)Cl	dan085.sdf
    86. 

  86. C(=O)CCC	dan086.sdf
    87. 

  87. CCC(=O)C	dan087.sdf
    88. 

  88. CC(C)C=O	dan088.sdf
    89. 

  89. O1CCCC1	dan089.sdf
    90. 

  90. CCCC(=O)O	dan090.sdf
    91. 

  91. CCOC(=O)C	dan091.sdf
    92. 

  92. CC(C)C(=O)O	dan092.sdf
    93. 

  93. COC(=O)CC	dan093.sdf
    94. 

  94. CCCOC=O	dan094.sdf
    95. 

  95. S1CCCC1	dan095.sdf
    96. 

  96. C(CCC)Br	dan096.sdf
    97. 

  97. C[C@@H](CC)Br	dan097.sdf
    98. 

  98. CCCCCl	dan098.sdf
    99. 

  99. C[C@@H](CC)Cl	dan099.sdf
    100. 

  100. CC(C)(C)Cl	dan100.sdf
    101. 

  101. CC(C)CCl	dan101.sdf
    102. 

  102. CCCCO	dan102.sdf
    103. 

  103. C[C@@H](CC)O	dan103.sdf
    104. 

  104. CCOCC	dan104.sdf
    105. 

  105. C(C(C)C)O	dan105.sdf
    106. 

  106. CC(C)(C)O	dan106.sdf
    107. 

  107. CCCOC	dan107.sdf
    108. 

  108. OCC[C@H](C)O	dan108.sdf
    109. 

  109. OCCCCO	dan109.sdf
    110. 

  110. C[C@H](O)[C@H](O)C	dan110.sdf
    111. 

  111. C(C(CO)C)O	dan111.sdf
    112. 

  112. CCCCS	dan112.sdf
    113. 

  113. CC[C@@H](S)C	dan113.sdf
    114. 

  114. CC(C)(C)S	dan114.sdf
    115. 

  115. CC(C)CS	dan115.sdf
    116. 

  116. CSCCC	dan116.sdf
    117. 

  117. c1cc(sc1)C	dan117.sdf
    118. 

  118. CC(C)C(=O)C	dan118.sdf
    119. 

  119. CCCCC=O	dan119.sdf
    120. 

  120. CCCC(=O)C	dan120.sdf
    121. 

  121. CCC(=O)CC	dan121.sdf
    122. 

  122. CCCCOC=O	dan122.sdf
    123. 

  123. C[C@H](CC)OC=O	dan123.sdf
    124. 

  124. CC(C)(C)OC=O	dan124.sdf
    125. 

  125. CCOC(=O)CC	dan125.sdf
    126. 

  126. CC(C)COC=O	dan126.sdf
    127. 

  127. CC(=O)OC(C)C	dan127.sdf
    128. 

  128. CCCC(=O)OC	dan128.sdf
    129. 

  129. CC(C)CC(=O)O	dan129.sdf
    130. 

  130. CC(C)(C)C(=O)O	dan130.sdf
    131. 

  131. CCCCC(=O)O	dan131.sdf
    132. 

  132. CCCOC(=O)C	dan132.sdf
    133. 

  133. CCCCCCl	dan133.sdf
    134. 

  134. C(C(C)(C)C)O	dan134.sdf
    135. 

  135. CCOC(C)C	dan135.sdf
    136. 

  136. CCOCCC	dan136.sdf
    137. 

  137. C([C@@H](CC)C)O	dan137.sdf
    138. 

  138. CC(CC)(C)O	dan138.sdf
    139. 

  139. C(CC(C)C)O	dan139.sdf
    140. 

  140. C[C@@H](C(C)C)O	dan140.sdf
    141. 

  141. CCCCOC	dan141.sdf
    142. 

  142. CC[C@H](C)OC	dan142.sdf
    143. 

  143. CC(C)(C)OC	dan143.sdf
    144. 

  144. C(CCCC)O	dan144.sdf
    145. 

  145. C[C@@H](CCC)O	dan145.sdf
    146. 

  146. CCC(CC)O	dan146.sdf
    147. 

  147. OCCCCCO	dan147.sdf
    148. 

  148. CSCCCC	dan148.sdf
    149. 

  149. CSC(C)(C)C	dan149.sdf
    150. 

  150. CCCCCS	dan150.sdf
    151. 

  151. c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl	dan151.sdf
    152. 

  152. c1(c(c(c(c(c1F)F)F)F)F)F	dan152.sdf
    153. 

  153. c1cc(c(cc1Cl)Cl)Cl	dan153.sdf
    154. 

  154. c1c(cccc1Cl)Cl	dan154.sdf
    155. 

  155. c1(ccccc1Cl)Cl	dan155.sdf
    156. 

  156. c1(ccc(cc1)Cl)Cl	dan156.sdf
    157. 

  157. c1ccc(cc1O)Cl	dan157.sdf
    158. 

  158. c1cccc(c1O)Cl	dan158.sdf
    159. 

  159. c1cc(ccc1O)Cl	dan159.sdf
    160. 

  160. c1(ccccc1)O	dan160.sdf
    161. 

  161. c1(ccccc1O)O	dan161.sdf
    162. 

  162. c1(cccc(c1)O)O	dan162.sdf
    163. 

  163. c1cc(ccc1O)O	dan163.sdf
    164. 

  164. C1CCC(=O)CC1	dan164.sdf
    165. 

  165. CC(=O)CC(=O)OCC	dan165.sdf
    166. 

  166. CCOC(=O)C(=O)OCC	dan166.sdf
    167. 

  167. C1CCC(CC1)O	dan167.sdf
    168. 

  168. CC(=O)C(C)(C)C	dan168.sdf
    169. 

  169. CC(C)C(=O)CC	dan169.sdf
    170. 

  170. CCCCCC=O	dan170.sdf
    171. 

  171. CC(=O)CCCC	dan171.sdf
    172. 

  172. CCC(=O)CCC	dan172.sdf
    173. 

  173. CC(=O)CC(C)C	dan173.sdf
    174. 

  174. CC(=O)[C@@H](C)CC	dan174.sdf
    175. 

  175. CC(=O)OCCCC	dan175.sdf
    176. 

  176. CC(=O)O[C@@H](C)CC	dan176.sdf
    177. 

  177. CC(=O)OC(C)(C)C	dan177.sdf
    178. 

  178. CCCC(=O)OCC	dan178.sdf
    179. 

  179. CCC(CC)C(=O)O	dan179.sdf
    180. 

  180. CCOC(=O)C(C)C	dan180.sdf
    181. 

  181. CCCCCC(=O)O	dan181.sdf
    182. 

  182. CC(=O)OCC(C)C	dan182.sdf
    183. 

  183. CCCCCOC=O	dan183.sdf
    184. 

  184. CCCOC(=O)CC	dan184.sdf
    185. 

  185. CCOCCCC	dan185.sdf
    186. 

  186. CCOC(C)(C)C	dan186.sdf
    187. 

  187. CC(C)OC(C)C	dan187.sdf
    188. 

  188. CCC(CC)CO	dan188.sdf
    189. 

  189. CCCCCCO	dan189.sdf
    190. 

  190. C[C@H](CCCC)O	dan190.sdf
    191. 

  191. C([C@H](CCC)C)O	dan191.sdf
    192. 

  192. C[C@@H](CC(C)C)O	dan192.sdf
    193. 

  193. CCCCCOC	dan193.sdf
    194. 

  194. OCCCCCCO	dan194.sdf
    195. 

  195. CC(C[C@H](C)O)(C)O	dan195.sdf
    196. 

  196. CCCSCCC	dan196.sdf
    197. 

  197. CCSC(C)(C)C	dan197.sdf
    198. 

  198. CCCCCCS	dan198.sdf
    199. 

  199. CCCSSCCC	dan199.sdf
    200. 

  200. c1ccccc1C(Cl)(Cl)Cl	dan200.sdf
    201. 

  201. c1(ccccc1)C(Cl)Cl	dan201.sdf
    202. 

  202. c1ccccc1C(=O)O	dan202.sdf
    203. 

  203. c1cc(ccc1O)C=O	dan203.sdf
    204. 

  204. c1(ccccc1O)C=O	dan204.sdf
    205. 

  205. c1ccccc1CCl	dan205.sdf
    206. 

  206. c1(ccccc1)CO	dan206.sdf
    207. 

  207. c1ccc(cc1O)C	dan207.sdf
    208. 

  208. c1cccc(c1O)C	dan208.sdf
    209. 

  209. c1cc(ccc1O)C	dan209.sdf
    210. 

  210. CCOC(=O)CC(=O)OCC	dan210.sdf
    211. 

  211. CC(C)C(=O)C(C)C	dan211.sdf
    212. 

  212. CCCCCCC=O	dan212.sdf
    213. 

  213. CC(=O)CCCCC	dan213.sdf
    214. 

  214. CCCC(=O)CCC	dan214.sdf
    215. 

  215. C1(CCCCC1)(C)O	dan215.sdf
    216. 

  216. CC(=O)CCC(C)C	dan216.sdf
    217. 

  217. CCCCOC(=O)CC	dan217.sdf
    218. 

  218. CC(C)CC(=O)OCC	dan218.sdf
    219. 

  219. CCCCCCC(=O)O	dan219.sdf
    220. 

  220. CCCCCCOC=O	dan220.sdf
    221. 

  221. CCCC(=O)OCCC	dan221.sdf
    222. 

  222. CCCCCCCO	dan222.sdf
    223. 

  223. C[C@H](CCCCC)O	dan223.sdf
    224. 

  224. C(CCCC(C)C)O	dan224.sdf
    225. 

  225. CCCCCCCS	dan225.sdf
    226. 

  226. c1cc(c(cc1C=O)OC)O	dan226.sdf
    227. 

  227. c1cc(ccc1CC)O	dan227.sdf
    228. 

  228. c1(c(cccc1C)O)C	dan228.sdf
    229. 

  229. c1cc(cc(c1O)C)C	dan229.sdf
    230. 

  230. c1c(ccc(c1O)C)C	dan230.sdf
    231. 

  231. c1c(c(c(cc1)C)O)C	dan231.sdf
    232. 

  232. c1(cc(ccc1C)O)C	dan232.sdf
    233. 

  233. c1c(cc(cc1O)C)C	dan233.sdf
    234. 

  234. CCOC(=O)/C=C/C(=O)OCC	dan234.sdf
    235. 

  235. CCCCCCCC=O	dan235.sdf
    236. 

  236. CCCCCCC(=O)C	dan236.sdf
    237. 

  237. CCCCOC(=O)CCC	dan237.sdf
    238. 

  238. CCCCCCCOC=O	dan238.sdf
    239. 

  239. CCCCCCOC(=O)C	dan239.sdf
    240. 

  240. CC(C)COC(=O)C(C)C	dan240.sdf
    241. 

  241. CC[C@@H](C)O[C@H](C)CC	dan241.sdf
    242. 

  242. C([C@@H](CCCC)CC)O	dan242.sdf
    243. 

  243. C(CCCCCCC)O	dan243.sdf
    244. 

  244. C[C@@H](CCCCCC)O	dan244.sdf
    245. 

  245. CCCCCCCCS	dan245.sdf
    246. 

  246. c1(ccccc1)C(=O)OCC	dan246.sdf
    247. 

  247. c1cccc(c1)COCC	dan247.sdf
    248. 

  248. C1(CC(=O)C=C(C1)C)(C)C	dan248.sdf
    249. 

  249. CC(C)CC(=O)CC(C)C	dan249.sdf
    250. 

  250. CCCCCCCC(=O)C	dan250.sdf
    251. 

  251. CCCCC(=O)CCCC	dan251.sdf
    252. 

  252. CCCCCCCOC(=O)C	dan252.sdf
    253. 

  253. CCCCCCCCC(=O)O	dan253.sdf
    254. 

  254. CCCCCCCCOC=O	dan254.sdf
    255. 

  255. CC(C)CC(CC(C)C)O	dan255.sdf
    256. 

  256. CCCCCCCCCO	dan256.sdf
    257. 

  257. CCCCCCC[C@@H](C)O	dan257.sdf
    258. 

  258. CCCCCCCCCS	dan258.sdf
    259. 

  259. c1cccc(c1C(=O)OC)C(=O)OC	dan259.sdf
    260. 

  260. C\C=C\c1ccc(cc1)OC	dan260.sdf
    261. 

  261. c1(ccc(cc1)C(C)(C)C)O	dan261.sdf
    262. 

  262. CCCCCCCCCC(=O)O	dan262.sdf
    263. 

  263. CC(C)CCOC(=O)CC(C)C	dan263.sdf
    264. 

  264. CCCCCCCCOC(=O)C	dan264.sdf
    265. 

  265. CCCCCCCCCCO	dan265.sdf
    266. 

  266. CCCCCCCCCCS	dan266.sdf
    267. 

  267. C=CC(=O)OC[C@H](CCCC)CC	dan267.sdf
    268. 

  268. CCCCCCCCCCC(=O)O	dan268.sdf
    269. 

  269. CCCCCCCCCC(=O)OC	dan269.sdf
    270. 

  270. CCCCCCCCCCCO	dan270.sdf
    271. 

  271. c1cccc(c1C(=O)OCC)C(=O)OCC	dan271.sdf
    272. 

  272. CCCCCCCCCCOC(=O)C	dan272.sdf
    273. 

  273. CCCCCCCCCCCC(=O)O	dan273.sdf
    274. 

  274. CCCCCCOCCCCCC	dan274.sdf
    275. 

  275. CCCCCCCCCCCCC(=O)O	dan275.sdf
    276. 

  276. c1cccc2c1C(=O)c1c(C2=O)cccc1	dan276.sdf
    277. 

  277. c1cc(ccc1C(C)(C)CC(C)(C)C)O	dan277.sdf
    278. 

  278.