SMILES stringlengths 2 142 | sequence stringlengths 94 3.88k |
|---|---|
[CH]OC(=O)OCCCCCc1ccccc1 | <graph> g_275 molecule#node#0#5 molecule#edge#0 g_276 molecule#node#0#5 molecule#edge#0#3 g_277 molecule#node#0#5 molecule#edge#0#0 g_278 molecule#node#0#5 molecule#edge#0#0 g_279 molecule#node#0#5 molecule#edge#0#0 g_280 molecule#node#0#5 molecule#edge#0#0 g_281 molecule#node#0#5 molecule#edge#0#0 g_282 molecule#node#0#7 molecule#edge#0#0 g_283 molecule#node#0#5 molecule#edge#0#0 g_284 molecule#node#0#7 molecule#edge#0#0 g_285 molecule#node#0#5 molecule#edge#0#0 g_284 molecule#node#0#7 molecule#edge#0#0 g_283 molecule#node#0#5 molecule#edge#0#0 g_286 molecule#node#0#7 molecule#edge#0#1 g_283 molecule#node#0#5 molecule#edge#0#1 g_282 molecule#node#0#7 molecule#edge#0#0 g_281 molecule#node#0#5 molecule#edge#0#0 g_280 molecule#node#0#5 molecule#edge#0#0 g_279 molecule#node#0#5 molecule#edge#0#0 g_278 molecule#node#0#5 molecule#edge#0#0 g_277 molecule#node#0#5 molecule#edge#0#0 g_276 molecule#node#0#5 molecule#edge#0#0 g_287 molecule#node#0#5 molecule#edge#0#3 g_288 molecule#node#0#5 molecule#edge#0#3 g_289 molecule#node#0#5 molecule#edge#0#3 g_290 molecule#node#0#5 molecule#edge#0#3 g_275 molecule#node#0#5 molecule#edge#0#3 </graph> |
O=C1N[C](N=C1O)C1=CC=C[CH]N1 | <graph> g_386 molecule#node#0#5 molecule#edge#0 g_387 molecule#node#0#5 molecule#edge#0#0 g_388 molecule#node#0#7 molecule#edge#0#1 g_387 molecule#node#0#5 molecule#edge#0#1 g_389 molecule#node#0#6 molecule#edge#0#0 g_390 molecule#node#0#5 molecule#edge#0#0 g_391 molecule#node#0#5 molecule#edge#0#0 g_392 molecule#node#0#5 molecule#edge#0#1 g_393 molecule#node#0#5 molecule#edge#0#0 g_394 molecule#node#0#5 molecule#edge#0#1 g_395 molecule#node#0#5 molecule#edge#0#0 g_396 molecule#node#0#6 molecule#edge#0#0 g_391 molecule#node#0#5 molecule#edge#0#0 g_390 molecule#node#0#5 molecule#edge#0#0 g_397 molecule#node#0#6 molecule#edge#0#0 g_386 molecule#node#0#5 molecule#edge#0#1 g_398 molecule#node#0#7 molecule#edge#0#0 </graph> |
C#CCN[C@@H]1CCN(C1)C | <graph> g_284 molecule#node#0#5 molecule#edge#0 g_285 molecule#node#0#5 molecule#edge#0#0 g_286 molecule#node#0#6 molecule#edge#0#0 g_287 molecule#node#0#5 molecule#edge#0#0 g_288 molecule#node#0#5 molecule#edge#0#0 g_289 molecule#node#0#5 molecule#edge#0#2 g_288 molecule#node#0#5 molecule#edge#0#2 g_287 molecule#node#0#5 molecule#edge#0#0 g_286 molecule#node#0#6 molecule#edge#0#0 g_285 molecule#node#0#5 molecule#edge#0#0 g_290 molecule#node#0#5 molecule#edge#0#0 g_291 molecule#node#0#6 molecule#edge#0#0 g_292 molecule#node#0#5 molecule#edge#0#0 g_291 molecule#node#0#6 molecule#edge#0#0 g_293 molecule#node#0#5 molecule#edge#0#0 g_284 molecule#node#0#5 molecule#edge#0#0 </graph> |
C[C@@H]1CCCN(CC1)C(=O)[C@@H]1CCC[C@@H]1N | <graph> g_209 molecule#node#0#5 molecule#edge#0 g_210 molecule#node#0#6 molecule#edge#0#0 g_211 molecule#node#0#5 molecule#edge#0#0 g_212 molecule#node#0#5 molecule#edge#0#0 g_213 molecule#node#0#5 molecule#edge#0#0 g_214 molecule#node#0#5 molecule#edge#0#0 g_215 molecule#node#0#5 molecule#edge#0#0 g_214 molecule#node#0#5 molecule#edge#0#0 g_216 molecule#node#0#5 molecule#edge#0#0 g_217 molecule#node#0#5 molecule#edge#0#0 g_210 molecule#node#0#6 molecule#edge#0#0 g_209 molecule#node#0#5 molecule#edge#0#0 g_218 molecule#node#0#7 molecule#edge#0#1 g_209 molecule#node#0#5 molecule#edge#0#1 g_219 molecule#node#0#5 molecule#edge#0#0 g_220 molecule#node#0#5 molecule#edge#0#0 g_221 molecule#node#0#5 molecule#edge#0#0 g_222 molecule#node#0#5 molecule#edge#0#0 g_223 molecule#node#0#5 molecule#edge#0#0 g_224 molecule#node#0#6 molecule#edge#0#0 g_223 molecule#node#0#5 molecule#edge#0#0 g_219 molecule#node#0#5 molecule#edge#0#0 </graph> |
COc1ccc2c(c1)[C@@H]1CNCC[N@@]1CC2 | <graph> g_220 molecule#node#0#6 molecule#edge#0 g_221 molecule#node#0#5 molecule#edge#0#0 g_222 molecule#node#0#5 molecule#edge#0#0 g_223 molecule#node#0#5 molecule#edge#0#0 g_224 molecule#node#0#5 molecule#edge#0#3 g_225 molecule#node#0#5 molecule#edge#0#3 g_226 molecule#node#0#5 molecule#edge#0#3 g_227 molecule#node#0#5 molecule#edge#0#3 g_228 molecule#node#0#7 molecule#edge#0#0 g_229 molecule#node#0#5 molecule#edge#0#0 g_228 molecule#node#0#7 molecule#edge#0#0 g_227 molecule#node#0#5 molecule#edge#0#0 g_230 molecule#node#0#5 molecule#edge#0#3 g_223 molecule#node#0#5 molecule#edge#0#3 g_224 molecule#node#0#5 molecule#edge#0#3 g_231 molecule#node#0#5 molecule#edge#0#0 g_232 molecule#node#0#5 molecule#edge#0#0 g_233 molecule#node#0#6 molecule#edge#0#0 g_222 molecule#node#0#5 molecule#edge#0#0 g_233 molecule#node#0#6 molecule#edge#0#0 g_234 molecule#node#0#5 molecule#edge#0#0 g_235 molecule#node#0#5 molecule#edge#0#0 g_220 molecule#node#0#6 molecule#edge#0#0 </graph> |
CC[C@@H](c1ccc(cc1)C)/N=C(\[C@@H](N)C)/O | <graph> g_34 molecule#node#0#5 molecule#edge#0 g_35 molecule#node#0#6 molecule#edge#0#1 g_36 molecule#node#0#5 molecule#edge#0#0 g_37 molecule#node#0#5 molecule#edge#0#0 g_38 molecule#node#0#5 molecule#edge#0#0 g_37 molecule#node#0#5 molecule#edge#0#0 g_36 molecule#node#0#5 molecule#edge#0#0 g_39 molecule#node#0#5 molecule#edge#0#0 g_40 molecule#node#0#5 molecule#edge#0#3 g_41 molecule#node#0#5 molecule#edge#0#3 g_42 molecule#node#0#5 molecule#edge#0#3 g_43 molecule#node#0#5 molecule#edge#0#0 g_42 molecule#node#0#5 molecule#edge#0#0 g_44 molecule#node#0#5 molecule#edge#0#3 g_45 molecule#node#0#5 molecule#edge#0#3 g_39 molecule#node#0#5 molecule#edge#0#3 g_36 molecule#node#0#5 molecule#edge#0#0 g_35 molecule#node#0#6 molecule#edge#0#0 g_34 molecule#node#0#5 molecule#edge#0#1 g_46 molecule#node#0#5 molecule#edge#0#0 g_47 molecule#node#0#6 molecule#edge#0#0 g_46 molecule#node#0#5 molecule#edge#0#0 g_48 molecule#node#0#5 molecule#edge#0#0 g_46 molecule#node#0#5 molecule#edge#0#0 g_34 molecule#node#0#5 molecule#edge#0#0 g_49 molecule#node#0#7 molecule#edge#0#0 </graph> |
N#Cc1nc(COCC2CC2)ccc1C | <graph> g_86 molecule#node#0#6 molecule#edge#0 g_87 molecule#node#0#5 molecule#edge#0#3 g_88 molecule#node#0#5 molecule#edge#0#0 g_89 molecule#node#0#6 molecule#edge#0#2 g_88 molecule#node#0#5 molecule#edge#0#2 g_87 molecule#node#0#5 molecule#edge#0#0 g_90 molecule#node#0#5 molecule#edge#0#3 g_91 molecule#node#0#5 molecule#edge#0#0 g_90 molecule#node#0#5 molecule#edge#0#0 g_92 molecule#node#0#5 molecule#edge#0#3 g_93 molecule#node#0#5 molecule#edge#0#3 g_94 molecule#node#0#5 molecule#edge#0#3 g_95 molecule#node#0#5 molecule#edge#0#0 g_96 molecule#node#0#7 molecule#edge#0#0 g_97 molecule#node#0#5 molecule#edge#0#0 g_98 molecule#node#0#5 molecule#edge#0#0 g_99 molecule#node#0#5 molecule#edge#0#0 g_100 molecule#node#0#5 molecule#edge#0#0 g_98 molecule#node#0#5 molecule#edge#0#0 g_97 molecule#node#0#5 molecule#edge#0#0 g_96 molecule#node#0#7 molecule#edge#0#0 g_95 molecule#node#0#5 molecule#edge#0#0 g_94 molecule#node#0#5 molecule#edge#0#0 g_86 molecule#node#0#6 molecule#edge#0#3 </graph> |
N=CCCC(=N)S | <graph> g_245 molecule#node#0#5 molecule#edge#0 g_246 molecule#node#0#5 molecule#edge#0#0 g_247 molecule#node#0#6 molecule#edge#0#1 g_246 molecule#node#0#5 molecule#edge#0#1 g_245 molecule#node#0#5 molecule#edge#0#0 g_248 molecule#node#0#5 molecule#edge#0#0 g_249 molecule#node#0#5 molecule#edge#0#0 g_250 molecule#node#0#6 molecule#edge#0#1 g_249 molecule#node#0#5 molecule#edge#0#1 g_251 molecule#node#0#15 molecule#edge#0#0 </graph> |
COC(=O)c1ccoc1CN1CCCC[C@@H]1C | <graph> g_431 molecule#node#0#5 molecule#edge#0 g_432 molecule#node#0#6 molecule#edge#0#0 g_433 molecule#node#0#5 molecule#edge#0#0 g_434 molecule#node#0#5 molecule#edge#0#0 g_435 molecule#node#0#5 molecule#edge#0#3 g_436 molecule#node#0#5 molecule#edge#0#0 g_437 molecule#node#0#7 molecule#edge#0#0 g_438 molecule#node#0#5 molecule#edge#0#0 g_437 molecule#node#0#7 molecule#edge#0#0 g_436 molecule#node#0#5 molecule#edge#0#0 g_439 molecule#node#0#7 molecule#edge#0#1 g_436 molecule#node#0#5 molecule#edge#0#1 g_435 molecule#node#0#5 molecule#edge#0#0 g_440 molecule#node#0#5 molecule#edge#0#3 g_441 molecule#node#0#5 molecule#edge#0#3 g_442 molecule#node#0#7 molecule#edge#0#3 g_434 molecule#node#0#5 molecule#edge#0#3 g_433 molecule#node#0#5 molecule#edge#0#0 g_432 molecule#node#0#6 molecule#edge#0#0 g_443 molecule#node#0#5 molecule#edge#0#0 g_444 molecule#node#0#5 molecule#edge#0#0 g_443 molecule#node#0#5 molecule#edge#0#0 g_445 molecule#node#0#5 molecule#edge#0#0 g_446 molecule#node#0#5 molecule#edge#0#0 g_447 molecule#node#0#5 molecule#edge#0#0 g_431 molecule#node#0#5 molecule#edge#0#0 </graph> |
C1=Cc2ccc3c4c2c(C1)c1C=CC=c1c4ccc3 | <graph> g_55 molecule#node#0#5 molecule#edge#0 g_56 molecule#node#0#5 molecule#edge#0#3 g_57 molecule#node#0#5 molecule#edge#0#0 g_58 molecule#node#0#5 molecule#edge#0#1 g_59 molecule#node#0#5 molecule#edge#0#0 g_60 molecule#node#0#5 molecule#edge#0#0 g_61 molecule#node#0#5 molecule#edge#0#3 g_56 molecule#node#0#5 molecule#edge#0#3 g_61 molecule#node#0#5 molecule#edge#0#3 g_62 molecule#node#0#5 molecule#edge#0#3 g_63 molecule#node#0#5 molecule#edge#0#3 g_62 molecule#node#0#5 molecule#edge#0#3 g_64 molecule#node#0#5 molecule#edge#0#3 g_65 molecule#node#0#5 molecule#edge#0#3 g_66 molecule#node#0#5 molecule#edge#0#3 g_60 molecule#node#0#5 molecule#edge#0#3 g_66 molecule#node#0#5 molecule#edge#0#3 g_67 molecule#node#0#5 molecule#edge#0#0 g_68 molecule#node#0#5 molecule#edge#0#1 g_69 molecule#node#0#5 molecule#edge#0#0 g_65 molecule#node#0#5 molecule#edge#0#1 g_64 molecule#node#0#5 molecule#edge#0#3 g_70 molecule#node#0#5 molecule#edge#0#3 g_71 molecule#node#0#5 molecule#edge#0#3 g_72 molecule#node#0#5 molecule#edge#0#3 g_63 molecule#node#0#5 molecule#edge#0#3 g_73 molecule#node#0#5 molecule#edge#0#3 g_55 molecule#node#0#5 molecule#edge#0#3 </graph> |
CCN(C[C@H](C(=N)S)C)CC(CC)CC | <graph> g_480 molecule#node#0#5 molecule#edge#0 g_481 molecule#node#0#6 molecule#edge#0#0 g_482 molecule#node#0#5 molecule#edge#0#0 g_483 molecule#node#0#5 molecule#edge#0#0 g_482 molecule#node#0#5 molecule#edge#0#0 g_481 molecule#node#0#6 molecule#edge#0#0 g_484 molecule#node#0#5 molecule#edge#0#0 g_485 molecule#node#0#5 molecule#edge#0#0 g_486 molecule#node#0#5 molecule#edge#0#0 g_487 molecule#node#0#5 molecule#edge#0#0 g_486 molecule#node#0#5 molecule#edge#0#0 g_485 molecule#node#0#5 molecule#edge#0#0 g_488 molecule#node#0#5 molecule#edge#0#0 g_489 molecule#node#0#5 molecule#edge#0#0 g_488 molecule#node#0#5 molecule#edge#0#0 g_485 molecule#node#0#5 molecule#edge#0#0 g_484 molecule#node#0#5 molecule#edge#0#0 g_481 molecule#node#0#6 molecule#edge#0#0 g_480 molecule#node#0#5 molecule#edge#0#0 g_490 molecule#node#0#5 molecule#edge#0#0 g_491 molecule#node#0#5 molecule#edge#0#0 g_492 molecule#node#0#6 molecule#edge#0#1 g_491 molecule#node#0#5 molecule#edge#0#1 g_493 molecule#node#0#15 molecule#edge#0#0 g_491 molecule#node#0#5 molecule#edge#0#0 g_490 molecule#node#0#5 molecule#edge#0#0 g_494 molecule#node#0#5 molecule#edge#0#0 </graph> |
OCC[C@H](c1ccco1)[C@H]1COC(O1)(C)C | <graph> g_277 molecule#node#0#7 molecule#edge#0 g_278 molecule#node#0#5 molecule#edge#0#0 g_279 molecule#node#0#5 molecule#edge#0#0 g_280 molecule#node#0#5 molecule#edge#0#0 g_281 molecule#node#0#5 molecule#edge#0#0 g_282 molecule#node#0#5 molecule#edge#0#3 g_283 molecule#node#0#5 molecule#edge#0#3 g_284 molecule#node#0#5 molecule#edge#0#3 g_285 molecule#node#0#7 molecule#edge#0#3 g_281 molecule#node#0#5 molecule#edge#0#3 g_280 molecule#node#0#5 molecule#edge#0#0 g_286 molecule#node#0#5 molecule#edge#0#0 g_287 molecule#node#0#5 molecule#edge#0#0 g_288 molecule#node#0#7 molecule#edge#0#0 g_289 molecule#node#0#5 molecule#edge#0#0 g_290 molecule#node#0#5 molecule#edge#0#0 g_289 molecule#node#0#5 molecule#edge#0#0 g_291 molecule#node#0#5 molecule#edge#0#0 g_289 molecule#node#0#5 molecule#edge#0#0 g_292 molecule#node#0#7 molecule#edge#0#0 g_286 molecule#node#0#5 molecule#edge#0#0 </graph> |
CC(=C)C(=O)OC[Si](O)(C)C | <graph> g_474 molecule#node#0#7 molecule#edge#0 g_475 molecule#node#0#5 molecule#edge#0#0 g_476 molecule#node#0#5 molecule#edge#0#0 g_477 molecule#node#0#5 molecule#edge#0#0 g_476 molecule#node#0#5 molecule#edge#0#0 g_478 molecule#node#0#5 molecule#edge#0#1 g_476 molecule#node#0#5 molecule#edge#0#1 g_475 molecule#node#0#5 molecule#edge#0#0 g_479 molecule#node#0#7 molecule#edge#0#1 g_475 molecule#node#0#5 molecule#edge#0#1 g_474 molecule#node#0#7 molecule#edge#0#0 g_480 molecule#node#0#5 molecule#edge#0#0 g_481 molecule#node#0#13 molecule#edge#0#0 g_482 molecule#node#0#7 molecule#edge#0#0 g_481 molecule#node#0#13 molecule#edge#0#0 g_483 molecule#node#0#5 molecule#edge#0#0 g_481 molecule#node#0#13 molecule#edge#0#0 g_484 molecule#node#0#5 molecule#edge#0#0 </graph> |
CCOCCNc1cc(N)cc(c1)F | <graph> g_169 molecule#node#0#5 molecule#edge#0 g_170 molecule#node#0#5 molecule#edge#0#0 g_171 molecule#node#0#7 molecule#edge#0#0 g_172 molecule#node#0#5 molecule#edge#0#0 g_173 molecule#node#0#5 molecule#edge#0#0 g_174 molecule#node#0#6 molecule#edge#0#0 g_175 molecule#node#0#5 molecule#edge#0#0 g_176 molecule#node#0#5 molecule#edge#0#3 g_177 molecule#node#0#5 molecule#edge#0#3 g_178 molecule#node#0#6 molecule#edge#0#0 g_177 molecule#node#0#5 molecule#edge#0#0 g_179 molecule#node#0#5 molecule#edge#0#3 g_180 molecule#node#0#5 molecule#edge#0#3 g_181 molecule#node#0#8 molecule#edge#0#0 g_180 molecule#node#0#5 molecule#edge#0#0 g_182 molecule#node#0#5 molecule#edge#0#3 g_175 molecule#node#0#5 molecule#edge#0#3 </graph> |
C=CC[C@@H](c1cccc(c1)N(C)C)NC | <graph> g_164 molecule#node#0#5 molecule#edge#0 g_165 molecule#node#0#5 molecule#edge#0#3 g_166 molecule#node#0#5 molecule#edge#0#0 g_167 molecule#node#0#5 molecule#edge#0#0 g_168 molecule#node#0#5 molecule#edge#0#0 g_169 molecule#node#0#5 molecule#edge#0#1 g_168 molecule#node#0#5 molecule#edge#0#1 g_167 molecule#node#0#5 molecule#edge#0#0 g_166 molecule#node#0#5 molecule#edge#0#0 g_170 molecule#node#0#6 molecule#edge#0#0 g_171 molecule#node#0#5 molecule#edge#0#0 g_170 molecule#node#0#6 molecule#edge#0#0 g_166 molecule#node#0#5 molecule#edge#0#0 g_165 molecule#node#0#5 molecule#edge#0#0 g_172 molecule#node#0#5 molecule#edge#0#3 g_173 molecule#node#0#5 molecule#edge#0#3 g_174 molecule#node#0#6 molecule#edge#0#0 g_175 molecule#node#0#5 molecule#edge#0#0 g_174 molecule#node#0#6 molecule#edge#0#0 g_176 molecule#node#0#5 molecule#edge#0#0 g_174 molecule#node#0#6 molecule#edge#0#0 g_173 molecule#node#0#5 molecule#edge#0#0 g_177 molecule#node#0#5 molecule#edge#0#3 g_178 molecule#node#0#5 molecule#edge#0#3 g_164 molecule#node#0#5 molecule#edge#0#3 </graph> |
Fc1cccc(c1[C@@H](C(C)(C)C)C)C1CCC1 | <graph> g_438 molecule#node#0#5 molecule#edge#0 g_439 molecule#node#0#5 molecule#edge#0#3 g_440 molecule#node#0#8 molecule#edge#0#0 g_439 molecule#node#0#5 molecule#edge#0#0 g_441 molecule#node#0#5 molecule#edge#0#3 g_442 molecule#node#0#5 molecule#edge#0#3 g_443 molecule#node#0#5 molecule#edge#0#3 g_444 molecule#node#0#5 molecule#edge#0#3 g_445 molecule#node#0#5 molecule#edge#0#0 g_446 molecule#node#0#5 molecule#edge#0#0 g_447 molecule#node#0#5 molecule#edge#0#0 g_448 molecule#node#0#5 molecule#edge#0#0 g_445 molecule#node#0#5 molecule#edge#0#0 g_444 molecule#node#0#5 molecule#edge#0#0 g_438 molecule#node#0#5 molecule#edge#0#3 g_449 molecule#node#0#5 molecule#edge#0#0 g_450 molecule#node#0#5 molecule#edge#0#0 g_451 molecule#node#0#5 molecule#edge#0#0 g_450 molecule#node#0#5 molecule#edge#0#0 g_452 molecule#node#0#5 molecule#edge#0#0 g_450 molecule#node#0#5 molecule#edge#0#0 g_453 molecule#node#0#5 molecule#edge#0#0 g_450 molecule#node#0#5 molecule#edge#0#0 g_449 molecule#node#0#5 molecule#edge#0#0 g_454 molecule#node#0#5 molecule#edge#0#0 </graph> |
CCCCOC(=O)CN[C@H]([C@H](CC)C)C | <graph> g_399 molecule#node#0#5 molecule#edge#0 g_400 molecule#node#0#5 molecule#edge#0#0 g_401 molecule#node#0#5 molecule#edge#0#0 g_402 molecule#node#0#5 molecule#edge#0#0 g_403 molecule#node#0#7 molecule#edge#0#0 g_404 molecule#node#0#5 molecule#edge#0#0 g_405 molecule#node#0#7 molecule#edge#0#1 g_404 molecule#node#0#5 molecule#edge#0#1 g_406 molecule#node#0#5 molecule#edge#0#0 g_407 molecule#node#0#6 molecule#edge#0#0 g_408 molecule#node#0#5 molecule#edge#0#0 g_409 molecule#node#0#5 molecule#edge#0#0 g_410 molecule#node#0#5 molecule#edge#0#0 g_411 molecule#node#0#5 molecule#edge#0#0 g_410 molecule#node#0#5 molecule#edge#0#0 g_409 molecule#node#0#5 molecule#edge#0#0 g_412 molecule#node#0#5 molecule#edge#0#0 g_409 molecule#node#0#5 molecule#edge#0#0 g_408 molecule#node#0#5 molecule#edge#0#0 g_413 molecule#node#0#5 molecule#edge#0#0 </graph> |
COc1cc2CNCCCc2cc1OC | <graph> g_407 molecule#node#0#5 molecule#edge#0 g_408 molecule#node#0#5 molecule#edge#0#3 g_409 molecule#node#0#7 molecule#edge#0#0 g_410 molecule#node#0#5 molecule#edge#0#0 g_409 molecule#node#0#7 molecule#edge#0#0 g_408 molecule#node#0#5 molecule#edge#0#0 g_411 molecule#node#0#5 molecule#edge#0#3 g_412 molecule#node#0#7 molecule#edge#0#0 g_413 molecule#node#0#5 molecule#edge#0#0 g_412 molecule#node#0#7 molecule#edge#0#0 g_411 molecule#node#0#5 molecule#edge#0#0 g_414 molecule#node#0#5 molecule#edge#0#3 g_415 molecule#node#0#5 molecule#edge#0#3 g_416 molecule#node#0#5 molecule#edge#0#3 g_417 molecule#node#0#5 molecule#edge#0#0 g_418 molecule#node#0#6 molecule#edge#0#0 g_419 molecule#node#0#5 molecule#edge#0#0 g_420 molecule#node#0#5 molecule#edge#0#0 g_421 molecule#node#0#5 molecule#edge#0#0 g_415 molecule#node#0#5 molecule#edge#0#0 g_416 molecule#node#0#5 molecule#edge#0#3 g_407 molecule#node#0#5 molecule#edge#0#3 </graph> |
CCCN(CCC(F)(F)F)CCCl | <graph> g_426 molecule#node#0#6 molecule#edge#0 g_427 molecule#node#0#5 molecule#edge#0#0 g_428 molecule#node#0#5 molecule#edge#0#0 g_429 molecule#node#0#5 molecule#edge#0#0 g_428 molecule#node#0#5 molecule#edge#0#0 g_427 molecule#node#0#5 molecule#edge#0#0 g_426 molecule#node#0#6 molecule#edge#0#0 g_430 molecule#node#0#5 molecule#edge#0#0 g_431 molecule#node#0#5 molecule#edge#0#0 g_432 molecule#node#0#5 molecule#edge#0#0 g_433 molecule#node#0#8 molecule#edge#0#0 g_432 molecule#node#0#5 molecule#edge#0#0 g_434 molecule#node#0#8 molecule#edge#0#0 g_432 molecule#node#0#5 molecule#edge#0#0 g_435 molecule#node#0#8 molecule#edge#0#0 g_432 molecule#node#0#5 molecule#edge#0#0 g_431 molecule#node#0#5 molecule#edge#0#0 g_430 molecule#node#0#5 molecule#edge#0#0 g_426 molecule#node#0#6 molecule#edge#0#0 g_436 molecule#node#0#5 molecule#edge#0#0 g_437 molecule#node#0#5 molecule#edge#0#0 g_438 molecule#node#0#16 molecule#edge#0#0 </graph> |
OC(=O)c1cc(F)c(cc1Cl)N(=O)=O | <graph> g_369 molecule#node#0#7 molecule#edge#0 g_370 molecule#node#0#5 molecule#edge#0#1 g_371 molecule#node#0#7 molecule#edge#0#0 g_370 molecule#node#0#5 molecule#edge#0#0 g_372 molecule#node#0#5 molecule#edge#0#0 g_373 molecule#node#0#5 molecule#edge#0#3 g_374 molecule#node#0#5 molecule#edge#0#3 g_375 molecule#node#0#8 molecule#edge#0#0 g_374 molecule#node#0#5 molecule#edge#0#0 g_376 molecule#node#0#5 molecule#edge#0#3 g_377 molecule#node#0#6 molecule#edge#0#0 g_378 molecule#node#0#7 molecule#edge#0#0 g_377 molecule#node#0#6 molecule#edge#0#0 g_379 molecule#node#0#7 molecule#edge#0#1 g_377 molecule#node#0#6 molecule#edge#0#1 g_376 molecule#node#0#5 molecule#edge#0#0 g_380 molecule#node#0#5 molecule#edge#0#3 g_381 molecule#node#0#5 molecule#edge#0#3 g_382 molecule#node#0#16 molecule#edge#0#0 g_381 molecule#node#0#5 molecule#edge#0#0 g_372 molecule#node#0#5 molecule#edge#0#3 </graph> |
CCN[C@H](c1ccccc1OC)COC | <graph> g_320 molecule#node#0#5 molecule#edge#0 g_321 molecule#node#0#5 molecule#edge#0#0 g_322 molecule#node#0#6 molecule#edge#0#0 g_323 molecule#node#0#5 molecule#edge#0#0 g_324 molecule#node#0#5 molecule#edge#0#0 g_323 molecule#node#0#5 molecule#edge#0#0 g_322 molecule#node#0#6 molecule#edge#0#0 g_321 molecule#node#0#5 molecule#edge#0#0 g_325 molecule#node#0#5 molecule#edge#0#0 g_326 molecule#node#0#7 molecule#edge#0#0 g_327 molecule#node#0#5 molecule#edge#0#0 g_326 molecule#node#0#7 molecule#edge#0#0 g_325 molecule#node#0#5 molecule#edge#0#0 g_321 molecule#node#0#5 molecule#edge#0#0 g_320 molecule#node#0#5 molecule#edge#0#0 g_328 molecule#node#0#5 molecule#edge#0#3 g_329 molecule#node#0#5 molecule#edge#0#3 g_330 molecule#node#0#5 molecule#edge#0#3 g_331 molecule#node#0#5 molecule#edge#0#3 g_332 molecule#node#0#5 molecule#edge#0#3 g_333 molecule#node#0#7 molecule#edge#0#0 g_334 molecule#node#0#5 molecule#edge#0#0 g_333 molecule#node#0#7 molecule#edge#0#0 g_332 molecule#node#0#5 molecule#edge#0#0 g_320 molecule#node#0#5 molecule#edge#0#3 </graph> |
C=CCN(Nc1ccccc1C(=O)O)CC=C | <graph> g_198 molecule#node#0#5 molecule#edge#0 g_199 molecule#node#0#5 molecule#edge#0#0 g_200 molecule#node#0#6 molecule#edge#0#0 g_201 molecule#node#0#5 molecule#edge#0#0 g_202 molecule#node#0#5 molecule#edge#0#0 g_203 molecule#node#0#5 molecule#edge#0#1 g_202 molecule#node#0#5 molecule#edge#0#1 g_201 molecule#node#0#5 molecule#edge#0#0 g_200 molecule#node#0#6 molecule#edge#0#0 g_204 molecule#node#0#6 molecule#edge#0#0 g_205 molecule#node#0#5 molecule#edge#0#0 g_206 molecule#node#0#5 molecule#edge#0#3 g_207 molecule#node#0#5 molecule#edge#0#3 g_208 molecule#node#0#5 molecule#edge#0#3 g_209 molecule#node#0#5 molecule#edge#0#3 g_210 molecule#node#0#5 molecule#edge#0#3 g_211 molecule#node#0#5 molecule#edge#0#0 g_212 molecule#node#0#7 molecule#edge#0#1 g_211 molecule#node#0#5 molecule#edge#0#1 g_213 molecule#node#0#7 molecule#edge#0#0 g_211 molecule#node#0#5 molecule#edge#0#0 g_210 molecule#node#0#5 molecule#edge#0#0 g_205 molecule#node#0#5 molecule#edge#0#3 g_204 molecule#node#0#6 molecule#edge#0#0 g_200 molecule#node#0#6 molecule#edge#0#0 g_199 molecule#node#0#5 molecule#edge#0#0 g_198 molecule#node#0#5 molecule#edge#0#0 g_214 molecule#node#0#5 molecule#edge#0#1 </graph> |
CCCC/C(=N\c1cccc(c1)N)/O | <graph> g_467 molecule#node#0#7 molecule#edge#0 g_468 molecule#node#0#5 molecule#edge#0#0 g_469 molecule#node#0#5 molecule#edge#0#0 g_470 molecule#node#0#5 molecule#edge#0#0 g_471 molecule#node#0#5 molecule#edge#0#0 g_472 molecule#node#0#5 molecule#edge#0#0 g_471 molecule#node#0#5 molecule#edge#0#0 g_470 molecule#node#0#5 molecule#edge#0#0 g_469 molecule#node#0#5 molecule#edge#0#0 g_468 molecule#node#0#5 molecule#edge#0#0 g_473 molecule#node#0#6 molecule#edge#0#1 g_474 molecule#node#0#5 molecule#edge#0#0 g_475 molecule#node#0#5 molecule#edge#0#3 g_476 molecule#node#0#5 molecule#edge#0#3 g_477 molecule#node#0#5 molecule#edge#0#3 g_478 molecule#node#0#5 molecule#edge#0#3 g_479 molecule#node#0#6 molecule#edge#0#0 g_478 molecule#node#0#5 molecule#edge#0#0 g_480 molecule#node#0#5 molecule#edge#0#3 g_474 molecule#node#0#5 molecule#edge#0#3 </graph> |
OC[C@@H](CSCC1CCOCC1)C | <graph> g_17 molecule#node#0#7 molecule#edge#0 g_18 molecule#node#0#5 molecule#edge#0#0 g_19 molecule#node#0#5 molecule#edge#0#0 g_20 molecule#node#0#5 molecule#edge#0#0 g_21 molecule#node#0#5 molecule#edge#0#0 g_22 molecule#node#0#15 molecule#edge#0#0 g_23 molecule#node#0#5 molecule#edge#0#0 g_24 molecule#node#0#5 molecule#edge#0#0 g_25 molecule#node#0#5 molecule#edge#0#0 g_26 molecule#node#0#7 molecule#edge#0#0 g_25 molecule#node#0#5 molecule#edge#0#0 g_24 molecule#node#0#5 molecule#edge#0#0 g_27 molecule#node#0#5 molecule#edge#0#0 g_24 molecule#node#0#5 molecule#edge#0#0 g_23 molecule#node#0#5 molecule#edge#0#0 g_22 molecule#node#0#15 molecule#edge#0#0 g_21 molecule#node#0#5 molecule#edge#0#0 g_20 molecule#node#0#5 molecule#edge#0#0 g_28 molecule#node#0#5 molecule#edge#0#0 g_29 molecule#node#0#5 molecule#edge#0#0 g_17 molecule#node#0#7 molecule#edge#0#0 </graph> |
CCOc1ccc(cc1)CNC[C@@H](CC)C | <graph> g_417 molecule#node#0#5 molecule#edge#0 g_418 molecule#node#0#6 molecule#edge#0#0 g_419 molecule#node#0#5 molecule#edge#0#0 g_420 molecule#node#0#5 molecule#edge#0#0 g_421 molecule#node#0#5 molecule#edge#0#3 g_422 molecule#node#0#5 molecule#edge#0#3 g_423 molecule#node#0#5 molecule#edge#0#3 g_424 molecule#node#0#7 molecule#edge#0#0 g_425 molecule#node#0#5 molecule#edge#0#0 g_426 molecule#node#0#5 molecule#edge#0#0 g_425 molecule#node#0#5 molecule#edge#0#0 g_424 molecule#node#0#7 molecule#edge#0#0 g_423 molecule#node#0#5 molecule#edge#0#0 g_427 molecule#node#0#5 molecule#edge#0#3 g_428 molecule#node#0#5 molecule#edge#0#3 g_420 molecule#node#0#5 molecule#edge#0#3 g_419 molecule#node#0#5 molecule#edge#0#0 g_418 molecule#node#0#6 molecule#edge#0#0 g_417 molecule#node#0#5 molecule#edge#0#0 g_429 molecule#node#0#5 molecule#edge#0#0 g_430 molecule#node#0#5 molecule#edge#0#0 g_431 molecule#node#0#5 molecule#edge#0#0 g_430 molecule#node#0#5 molecule#edge#0#0 g_429 molecule#node#0#5 molecule#edge#0#0 g_432 molecule#node#0#5 molecule#edge#0#0 </graph> |
[CH2]C1=C2N=C[N]N2[C@H]2[C@@H]1CCCO2 | <graph> g_440 molecule#node#0#7 molecule#edge#0 g_441 molecule#node#0#5 molecule#edge#0#0 g_442 molecule#node#0#6 molecule#edge#0#0 g_443 molecule#node#0#5 molecule#edge#0#0 g_444 molecule#node#0#6 molecule#edge#0#0 g_445 molecule#node#0#5 molecule#edge#0#1 g_446 molecule#node#0#6 molecule#edge#0#0 g_442 molecule#node#0#6 molecule#edge#0#0 g_443 molecule#node#0#5 molecule#edge#0#0 g_447 molecule#node#0#5 molecule#edge#0#1 g_448 molecule#node#0#5 molecule#edge#0#0 g_447 molecule#node#0#5 molecule#edge#0#0 g_449 molecule#node#0#5 molecule#edge#0#0 g_441 molecule#node#0#5 molecule#edge#0#0 g_449 molecule#node#0#5 molecule#edge#0#0 g_450 molecule#node#0#5 molecule#edge#0#0 g_451 molecule#node#0#5 molecule#edge#0#0 g_452 molecule#node#0#5 molecule#edge#0#0 g_440 molecule#node#0#7 molecule#edge#0#0 </graph> |
OCC[C@@](CC(OC)(C)C)(NCC)C | <graph> g_65 molecule#node#0#5 molecule#edge#0 g_66 molecule#node#0#5 molecule#edge#0#0 g_67 molecule#node#0#7 molecule#edge#0#0 g_66 molecule#node#0#5 molecule#edge#0#0 g_65 molecule#node#0#5 molecule#edge#0#0 g_68 molecule#node#0#5 molecule#edge#0#0 g_69 molecule#node#0#5 molecule#edge#0#0 g_70 molecule#node#0#5 molecule#edge#0#0 g_71 molecule#node#0#7 molecule#edge#0#0 g_72 molecule#node#0#5 molecule#edge#0#0 g_71 molecule#node#0#7 molecule#edge#0#0 g_70 molecule#node#0#5 molecule#edge#0#0 g_73 molecule#node#0#5 molecule#edge#0#0 g_70 molecule#node#0#5 molecule#edge#0#0 g_74 molecule#node#0#5 molecule#edge#0#0 g_70 molecule#node#0#5 molecule#edge#0#0 g_69 molecule#node#0#5 molecule#edge#0#0 g_68 molecule#node#0#5 molecule#edge#0#0 g_75 molecule#node#0#6 molecule#edge#0#0 g_76 molecule#node#0#5 molecule#edge#0#0 g_77 molecule#node#0#5 molecule#edge#0#0 g_76 molecule#node#0#5 molecule#edge#0#0 g_75 molecule#node#0#6 molecule#edge#0#0 g_68 molecule#node#0#5 molecule#edge#0#0 g_78 molecule#node#0#5 molecule#edge#0#0 </graph> |
C[C@H](N1CCCC1)CC(F)(F)F | <graph> g_373 molecule#node#0#5 molecule#edge#0 g_374 molecule#node#0#6 molecule#edge#0#0 g_375 molecule#node#0#5 molecule#edge#0#0 g_376 molecule#node#0#5 molecule#edge#0#0 g_375 molecule#node#0#5 molecule#edge#0#0 g_377 molecule#node#0#5 molecule#edge#0#0 g_378 molecule#node#0#5 molecule#edge#0#0 g_379 molecule#node#0#8 molecule#edge#0#0 g_378 molecule#node#0#5 molecule#edge#0#0 g_380 molecule#node#0#8 molecule#edge#0#0 g_378 molecule#node#0#5 molecule#edge#0#0 g_381 molecule#node#0#8 molecule#edge#0#0 g_378 molecule#node#0#5 molecule#edge#0#0 g_377 molecule#node#0#5 molecule#edge#0#0 g_375 molecule#node#0#5 molecule#edge#0#0 g_374 molecule#node#0#6 molecule#edge#0#0 g_382 molecule#node#0#5 molecule#edge#0#0 g_383 molecule#node#0#5 molecule#edge#0#0 g_384 molecule#node#0#5 molecule#edge#0#0 g_373 molecule#node#0#5 molecule#edge#0#0 </graph> |
CCOc1cc(C=O)ccc1OCC(C)C | <graph> g_473 molecule#node#0#7 molecule#edge#0 g_474 molecule#node#0#5 molecule#edge#0#1 g_475 molecule#node#0#5 molecule#edge#0#0 g_476 molecule#node#0#5 molecule#edge#0#3 g_477 molecule#node#0#5 molecule#edge#0#3 g_478 molecule#node#0#7 molecule#edge#0#0 g_479 molecule#node#0#5 molecule#edge#0#0 g_480 molecule#node#0#5 molecule#edge#0#0 g_479 molecule#node#0#5 molecule#edge#0#0 g_478 molecule#node#0#7 molecule#edge#0#0 g_477 molecule#node#0#5 molecule#edge#0#0 g_481 molecule#node#0#5 molecule#edge#0#3 g_482 molecule#node#0#7 molecule#edge#0#0 g_483 molecule#node#0#5 molecule#edge#0#0 g_484 molecule#node#0#5 molecule#edge#0#0 g_485 molecule#node#0#5 molecule#edge#0#0 g_484 molecule#node#0#5 molecule#edge#0#0 g_486 molecule#node#0#5 molecule#edge#0#0 g_484 molecule#node#0#5 molecule#edge#0#0 g_483 molecule#node#0#5 molecule#edge#0#0 g_482 molecule#node#0#7 molecule#edge#0#0 g_481 molecule#node#0#5 molecule#edge#0#0 g_487 molecule#node#0#5 molecule#edge#0#3 g_488 molecule#node#0#5 molecule#edge#0#3 g_475 molecule#node#0#5 molecule#edge#0#3 </graph> |
CSCOC(=O)CCS | <graph> g_414 molecule#node#0#15 molecule#edge#0 g_415 molecule#node#0#5 molecule#edge#0#0 g_416 molecule#node#0#5 molecule#edge#0#0 g_417 molecule#node#0#5 molecule#edge#0#0 g_418 molecule#node#0#7 molecule#edge#0#0 g_419 molecule#node#0#5 molecule#edge#0#0 g_420 molecule#node#0#15 molecule#edge#0#0 g_421 molecule#node#0#5 molecule#edge#0#0 g_420 molecule#node#0#15 molecule#edge#0#0 g_419 molecule#node#0#5 molecule#edge#0#0 g_418 molecule#node#0#7 molecule#edge#0#0 g_417 molecule#node#0#5 molecule#edge#0#0 g_422 molecule#node#0#7 molecule#edge#0#1 </graph> |
CC(=O)c1nccc2c1occ2 | <graph> g_457 molecule#node#0#5 molecule#edge#0 g_458 molecule#node#0#5 molecule#edge#0#3 g_459 molecule#node#0#5 molecule#edge#0#3 g_460 molecule#node#0#6 molecule#edge#0#3 g_461 molecule#node#0#5 molecule#edge#0#3 g_462 molecule#node#0#5 molecule#edge#0#0 g_463 molecule#node#0#5 molecule#edge#0#0 g_462 molecule#node#0#5 molecule#edge#0#0 g_464 molecule#node#0#7 molecule#edge#0#1 g_462 molecule#node#0#5 molecule#edge#0#1 g_461 molecule#node#0#5 molecule#edge#0#0 g_465 molecule#node#0#5 molecule#edge#0#3 g_457 molecule#node#0#5 molecule#edge#0#3 g_465 molecule#node#0#5 molecule#edge#0#3 g_466 molecule#node#0#7 molecule#edge#0#3 g_467 molecule#node#0#5 molecule#edge#0#3 g_468 molecule#node#0#5 molecule#edge#0#3 g_457 molecule#node#0#5 molecule#edge#0#3 </graph> |
C[C@H](c1scc(n1)c1ccc(cc1)F)C#N | <graph> g_130 molecule#node#0#5 molecule#edge#0 g_131 molecule#node#0#5 molecule#edge#0#0 g_132 molecule#node#0#5 molecule#edge#0#3 g_133 molecule#node#0#15 molecule#edge#0#3 g_134 molecule#node#0#5 molecule#edge#0#3 g_135 molecule#node#0#5 molecule#edge#0#0 g_136 molecule#node#0#5 molecule#edge#0#0 g_135 molecule#node#0#5 molecule#edge#0#0 g_137 molecule#node#0#5 molecule#edge#0#0 g_138 molecule#node#0#6 molecule#edge#0#2 g_137 molecule#node#0#5 molecule#edge#0#2 g_135 molecule#node#0#5 molecule#edge#0#0 g_134 molecule#node#0#5 molecule#edge#0#0 g_139 molecule#node#0#6 molecule#edge#0#3 g_131 molecule#node#0#5 molecule#edge#0#3 g_130 molecule#node#0#5 molecule#edge#0#0 g_140 molecule#node#0#5 molecule#edge#0#3 g_141 molecule#node#0#5 molecule#edge#0#3 g_142 molecule#node#0#5 molecule#edge#0#3 g_143 molecule#node#0#8 molecule#edge#0#0 g_142 molecule#node#0#5 molecule#edge#0#0 g_144 molecule#node#0#5 molecule#edge#0#3 g_145 molecule#node#0#5 molecule#edge#0#3 g_130 molecule#node#0#5 molecule#edge#0#3 </graph> |
N#CC([C](c1[nH]c(c(c1C#N)C#N)[NH])C#N)C#N | <graph> g_310 molecule#node#0#5 molecule#edge#0 g_311 molecule#node#0#5 molecule#edge#0#0 g_312 molecule#node#0#5 molecule#edge#0#0 g_313 molecule#node#0#6 molecule#edge#0#2 g_312 molecule#node#0#5 molecule#edge#0#2 g_311 molecule#node#0#5 molecule#edge#0#0 g_314 molecule#node#0#5 molecule#edge#0#0 g_315 molecule#node#0#5 molecule#edge#0#0 g_316 molecule#node#0#6 molecule#edge#0#3 g_317 molecule#node#0#5 molecule#edge#0#3 g_318 molecule#node#0#6 molecule#edge#0#0 g_317 molecule#node#0#5 molecule#edge#0#0 g_319 molecule#node#0#5 molecule#edge#0#3 g_320 molecule#node#0#5 molecule#edge#0#0 g_321 molecule#node#0#6 molecule#edge#0#2 g_320 molecule#node#0#5 molecule#edge#0#2 g_319 molecule#node#0#5 molecule#edge#0#0 g_322 molecule#node#0#5 molecule#edge#0#3 g_323 molecule#node#0#5 molecule#edge#0#0 g_324 molecule#node#0#6 molecule#edge#0#2 g_323 molecule#node#0#5 molecule#edge#0#2 g_322 molecule#node#0#5 molecule#edge#0#0 g_315 molecule#node#0#5 molecule#edge#0#3 g_314 molecule#node#0#5 molecule#edge#0#0 g_325 molecule#node#0#5 molecule#edge#0#0 g_326 molecule#node#0#6 molecule#edge#0#2 g_325 molecule#node#0#5 molecule#edge#0#2 g_314 molecule#node#0#5 molecule#edge#0#0 g_311 molecule#node#0#5 molecule#edge#0#0 g_310 molecule#node#0#5 molecule#edge#0#0 g_327 molecule#node#0#6 molecule#edge#0#2 </graph> |
N#Cc1nc2c(n1C)ccc(c2)F | <graph> g_388 molecule#node#0#8 molecule#edge#0 g_389 molecule#node#0#5 molecule#edge#0#0 g_390 molecule#node#0#5 molecule#edge#0#3 g_391 molecule#node#0#5 molecule#edge#0#3 g_392 molecule#node#0#5 molecule#edge#0#3 g_393 molecule#node#0#5 molecule#edge#0#3 g_394 molecule#node#0#6 molecule#edge#0#3 g_395 molecule#node#0#5 molecule#edge#0#3 g_396 molecule#node#0#5 molecule#edge#0#0 g_397 molecule#node#0#6 molecule#edge#0#2 g_396 molecule#node#0#5 molecule#edge#0#2 g_395 molecule#node#0#5 molecule#edge#0#0 g_398 molecule#node#0#6 molecule#edge#0#3 g_399 molecule#node#0#5 molecule#edge#0#0 g_398 molecule#node#0#6 molecule#edge#0#0 g_392 molecule#node#0#5 molecule#edge#0#3 g_393 molecule#node#0#5 molecule#edge#0#3 g_400 molecule#node#0#5 molecule#edge#0#3 g_389 molecule#node#0#5 molecule#edge#0#3 </graph> |
[CH2]c1ccc(cc1)[CH]CC(=O)c1ccc(cc1)F | <graph> g_130 molecule#node#0#5 molecule#edge#0 g_131 molecule#node#0#5 molecule#edge#0#3 g_132 molecule#node#0#5 molecule#edge#0#0 g_133 molecule#node#0#5 molecule#edge#0#0 g_134 molecule#node#0#5 molecule#edge#0#0 g_135 molecule#node#0#5 molecule#edge#0#0 g_136 molecule#node#0#5 molecule#edge#0#3 g_137 molecule#node#0#5 molecule#edge#0#3 g_138 molecule#node#0#5 molecule#edge#0#3 g_139 molecule#node#0#5 molecule#edge#0#0 g_138 molecule#node#0#5 molecule#edge#0#0 g_140 molecule#node#0#5 molecule#edge#0#3 g_141 molecule#node#0#5 molecule#edge#0#3 g_135 molecule#node#0#5 molecule#edge#0#3 g_134 molecule#node#0#5 molecule#edge#0#0 g_133 molecule#node#0#5 molecule#edge#0#0 g_132 molecule#node#0#5 molecule#edge#0#0 g_142 molecule#node#0#7 molecule#edge#0#1 g_132 molecule#node#0#5 molecule#edge#0#1 g_131 molecule#node#0#5 molecule#edge#0#0 g_143 molecule#node#0#5 molecule#edge#0#3 g_144 molecule#node#0#5 molecule#edge#0#3 g_145 molecule#node#0#5 molecule#edge#0#3 g_146 molecule#node#0#8 molecule#edge#0#0 g_145 molecule#node#0#5 molecule#edge#0#0 g_147 molecule#node#0#5 molecule#edge#0#3 g_130 molecule#node#0#5 molecule#edge#0#3 </graph> |
N=c1[nH][nH]/c(=N\C2CC2)/[nH]1 | <graph> g_393 molecule#node#0#5 molecule#edge#0 g_394 molecule#node#0#6 molecule#edge#0#0 g_395 molecule#node#0#5 molecule#edge#0#1 g_396 molecule#node#0#6 molecule#edge#0#3 g_397 molecule#node#0#6 molecule#edge#0#3 g_398 molecule#node#0#5 molecule#edge#0#3 g_399 molecule#node#0#6 molecule#edge#0#1 g_398 molecule#node#0#5 molecule#edge#0#1 g_400 molecule#node#0#6 molecule#edge#0#3 g_395 molecule#node#0#5 molecule#edge#0#3 g_394 molecule#node#0#6 molecule#edge#0#1 g_393 molecule#node#0#5 molecule#edge#0#0 g_401 molecule#node#0#5 molecule#edge#0#0 g_402 molecule#node#0#5 molecule#edge#0#0 g_393 molecule#node#0#5 molecule#edge#0#0 </graph> |
C[C@H]1Nc2c(C1(C)C)cc(cc2)N(=O)=O | <graph> g_195 molecule#node#0#5 molecule#edge#0 g_196 molecule#node#0#5 molecule#edge#0#0 g_197 molecule#node#0#5 molecule#edge#0#0 g_198 molecule#node#0#5 molecule#edge#0#0 g_197 molecule#node#0#5 molecule#edge#0#0 g_199 molecule#node#0#6 molecule#edge#0#0 g_200 molecule#node#0#5 molecule#edge#0#0 g_201 molecule#node#0#5 molecule#edge#0#3 g_200 molecule#node#0#5 molecule#edge#0#3 g_202 molecule#node#0#5 molecule#edge#0#3 g_203 molecule#node#0#5 molecule#edge#0#3 g_204 molecule#node#0#5 molecule#edge#0#3 g_205 molecule#node#0#6 molecule#edge#0#0 g_206 molecule#node#0#7 molecule#edge#0#0 g_205 molecule#node#0#6 molecule#edge#0#0 g_207 molecule#node#0#7 molecule#edge#0#1 g_205 molecule#node#0#6 molecule#edge#0#1 g_204 molecule#node#0#5 molecule#edge#0#0 g_208 molecule#node#0#5 molecule#edge#0#3 g_201 molecule#node#0#5 molecule#edge#0#3 g_196 molecule#node#0#5 molecule#edge#0#0 g_209 molecule#node#0#5 molecule#edge#0#0 </graph> |
CCOC(=O)CSc1nnc(s1)N | <graph> g_173 molecule#node#0#15 molecule#edge#0 g_174 molecule#node#0#5 molecule#edge#0#3 g_175 molecule#node#0#15 molecule#edge#0#0 g_176 molecule#node#0#5 molecule#edge#0#0 g_177 molecule#node#0#5 molecule#edge#0#0 g_178 molecule#node#0#7 molecule#edge#0#0 g_179 molecule#node#0#5 molecule#edge#0#0 g_180 molecule#node#0#5 molecule#edge#0#0 g_179 molecule#node#0#5 molecule#edge#0#0 g_178 molecule#node#0#7 molecule#edge#0#0 g_177 molecule#node#0#5 molecule#edge#0#0 g_181 molecule#node#0#7 molecule#edge#0#1 g_177 molecule#node#0#5 molecule#edge#0#1 g_176 molecule#node#0#5 molecule#edge#0#0 g_175 molecule#node#0#15 molecule#edge#0#0 g_174 molecule#node#0#5 molecule#edge#0#0 g_182 molecule#node#0#6 molecule#edge#0#3 g_183 molecule#node#0#6 molecule#edge#0#3 g_184 molecule#node#0#5 molecule#edge#0#3 g_185 molecule#node#0#6 molecule#edge#0#0 g_184 molecule#node#0#5 molecule#edge#0#0 g_173 molecule#node#0#15 molecule#edge#0#3 </graph> |
N#CCNC(=O)C(=O)NCC(C)C | <graph> g_423 molecule#node#0#5 molecule#edge#0 g_424 molecule#node#0#6 molecule#edge#0#2 g_423 molecule#node#0#5 molecule#edge#0#2 g_425 molecule#node#0#5 molecule#edge#0#0 g_426 molecule#node#0#6 molecule#edge#0#0 g_427 molecule#node#0#5 molecule#edge#0#0 g_428 molecule#node#0#7 molecule#edge#0#1 g_427 molecule#node#0#5 molecule#edge#0#1 g_429 molecule#node#0#5 molecule#edge#0#0 g_430 molecule#node#0#7 molecule#edge#0#1 g_429 molecule#node#0#5 molecule#edge#0#1 g_431 molecule#node#0#6 molecule#edge#0#0 g_432 molecule#node#0#5 molecule#edge#0#0 g_433 molecule#node#0#5 molecule#edge#0#0 g_434 molecule#node#0#5 molecule#edge#0#0 g_433 molecule#node#0#5 molecule#edge#0#0 g_435 molecule#node#0#5 molecule#edge#0#0 </graph> |
O/C=N/c1cnc2c(c1)cccc2 | <graph> g_161 molecule#node#0#5 molecule#edge#0 g_162 molecule#node#0#5 molecule#edge#0#3 g_163 molecule#node#0#6 molecule#edge#0#3 g_164 molecule#node#0#5 molecule#edge#0#3 g_165 molecule#node#0#5 molecule#edge#0#3 g_166 molecule#node#0#6 molecule#edge#0#0 g_167 molecule#node#0#5 molecule#edge#0#1 g_168 molecule#node#0#7 molecule#edge#0#0 g_167 molecule#node#0#5 molecule#edge#0#0 g_166 molecule#node#0#6 molecule#edge#0#1 g_165 molecule#node#0#5 molecule#edge#0#0 g_169 molecule#node#0#5 molecule#edge#0#3 g_161 molecule#node#0#5 molecule#edge#0#3 g_162 molecule#node#0#5 molecule#edge#0#3 g_170 molecule#node#0#5 molecule#edge#0#3 g_171 molecule#node#0#5 molecule#edge#0#3 g_172 molecule#node#0#5 molecule#edge#0#3 g_173 molecule#node#0#5 molecule#edge#0#3 g_161 molecule#node#0#5 molecule#edge#0#3 </graph> |
Cc1cnn(c1)N1CCCCC1 | <graph> g_212 molecule#node#0#5 molecule#edge#0 g_213 molecule#node#0#5 molecule#edge#0#0 g_212 molecule#node#0#5 molecule#edge#0#0 g_214 molecule#node#0#5 molecule#edge#0#3 g_215 molecule#node#0#6 molecule#edge#0#3 g_216 molecule#node#0#6 molecule#edge#0#3 g_217 molecule#node#0#6 molecule#edge#0#0 g_218 molecule#node#0#5 molecule#edge#0#0 g_219 molecule#node#0#5 molecule#edge#0#0 g_220 molecule#node#0#5 molecule#edge#0#0 g_221 molecule#node#0#5 molecule#edge#0#0 g_222 molecule#node#0#5 molecule#edge#0#0 g_217 molecule#node#0#6 molecule#edge#0#0 g_216 molecule#node#0#6 molecule#edge#0#0 g_223 molecule#node#0#5 molecule#edge#0#3 g_212 molecule#node#0#5 molecule#edge#0#3 </graph> |
O1CCC(CC1)Cn1ccc2c1cccc2 | <graph> g_381 molecule#node#0#6 molecule#edge#0 g_382 molecule#node#0#5 molecule#edge#0#0 g_383 molecule#node#0#5 molecule#edge#0#0 g_384 molecule#node#0#5 molecule#edge#0#0 g_385 molecule#node#0#5 molecule#edge#0#0 g_386 molecule#node#0#7 molecule#edge#0#0 g_387 molecule#node#0#5 molecule#edge#0#0 g_388 molecule#node#0#5 molecule#edge#0#0 g_383 molecule#node#0#5 molecule#edge#0#0 g_382 molecule#node#0#5 molecule#edge#0#0 g_381 molecule#node#0#6 molecule#edge#0#0 g_389 molecule#node#0#5 molecule#edge#0#3 g_390 molecule#node#0#5 molecule#edge#0#3 g_391 molecule#node#0#5 molecule#edge#0#3 g_392 molecule#node#0#5 molecule#edge#0#3 g_391 molecule#node#0#5 molecule#edge#0#3 g_393 molecule#node#0#5 molecule#edge#0#3 g_394 molecule#node#0#5 molecule#edge#0#3 g_395 molecule#node#0#5 molecule#edge#0#3 g_396 molecule#node#0#5 molecule#edge#0#3 g_392 molecule#node#0#5 molecule#edge#0#3 g_381 molecule#node#0#6 molecule#edge#0#3 </graph> |
CC1(C)CCC[C@@]2([C@H]1CCC12OCCO1)C | <graph> g_139 molecule#node#0#5 molecule#edge#0 g_140 molecule#node#0#7 molecule#edge#0#0 g_141 molecule#node#0#5 molecule#edge#0#0 g_142 molecule#node#0#5 molecule#edge#0#0 g_143 molecule#node#0#5 molecule#edge#0#0 g_144 molecule#node#0#5 molecule#edge#0#0 g_145 molecule#node#0#5 molecule#edge#0#0 g_146 molecule#node#0#5 molecule#edge#0#0 g_147 molecule#node#0#5 molecule#edge#0#0 g_146 molecule#node#0#5 molecule#edge#0#0 g_148 molecule#node#0#5 molecule#edge#0#0 g_146 molecule#node#0#5 molecule#edge#0#0 g_149 molecule#node#0#5 molecule#edge#0#0 g_142 molecule#node#0#5 molecule#edge#0#0 g_150 molecule#node#0#5 molecule#edge#0#0 g_142 molecule#node#0#5 molecule#edge#0#0 g_149 molecule#node#0#5 molecule#edge#0#0 g_151 molecule#node#0#5 molecule#edge#0#0 g_152 molecule#node#0#5 molecule#edge#0#0 g_141 molecule#node#0#5 molecule#edge#0#0 g_153 molecule#node#0#7 molecule#edge#0#0 g_154 molecule#node#0#5 molecule#edge#0#0 g_139 molecule#node#0#5 molecule#edge#0#0 </graph> |
CO/N=C(/CCC=C(C)C)\C | <graph> g_188 molecule#node#0#5 molecule#edge#0 g_189 molecule#node#0#7 molecule#edge#0#0 g_190 molecule#node#0#6 molecule#edge#0#0 g_191 molecule#node#0#5 molecule#edge#0#1 g_192 molecule#node#0#5 molecule#edge#0#0 g_193 molecule#node#0#5 molecule#edge#0#0 g_194 molecule#node#0#5 molecule#edge#0#0 g_195 molecule#node#0#5 molecule#edge#0#1 g_196 molecule#node#0#5 molecule#edge#0#0 g_195 molecule#node#0#5 molecule#edge#0#0 g_197 molecule#node#0#5 molecule#edge#0#0 g_195 molecule#node#0#5 molecule#edge#0#0 g_194 molecule#node#0#5 molecule#edge#0#1 g_193 molecule#node#0#5 molecule#edge#0#0 g_192 molecule#node#0#5 molecule#edge#0#0 g_191 molecule#node#0#5 molecule#edge#0#0 g_198 molecule#node#0#5 molecule#edge#0#0 </graph> |
CN(CCOc1ccc(cc1)CC(=O)C)C | <graph> g_364 molecule#node#0#5 molecule#edge#0 g_365 molecule#node#0#5 molecule#edge#0#3 g_366 molecule#node#0#5 molecule#edge#0#0 g_367 molecule#node#0#5 molecule#edge#0#0 g_368 molecule#node#0#7 molecule#edge#0#1 g_367 molecule#node#0#5 molecule#edge#0#1 g_369 molecule#node#0#5 molecule#edge#0#0 g_367 molecule#node#0#5 molecule#edge#0#0 g_366 molecule#node#0#5 molecule#edge#0#0 g_365 molecule#node#0#5 molecule#edge#0#0 g_370 molecule#node#0#5 molecule#edge#0#3 g_371 molecule#node#0#5 molecule#edge#0#3 g_372 molecule#node#0#5 molecule#edge#0#3 g_373 molecule#node#0#7 molecule#edge#0#0 g_374 molecule#node#0#5 molecule#edge#0#0 g_375 molecule#node#0#5 molecule#edge#0#0 g_376 molecule#node#0#6 molecule#edge#0#0 g_377 molecule#node#0#5 molecule#edge#0#0 g_376 molecule#node#0#6 molecule#edge#0#0 g_378 molecule#node#0#5 molecule#edge#0#0 g_376 molecule#node#0#6 molecule#edge#0#0 g_375 molecule#node#0#5 molecule#edge#0#0 g_374 molecule#node#0#5 molecule#edge#0#0 g_373 molecule#node#0#7 molecule#edge#0#0 g_372 molecule#node#0#5 molecule#edge#0#0 g_379 molecule#node#0#5 molecule#edge#0#3 g_364 molecule#node#0#5 molecule#edge#0#3 </graph> |
C1C[C@@H]2[N@@]3[C@H]1CC[C@H]3CC2 | <graph> g_473 molecule#node#0#5 molecule#edge#0 g_474 molecule#node#0#5 molecule#edge#0#0 g_475 molecule#node#0#5 molecule#edge#0#0 g_476 molecule#node#0#5 molecule#edge#0#0 g_477 molecule#node#0#5 molecule#edge#0#0 g_478 molecule#node#0#6 molecule#edge#0#0 g_474 molecule#node#0#5 molecule#edge#0#0 g_478 molecule#node#0#6 molecule#edge#0#0 g_477 molecule#node#0#5 molecule#edge#0#0 g_479 molecule#node#0#5 molecule#edge#0#0 g_480 molecule#node#0#5 molecule#edge#0#0 g_481 molecule#node#0#5 molecule#edge#0#0 g_478 molecule#node#0#6 molecule#edge#0#0 g_481 molecule#node#0#5 molecule#edge#0#0 g_482 molecule#node#0#5 molecule#edge#0#0 g_473 molecule#node#0#5 molecule#edge#0#0 </graph> |
OC(=O)C(C(C(C(O)(C)C)(C)C)(C)C)(C)C | <graph> g_17 molecule#node#0#5 molecule#edge#0 g_18 molecule#node#0#5 molecule#edge#0#0 g_19 molecule#node#0#5 molecule#edge#0#0 g_20 molecule#node#0#7 molecule#edge#0#0 g_19 molecule#node#0#5 molecule#edge#0#0 g_21 molecule#node#0#7 molecule#edge#0#1 g_19 molecule#node#0#5 molecule#edge#0#1 g_18 molecule#node#0#5 molecule#edge#0#0 g_22 molecule#node#0#5 molecule#edge#0#0 g_23 molecule#node#0#5 molecule#edge#0#0 g_24 molecule#node#0#5 molecule#edge#0#0 g_25 molecule#node#0#7 molecule#edge#0#0 g_24 molecule#node#0#5 molecule#edge#0#0 g_26 molecule#node#0#5 molecule#edge#0#0 g_24 molecule#node#0#5 molecule#edge#0#0 g_27 molecule#node#0#5 molecule#edge#0#0 g_24 molecule#node#0#5 molecule#edge#0#0 g_23 molecule#node#0#5 molecule#edge#0#0 g_28 molecule#node#0#5 molecule#edge#0#0 g_23 molecule#node#0#5 molecule#edge#0#0 g_29 molecule#node#0#5 molecule#edge#0#0 g_23 molecule#node#0#5 molecule#edge#0#0 g_22 molecule#node#0#5 molecule#edge#0#0 g_30 molecule#node#0#5 molecule#edge#0#0 g_22 molecule#node#0#5 molecule#edge#0#0 g_31 molecule#node#0#5 molecule#edge#0#0 g_22 molecule#node#0#5 molecule#edge#0#0 g_18 molecule#node#0#5 molecule#edge#0#0 g_32 molecule#node#0#5 molecule#edge#0#0 </graph> |
COc1ccccc1C[C]1N[N]C(=N1)C(C)C | <graph> g_138 molecule#node#0#6 molecule#edge#0 g_139 molecule#node#0#6 molecule#edge#0#0 g_140 molecule#node#0#5 molecule#edge#0#0 g_141 molecule#node#0#5 molecule#edge#0#0 g_142 molecule#node#0#5 molecule#edge#0#0 g_143 molecule#node#0#5 molecule#edge#0#3 g_144 molecule#node#0#7 molecule#edge#0#0 g_145 molecule#node#0#5 molecule#edge#0#0 g_144 molecule#node#0#7 molecule#edge#0#0 g_143 molecule#node#0#5 molecule#edge#0#0 g_146 molecule#node#0#5 molecule#edge#0#3 g_147 molecule#node#0#5 molecule#edge#0#3 g_148 molecule#node#0#5 molecule#edge#0#3 g_149 molecule#node#0#5 molecule#edge#0#3 g_142 molecule#node#0#5 molecule#edge#0#3 g_141 molecule#node#0#5 molecule#edge#0#0 g_140 molecule#node#0#5 molecule#edge#0#0 g_150 molecule#node#0#6 molecule#edge#0#0 g_151 molecule#node#0#5 molecule#edge#0#1 g_152 molecule#node#0#5 molecule#edge#0#0 g_153 molecule#node#0#5 molecule#edge#0#0 g_152 molecule#node#0#5 molecule#edge#0#0 g_154 molecule#node#0#5 molecule#edge#0#0 g_152 molecule#node#0#5 molecule#edge#0#0 g_151 molecule#node#0#5 molecule#edge#0#0 g_138 molecule#node#0#6 molecule#edge#0#0 </graph> |
C1CC[C@H](CS1)NCc1ncc[nH]1 | <graph> g_409 molecule#node#0#5 molecule#edge#0 g_410 molecule#node#0#6 molecule#edge#0#3 g_411 molecule#node#0#5 molecule#edge#0#3 g_412 molecule#node#0#5 molecule#edge#0#0 g_413 molecule#node#0#6 molecule#edge#0#0 g_414 molecule#node#0#5 molecule#edge#0#0 g_415 molecule#node#0#5 molecule#edge#0#0 g_416 molecule#node#0#5 molecule#edge#0#0 g_417 molecule#node#0#5 molecule#edge#0#0 g_418 molecule#node#0#15 molecule#edge#0#0 g_419 molecule#node#0#5 molecule#edge#0#0 g_414 molecule#node#0#5 molecule#edge#0#0 g_413 molecule#node#0#6 molecule#edge#0#0 g_412 molecule#node#0#5 molecule#edge#0#0 g_411 molecule#node#0#5 molecule#edge#0#0 g_420 molecule#node#0#6 molecule#edge#0#3 g_421 molecule#node#0#5 molecule#edge#0#3 g_409 molecule#node#0#5 molecule#edge#0#3 </graph> |
C/C=C/[C@@]12CCCC[C@@H]2CCC(=O)C1 | <graph> g_249 molecule#node#0#5 molecule#edge#0 g_250 molecule#node#0#5 molecule#edge#0#0 g_251 molecule#node#0#5 molecule#edge#0#1 g_252 molecule#node#0#5 molecule#edge#0#0 g_253 molecule#node#0#5 molecule#edge#0#0 g_254 molecule#node#0#5 molecule#edge#0#0 g_255 molecule#node#0#5 molecule#edge#0#0 g_256 molecule#node#0#5 molecule#edge#0#0 g_257 molecule#node#0#5 molecule#edge#0#0 g_252 molecule#node#0#5 molecule#edge#0#0 g_258 molecule#node#0#5 molecule#edge#0#0 g_259 molecule#node#0#5 molecule#edge#0#0 g_260 molecule#node#0#7 molecule#edge#0#1 g_259 molecule#node#0#5 molecule#edge#0#1 g_261 molecule#node#0#5 molecule#edge#0#0 g_262 molecule#node#0#5 molecule#edge#0#0 g_257 molecule#node#0#5 molecule#edge#0#0 </graph> |
OC(=N)COC1=N[N]S[C]1Cl | <graph> g_492 molecule#node#0#6 molecule#edge#0 g_493 molecule#node#0#5 molecule#edge#0#1 g_494 molecule#node#0#7 molecule#edge#0#0 g_495 molecule#node#0#5 molecule#edge#0#0 g_496 molecule#node#0#5 molecule#edge#0#0 g_497 molecule#node#0#7 molecule#edge#0#0 g_496 molecule#node#0#5 molecule#edge#0#0 g_498 molecule#node#0#6 molecule#edge#0#1 g_496 molecule#node#0#5 molecule#edge#0#1 g_495 molecule#node#0#5 molecule#edge#0#0 g_494 molecule#node#0#7 molecule#edge#0#0 g_493 molecule#node#0#5 molecule#edge#0#0 g_499 molecule#node#0#5 molecule#edge#0#0 g_500 molecule#node#0#16 molecule#edge#0#0 g_499 molecule#node#0#5 molecule#edge#0#0 g_501 molecule#node#0#15 molecule#edge#0#0 g_502 molecule#node#0#6 molecule#edge#0#0 g_492 molecule#node#0#6 molecule#edge#0#0 </graph> |
OC(=N)Cc1ccccc1SC(F)(F)F | <graph> g_332 molecule#node#0#5 molecule#edge#0 g_333 molecule#node#0#5 molecule#edge#0#0 g_334 molecule#node#0#5 molecule#edge#0#0 g_335 molecule#node#0#7 molecule#edge#0#0 g_334 molecule#node#0#5 molecule#edge#0#0 g_336 molecule#node#0#6 molecule#edge#0#1 g_334 molecule#node#0#5 molecule#edge#0#1 g_333 molecule#node#0#5 molecule#edge#0#0 g_332 molecule#node#0#5 molecule#edge#0#0 g_337 molecule#node#0#5 molecule#edge#0#3 g_338 molecule#node#0#5 molecule#edge#0#3 g_339 molecule#node#0#5 molecule#edge#0#3 g_340 molecule#node#0#5 molecule#edge#0#3 g_341 molecule#node#0#5 molecule#edge#0#3 g_342 molecule#node#0#15 molecule#edge#0#0 g_343 molecule#node#0#5 molecule#edge#0#0 g_344 molecule#node#0#8 molecule#edge#0#0 g_343 molecule#node#0#5 molecule#edge#0#0 g_345 molecule#node#0#8 molecule#edge#0#0 g_343 molecule#node#0#5 molecule#edge#0#0 g_346 molecule#node#0#8 molecule#edge#0#0 g_343 molecule#node#0#5 molecule#edge#0#0 g_342 molecule#node#0#15 molecule#edge#0#0 g_341 molecule#node#0#5 molecule#edge#0#0 g_332 molecule#node#0#5 molecule#edge#0#3 </graph> |
CNC1(CCCCC1)CCN(CC(C)(C)C)C | <graph> g_30 molecule#node#0#5 molecule#edge#0 g_31 molecule#node#0#6 molecule#edge#0#0 g_32 molecule#node#0#5 molecule#edge#0#0 g_31 molecule#node#0#6 molecule#edge#0#0 g_30 molecule#node#0#5 molecule#edge#0#0 g_33 molecule#node#0#5 molecule#edge#0#0 g_34 molecule#node#0#5 molecule#edge#0#0 g_35 molecule#node#0#5 molecule#edge#0#0 g_36 molecule#node#0#5 molecule#edge#0#0 g_37 molecule#node#0#5 molecule#edge#0#0 g_30 molecule#node#0#5 molecule#edge#0#0 g_38 molecule#node#0#5 molecule#edge#0#0 g_39 molecule#node#0#5 molecule#edge#0#0 g_40 molecule#node#0#6 molecule#edge#0#0 g_41 molecule#node#0#5 molecule#edge#0#0 g_42 molecule#node#0#5 molecule#edge#0#0 g_43 molecule#node#0#5 molecule#edge#0#0 g_42 molecule#node#0#5 molecule#edge#0#0 g_44 molecule#node#0#5 molecule#edge#0#0 g_42 molecule#node#0#5 molecule#edge#0#0 g_45 molecule#node#0#5 molecule#edge#0#0 g_42 molecule#node#0#5 molecule#edge#0#0 g_41 molecule#node#0#5 molecule#edge#0#0 g_40 molecule#node#0#6 molecule#edge#0#0 g_46 molecule#node#0#5 molecule#edge#0#0 </graph> |
CNCCCC(=O)OCCCC(C)C | <graph> g_483 molecule#node#0#5 molecule#edge#0 g_484 molecule#node#0#5 molecule#edge#0#0 g_485 molecule#node#0#6 molecule#edge#0#0 g_486 molecule#node#0#5 molecule#edge#0#0 g_485 molecule#node#0#6 molecule#edge#0#0 g_484 molecule#node#0#5 molecule#edge#0#0 g_483 molecule#node#0#5 molecule#edge#0#0 g_487 molecule#node#0#5 molecule#edge#0#0 g_488 molecule#node#0#5 molecule#edge#0#0 g_489 molecule#node#0#7 molecule#edge#0#1 g_488 molecule#node#0#5 molecule#edge#0#1 g_490 molecule#node#0#7 molecule#edge#0#0 g_491 molecule#node#0#5 molecule#edge#0#0 g_492 molecule#node#0#5 molecule#edge#0#0 g_493 molecule#node#0#5 molecule#edge#0#0 g_494 molecule#node#0#5 molecule#edge#0#0 g_495 molecule#node#0#5 molecule#edge#0#0 g_494 molecule#node#0#5 molecule#edge#0#0 g_496 molecule#node#0#5 molecule#edge#0#0 </graph> |
CCN(C(=O)CC(=O)c1cccs1)CC | <graph> g_492 molecule#node#0#6 molecule#edge#0 g_493 molecule#node#0#5 molecule#edge#0#0 g_494 molecule#node#0#5 molecule#edge#0#0 g_493 molecule#node#0#5 molecule#edge#0#0 g_492 molecule#node#0#6 molecule#edge#0#0 g_495 molecule#node#0#5 molecule#edge#0#0 g_496 molecule#node#0#7 molecule#edge#0#1 g_495 molecule#node#0#5 molecule#edge#0#1 g_497 molecule#node#0#5 molecule#edge#0#0 g_498 molecule#node#0#5 molecule#edge#0#0 g_499 molecule#node#0#7 molecule#edge#0#1 g_498 molecule#node#0#5 molecule#edge#0#1 g_500 molecule#node#0#5 molecule#edge#0#0 g_501 molecule#node#0#5 molecule#edge#0#3 g_502 molecule#node#0#5 molecule#edge#0#3 g_503 molecule#node#0#5 molecule#edge#0#3 g_504 molecule#node#0#15 molecule#edge#0#3 g_500 molecule#node#0#5 molecule#edge#0#3 g_498 molecule#node#0#5 molecule#edge#0#0 g_497 molecule#node#0#5 molecule#edge#0#0 g_495 molecule#node#0#5 molecule#edge#0#0 g_492 molecule#node#0#6 molecule#edge#0#0 g_505 molecule#node#0#5 molecule#edge#0#0 g_506 molecule#node#0#5 molecule#edge#0#0 </graph> |
O=C[C@@H]1[C@H](O)CCN1C(=S)C | <graph> g_388 molecule#node#0#5 molecule#edge#0 g_389 molecule#node#0#7 molecule#edge#0#1 g_388 molecule#node#0#5 molecule#edge#0#1 g_390 molecule#node#0#5 molecule#edge#0#0 g_391 molecule#node#0#5 molecule#edge#0#0 g_392 molecule#node#0#7 molecule#edge#0#0 g_391 molecule#node#0#5 molecule#edge#0#0 g_393 molecule#node#0#5 molecule#edge#0#0 g_394 molecule#node#0#5 molecule#edge#0#0 g_395 molecule#node#0#6 molecule#edge#0#0 g_396 molecule#node#0#5 molecule#edge#0#0 g_397 molecule#node#0#15 molecule#edge#0#1 g_396 molecule#node#0#5 molecule#edge#0#1 g_398 molecule#node#0#5 molecule#edge#0#0 g_396 molecule#node#0#5 molecule#edge#0#0 g_395 molecule#node#0#6 molecule#edge#0#0 g_390 molecule#node#0#5 molecule#edge#0#0 </graph> |
Fc1ccc(cc1Cl)N1CCCCC1 | <graph> g_479 molecule#node#0#5 molecule#edge#0 g_480 molecule#node#0#6 molecule#edge#0#0 g_481 molecule#node#0#5 molecule#edge#0#0 g_482 molecule#node#0#5 molecule#edge#0#3 g_483 molecule#node#0#5 molecule#edge#0#3 g_484 molecule#node#0#5 molecule#edge#0#3 g_485 molecule#node#0#8 molecule#edge#0#0 g_484 molecule#node#0#5 molecule#edge#0#0 g_486 molecule#node#0#5 molecule#edge#0#3 g_487 molecule#node#0#16 molecule#edge#0#0 g_486 molecule#node#0#5 molecule#edge#0#0 g_488 molecule#node#0#5 molecule#edge#0#3 g_481 molecule#node#0#5 molecule#edge#0#3 g_480 molecule#node#0#6 molecule#edge#0#0 g_489 molecule#node#0#5 molecule#edge#0#0 g_490 molecule#node#0#5 molecule#edge#0#0 g_491 molecule#node#0#5 molecule#edge#0#0 g_492 molecule#node#0#5 molecule#edge#0#0 g_479 molecule#node#0#5 molecule#edge#0#0 </graph> |
C[C@@H](CC#CBr)S | <graph> g_452 molecule#node#0#5 molecule#edge#0 g_453 molecule#node#0#5 molecule#edge#0#0 g_454 molecule#node#0#5 molecule#edge#0#0 g_453 molecule#node#0#5 molecule#edge#0#0 g_455 molecule#node#0#15 molecule#edge#0#0 g_453 molecule#node#0#5 molecule#edge#0#0 g_452 molecule#node#0#5 molecule#edge#0#0 g_456 molecule#node#0#5 molecule#edge#0#0 g_457 molecule#node#0#5 molecule#edge#0#2 g_458 molecule#node#0#34 molecule#edge#0#0 </graph> |
NC[C@H]1CCC[C@H](N1c1ccc(nn1)Cl)C | <graph> g_132 molecule#node#0#6 molecule#edge#0 g_133 molecule#node#0#5 molecule#edge#0#3 g_134 molecule#node#0#16 molecule#edge#0#0 g_133 molecule#node#0#5 molecule#edge#0#0 g_135 molecule#node#0#5 molecule#edge#0#3 g_136 molecule#node#0#5 molecule#edge#0#3 g_137 molecule#node#0#5 molecule#edge#0#3 g_138 molecule#node#0#6 molecule#edge#0#0 g_139 molecule#node#0#5 molecule#edge#0#0 g_140 molecule#node#0#5 molecule#edge#0#0 g_141 molecule#node#0#6 molecule#edge#0#0 g_140 molecule#node#0#5 molecule#edge#0#0 g_139 molecule#node#0#5 molecule#edge#0#0 g_142 molecule#node#0#5 molecule#edge#0#0 g_143 molecule#node#0#5 molecule#edge#0#0 g_144 molecule#node#0#5 molecule#edge#0#0 g_145 molecule#node#0#5 molecule#edge#0#0 g_146 molecule#node#0#5 molecule#edge#0#0 g_145 molecule#node#0#5 molecule#edge#0#0 g_138 molecule#node#0#6 molecule#edge#0#0 g_137 molecule#node#0#5 molecule#edge#0#0 g_147 molecule#node#0#6 molecule#edge#0#3 g_132 molecule#node#0#6 molecule#edge#0#3 </graph> |
C[C@@H]1CCN([C@H](C1)C)CCNCCC(C)(C)C | <graph> g_500 molecule#node#0#5 molecule#edge#0 g_501 molecule#node#0#5 molecule#edge#0#0 g_502 molecule#node#0#6 molecule#edge#0#0 g_503 molecule#node#0#5 molecule#edge#0#0 g_504 molecule#node#0#5 molecule#edge#0#0 g_505 molecule#node#0#6 molecule#edge#0#0 g_506 molecule#node#0#5 molecule#edge#0#0 g_507 molecule#node#0#5 molecule#edge#0#0 g_508 molecule#node#0#5 molecule#edge#0#0 g_509 molecule#node#0#5 molecule#edge#0#0 g_508 molecule#node#0#5 molecule#edge#0#0 g_510 molecule#node#0#5 molecule#edge#0#0 g_508 molecule#node#0#5 molecule#edge#0#0 g_511 molecule#node#0#5 molecule#edge#0#0 g_508 molecule#node#0#5 molecule#edge#0#0 g_507 molecule#node#0#5 molecule#edge#0#0 g_506 molecule#node#0#5 molecule#edge#0#0 g_505 molecule#node#0#6 molecule#edge#0#0 g_504 molecule#node#0#5 molecule#edge#0#0 g_503 molecule#node#0#5 molecule#edge#0#0 g_502 molecule#node#0#6 molecule#edge#0#0 g_0 molecule#node#0#5 molecule#edge#0#0 g_1 molecule#node#0#5 molecule#edge#0#0 g_2 molecule#node#0#5 molecule#edge#0#0 g_3 molecule#node#0#5 molecule#edge#0#0 g_2 molecule#node#0#5 molecule#edge#0#0 g_4 molecule#node#0#5 molecule#edge#0#0 g_501 molecule#node#0#5 molecule#edge#0#0 </graph> |
Fc1cccc2c1c(O)nc(n2)N1CCCC1 | <graph> g_108 molecule#node#0#6 molecule#edge#0 g_109 molecule#node#0#5 molecule#edge#0#3 g_110 molecule#node#0#7 molecule#edge#0#0 g_109 molecule#node#0#5 molecule#edge#0#0 g_111 molecule#node#0#5 molecule#edge#0#3 g_112 molecule#node#0#5 molecule#edge#0#3 g_113 molecule#node#0#8 molecule#edge#0#0 g_112 molecule#node#0#5 molecule#edge#0#0 g_114 molecule#node#0#5 molecule#edge#0#3 g_115 molecule#node#0#5 molecule#edge#0#3 g_116 molecule#node#0#5 molecule#edge#0#3 g_117 molecule#node#0#5 molecule#edge#0#3 g_111 molecule#node#0#5 molecule#edge#0#3 g_117 molecule#node#0#5 molecule#edge#0#3 g_118 molecule#node#0#6 molecule#edge#0#3 g_119 molecule#node#0#5 molecule#edge#0#3 g_120 molecule#node#0#6 molecule#edge#0#0 g_121 molecule#node#0#5 molecule#edge#0#0 g_122 molecule#node#0#5 molecule#edge#0#0 g_123 molecule#node#0#5 molecule#edge#0#0 g_124 molecule#node#0#5 molecule#edge#0#0 g_120 molecule#node#0#6 molecule#edge#0#0 g_119 molecule#node#0#5 molecule#edge#0#0 g_108 molecule#node#0#6 molecule#edge#0#3 </graph> |
O/C(=N/[C@H](c1ccccc1N)C)/[C@H]1COCC1 | <graph> g_420 molecule#node#0#5 molecule#edge#0 g_421 molecule#node#0#7 molecule#edge#0#0 g_422 molecule#node#0#5 molecule#edge#0#0 g_423 molecule#node#0#5 molecule#edge#0#0 g_424 molecule#node#0#5 molecule#edge#0#0 g_425 molecule#node#0#7 molecule#edge#0#0 g_424 molecule#node#0#5 molecule#edge#0#0 g_426 molecule#node#0#6 molecule#edge#0#1 g_427 molecule#node#0#5 molecule#edge#0#0 g_428 molecule#node#0#5 molecule#edge#0#0 g_429 molecule#node#0#5 molecule#edge#0#3 g_430 molecule#node#0#5 molecule#edge#0#3 g_431 molecule#node#0#5 molecule#edge#0#3 g_432 molecule#node#0#5 molecule#edge#0#3 g_433 molecule#node#0#5 molecule#edge#0#3 g_434 molecule#node#0#6 molecule#edge#0#0 g_433 molecule#node#0#5 molecule#edge#0#0 g_428 molecule#node#0#5 molecule#edge#0#3 g_427 molecule#node#0#5 molecule#edge#0#0 g_435 molecule#node#0#5 molecule#edge#0#0 g_427 molecule#node#0#5 molecule#edge#0#0 g_426 molecule#node#0#6 molecule#edge#0#0 g_424 molecule#node#0#5 molecule#edge#0#1 g_423 molecule#node#0#5 molecule#edge#0#0 g_436 molecule#node#0#5 molecule#edge#0#0 g_420 molecule#node#0#5 molecule#edge#0#0 </graph> |
Cl[C@@H]1C[C@H]2[C@@H](C1)CC2 | <graph> g_73 molecule#node#0#5 molecule#edge#0 g_74 molecule#node#0#16 molecule#edge#0#0 g_73 molecule#node#0#5 molecule#edge#0#0 g_75 molecule#node#0#5 molecule#edge#0#0 g_76 molecule#node#0#5 molecule#edge#0#0 g_77 molecule#node#0#5 molecule#edge#0#0 g_76 molecule#node#0#5 molecule#edge#0#0 g_78 molecule#node#0#5 molecule#edge#0#0 g_79 molecule#node#0#5 molecule#edge#0#0 g_77 molecule#node#0#5 molecule#edge#0#0 g_80 molecule#node#0#5 molecule#edge#0#0 g_73 molecule#node#0#5 molecule#edge#0#0 </graph> |
N[C@@H]1CC[C@H](C1)C(=O)N1CCCC[C@@H]1C(=N)O | <graph> g_105 molecule#node#0#5 molecule#edge#0 g_106 molecule#node#0#5 molecule#edge#0#0 g_107 molecule#node#0#5 molecule#edge#0#0 g_108 molecule#node#0#5 molecule#edge#0#0 g_109 molecule#node#0#6 molecule#edge#0#0 g_110 molecule#node#0#5 molecule#edge#0#0 g_111 molecule#node#0#5 molecule#edge#0#0 g_112 molecule#node#0#5 molecule#edge#0#0 g_113 molecule#node#0#5 molecule#edge#0#0 g_114 molecule#node#0#5 molecule#edge#0#0 g_115 molecule#node#0#6 molecule#edge#0#0 g_114 molecule#node#0#5 molecule#edge#0#0 g_116 molecule#node#0#5 molecule#edge#0#0 g_111 molecule#node#0#5 molecule#edge#0#0 g_110 molecule#node#0#5 molecule#edge#0#0 g_117 molecule#node#0#7 molecule#edge#0#1 g_110 molecule#node#0#5 molecule#edge#0#1 g_109 molecule#node#0#6 molecule#edge#0#0 g_118 molecule#node#0#5 molecule#edge#0#0 g_119 molecule#node#0#5 molecule#edge#0#0 g_120 molecule#node#0#6 molecule#edge#0#1 g_119 molecule#node#0#5 molecule#edge#0#1 g_121 molecule#node#0#7 molecule#edge#0#0 g_119 molecule#node#0#5 molecule#edge#0#0 g_118 molecule#node#0#5 molecule#edge#0#0 g_105 molecule#node#0#5 molecule#edge#0#0 </graph> |
C[C@H]1OCCCN(C1)CC[C@@](C(=O)O)(N)C | <graph> g_264 molecule#node#0#6 molecule#edge#0 g_265 molecule#node#0#5 molecule#edge#0#0 g_266 molecule#node#0#5 molecule#edge#0#0 g_267 molecule#node#0#5 molecule#edge#0#0 g_268 molecule#node#0#6 molecule#edge#0#0 g_269 molecule#node#0#5 molecule#edge#0#0 g_270 molecule#node#0#5 molecule#edge#0#0 g_271 molecule#node#0#5 molecule#edge#0#0 g_272 molecule#node#0#7 molecule#edge#0#0 g_273 molecule#node#0#5 molecule#edge#0#0 g_274 molecule#node#0#5 molecule#edge#0#0 g_273 molecule#node#0#5 molecule#edge#0#0 g_275 molecule#node#0#5 molecule#edge#0#0 g_268 molecule#node#0#6 molecule#edge#0#0 g_267 molecule#node#0#5 molecule#edge#0#0 g_266 molecule#node#0#5 molecule#edge#0#0 g_265 molecule#node#0#5 molecule#edge#0#0 g_276 molecule#node#0#5 molecule#edge#0#0 g_277 molecule#node#0#7 molecule#edge#0#1 g_276 molecule#node#0#5 molecule#edge#0#1 g_278 molecule#node#0#7 molecule#edge#0#0 g_276 molecule#node#0#5 molecule#edge#0#0 g_265 molecule#node#0#5 molecule#edge#0#0 g_279 molecule#node#0#5 molecule#edge#0#0 </graph> |
Cc1nnc2c(c1)nc1c(c2)CCCC1 | <graph> g_34 molecule#node#0#5 molecule#edge#0 g_35 molecule#node#0#5 molecule#edge#0#3 g_36 molecule#node#0#5 molecule#edge#0#0 g_35 molecule#node#0#5 molecule#edge#0#0 g_37 molecule#node#0#6 molecule#edge#0#3 g_38 molecule#node#0#6 molecule#edge#0#3 g_39 molecule#node#0#5 molecule#edge#0#3 g_40 molecule#node#0#5 molecule#edge#0#3 g_39 molecule#node#0#5 molecule#edge#0#3 g_41 molecule#node#0#5 molecule#edge#0#3 g_42 molecule#node#0#5 molecule#edge#0#3 g_43 molecule#node#0#5 molecule#edge#0#3 g_42 molecule#node#0#5 molecule#edge#0#3 g_44 molecule#node#0#5 molecule#edge#0#0 g_45 molecule#node#0#5 molecule#edge#0#0 g_46 molecule#node#0#5 molecule#edge#0#0 g_47 molecule#node#0#5 molecule#edge#0#0 g_43 molecule#node#0#5 molecule#edge#0#0 g_48 molecule#node#0#6 molecule#edge#0#3 g_40 molecule#node#0#5 molecule#edge#0#3 g_34 molecule#node#0#5 molecule#edge#0#3 </graph> |
O/N=C/C1=CC[C@@H](CC1)C(=C)C | <graph> g_4 molecule#node#0#5 molecule#edge#0 g_5 molecule#node#0#5 molecule#edge#0#0 g_6 molecule#node#0#5 molecule#edge#0#0 g_7 molecule#node#0#6 molecule#edge#0#1 g_8 molecule#node#0#7 molecule#edge#0#0 g_7 molecule#node#0#6 molecule#edge#0#0 g_6 molecule#node#0#5 molecule#edge#0#1 g_5 molecule#node#0#5 molecule#edge#0#0 g_9 molecule#node#0#5 molecule#edge#0#1 g_10 molecule#node#0#5 molecule#edge#0#0 g_11 molecule#node#0#5 molecule#edge#0#0 g_12 molecule#node#0#5 molecule#edge#0#0 g_13 molecule#node#0#5 molecule#edge#0#1 g_12 molecule#node#0#5 molecule#edge#0#1 g_14 molecule#node#0#5 molecule#edge#0#0 g_12 molecule#node#0#5 molecule#edge#0#0 g_11 molecule#node#0#5 molecule#edge#0#0 g_15 molecule#node#0#5 molecule#edge#0#0 g_4 molecule#node#0#5 molecule#edge#0#0 </graph> |
Cc1cn(c(n1)O)c1ccccc1 | <graph> g_496 molecule#node#0#5 molecule#edge#0 g_497 molecule#node#0#5 molecule#edge#0#3 g_498 molecule#node#0#5 molecule#edge#0#0 g_497 molecule#node#0#5 molecule#edge#0#0 g_499 molecule#node#0#6 molecule#edge#0#3 g_500 molecule#node#0#5 molecule#edge#0#3 g_501 molecule#node#0#7 molecule#edge#0#0 g_500 molecule#node#0#5 molecule#edge#0#0 g_502 molecule#node#0#6 molecule#edge#0#3 g_503 molecule#node#0#5 molecule#edge#0#0 g_504 molecule#node#0#5 molecule#edge#0#3 g_505 molecule#node#0#5 molecule#edge#0#3 g_506 molecule#node#0#5 molecule#edge#0#3 g_507 molecule#node#0#5 molecule#edge#0#3 g_508 molecule#node#0#5 molecule#edge#0#3 g_503 molecule#node#0#5 molecule#edge#0#3 g_502 molecule#node#0#6 molecule#edge#0#0 g_496 molecule#node#0#5 molecule#edge#0#3 </graph> |
OC1=N[C@H]2[C@@H](N1)N(C(=N2)O)C1CCCCC1 | <graph> g_449 molecule#node#0#5 molecule#edge#0 g_450 molecule#node#0#6 molecule#edge#0#0 g_451 molecule#node#0#5 molecule#edge#0#0 g_452 molecule#node#0#5 molecule#edge#0#0 g_453 molecule#node#0#5 molecule#edge#0#0 g_454 molecule#node#0#5 molecule#edge#0#0 g_455 molecule#node#0#5 molecule#edge#0#0 g_456 molecule#node#0#5 molecule#edge#0#0 g_451 molecule#node#0#5 molecule#edge#0#0 g_450 molecule#node#0#6 molecule#edge#0#0 g_457 molecule#node#0#5 molecule#edge#0#0 g_458 molecule#node#0#5 molecule#edge#0#0 g_459 molecule#node#0#6 molecule#edge#0#0 g_460 molecule#node#0#5 molecule#edge#0#1 g_461 molecule#node#0#7 molecule#edge#0#0 g_460 molecule#node#0#5 molecule#edge#0#0 g_462 molecule#node#0#6 molecule#edge#0#0 g_457 molecule#node#0#5 molecule#edge#0#0 g_458 molecule#node#0#5 molecule#edge#0#0 g_463 molecule#node#0#6 molecule#edge#0#0 g_449 molecule#node#0#5 molecule#edge#0#1 g_464 molecule#node#0#7 molecule#edge#0#0 </graph> |
C[C@@H]1N(CCN=C1O)C(=O)[C@@H](Cl)C | <graph> g_502 molecule#node#0#5 molecule#edge#0 g_503 molecule#node#0#5 molecule#edge#0#0 g_504 molecule#node#0#6 molecule#edge#0#0 g_505 molecule#node#0#5 molecule#edge#0#0 g_506 molecule#node#0#7 molecule#edge#0#1 g_505 molecule#node#0#5 molecule#edge#0#1 g_507 molecule#node#0#5 molecule#edge#0#0 g_508 molecule#node#0#16 molecule#edge#0#0 g_507 molecule#node#0#5 molecule#edge#0#0 g_509 molecule#node#0#5 molecule#edge#0#0 g_507 molecule#node#0#5 molecule#edge#0#0 g_505 molecule#node#0#5 molecule#edge#0#0 g_504 molecule#node#0#6 molecule#edge#0#0 g_510 molecule#node#0#5 molecule#edge#0#0 g_511 molecule#node#0#5 molecule#edge#0#0 g_0 molecule#node#0#6 molecule#edge#0#0 g_1 molecule#node#0#5 molecule#edge#0#1 g_2 molecule#node#0#7 molecule#edge#0#0 g_1 molecule#node#0#5 molecule#edge#0#0 g_503 molecule#node#0#5 molecule#edge#0#0 </graph> |
COCCc1ncc(cn1)CC(C)(C)C | <graph> g_135 molecule#node#0#6 molecule#edge#0 g_136 molecule#node#0#5 molecule#edge#0#3 g_137 molecule#node#0#5 molecule#edge#0#0 g_138 molecule#node#0#5 molecule#edge#0#0 g_139 molecule#node#0#7 molecule#edge#0#0 g_140 molecule#node#0#5 molecule#edge#0#0 g_139 molecule#node#0#7 molecule#edge#0#0 g_138 molecule#node#0#5 molecule#edge#0#0 g_137 molecule#node#0#5 molecule#edge#0#0 g_136 molecule#node#0#5 molecule#edge#0#0 g_141 molecule#node#0#6 molecule#edge#0#3 g_142 molecule#node#0#5 molecule#edge#0#3 g_143 molecule#node#0#5 molecule#edge#0#3 g_144 molecule#node#0#5 molecule#edge#0#0 g_145 molecule#node#0#5 molecule#edge#0#0 g_146 molecule#node#0#5 molecule#edge#0#0 g_145 molecule#node#0#5 molecule#edge#0#0 g_147 molecule#node#0#5 molecule#edge#0#0 g_145 molecule#node#0#5 molecule#edge#0#0 g_148 molecule#node#0#5 molecule#edge#0#0 g_145 molecule#node#0#5 molecule#edge#0#0 g_144 molecule#node#0#5 molecule#edge#0#0 g_143 molecule#node#0#5 molecule#edge#0#0 g_149 molecule#node#0#5 molecule#edge#0#3 g_135 molecule#node#0#6 molecule#edge#0#3 </graph> |
NCCCC(=O)N(C(CC)CC)C | <graph> g_433 molecule#node#0#5 molecule#edge#0 g_434 molecule#node#0#5 molecule#edge#0#0 g_435 molecule#node#0#5 molecule#edge#0#0 g_436 molecule#node#0#5 molecule#edge#0#0 g_437 molecule#node#0#6 molecule#edge#0#0 g_436 molecule#node#0#5 molecule#edge#0#0 g_435 molecule#node#0#5 molecule#edge#0#0 g_434 molecule#node#0#5 molecule#edge#0#0 g_433 molecule#node#0#5 molecule#edge#0#0 g_438 molecule#node#0#7 molecule#edge#0#1 g_433 molecule#node#0#5 molecule#edge#0#1 g_439 molecule#node#0#6 molecule#edge#0#0 g_440 molecule#node#0#5 molecule#edge#0#0 g_441 molecule#node#0#5 molecule#edge#0#0 g_442 molecule#node#0#5 molecule#edge#0#0 g_441 molecule#node#0#5 molecule#edge#0#0 g_440 molecule#node#0#5 molecule#edge#0#0 g_443 molecule#node#0#5 molecule#edge#0#0 g_444 molecule#node#0#5 molecule#edge#0#0 g_443 molecule#node#0#5 molecule#edge#0#0 g_440 molecule#node#0#5 molecule#edge#0#0 g_439 molecule#node#0#6 molecule#edge#0#0 g_445 molecule#node#0#5 molecule#edge#0#0 </graph> |
C1=CC2=C([CH]1)Cc1c([CH]2)nccc1 | <graph> g_299 molecule#node#0#5 molecule#edge#0 g_300 molecule#node#0#5 molecule#edge#0#0 g_301 molecule#node#0#5 molecule#edge#0#0 g_302 molecule#node#0#5 molecule#edge#0#1 g_303 molecule#node#0#5 molecule#edge#0#0 g_304 molecule#node#0#5 molecule#edge#0#1 g_305 molecule#node#0#5 molecule#edge#0#0 g_301 molecule#node#0#5 molecule#edge#0#0 g_302 molecule#node#0#5 molecule#edge#0#1 g_306 molecule#node#0#5 molecule#edge#0#0 g_307 molecule#node#0#5 molecule#edge#0#0 g_299 molecule#node#0#5 molecule#edge#0#3 g_307 molecule#node#0#5 molecule#edge#0#3 g_308 molecule#node#0#6 molecule#edge#0#3 g_309 molecule#node#0#5 molecule#edge#0#3 g_310 molecule#node#0#5 molecule#edge#0#3 g_311 molecule#node#0#5 molecule#edge#0#3 g_299 molecule#node#0#5 molecule#edge#0#3 </graph> |
CCN[C@@H]1N=C(S)N[C]2[C@H]1NC[N]2 | <graph> g_461 molecule#node#0#5 molecule#edge#0 g_462 molecule#node#0#5 molecule#edge#0#0 g_461 molecule#node#0#5 molecule#edge#0#0 g_463 molecule#node#0#6 molecule#edge#0#0 g_464 molecule#node#0#5 molecule#edge#0#0 g_465 molecule#node#0#6 molecule#edge#0#0 g_466 molecule#node#0#5 molecule#edge#0#1 g_467 molecule#node#0#15 molecule#edge#0#0 g_466 molecule#node#0#5 molecule#edge#0#0 g_468 molecule#node#0#6 molecule#edge#0#0 g_469 molecule#node#0#5 molecule#edge#0#0 g_470 molecule#node#0#5 molecule#edge#0#0 g_469 molecule#node#0#5 molecule#edge#0#0 g_471 molecule#node#0#6 molecule#edge#0#0 g_472 molecule#node#0#5 molecule#edge#0#0 g_473 molecule#node#0#6 molecule#edge#0#0 g_470 molecule#node#0#5 molecule#edge#0#0 g_464 molecule#node#0#5 molecule#edge#0#0 </graph> |
C=CCOC[C@H]1CO[C@@H](O1)[C@@H]1CCC=CC1 | <graph> g_444 molecule#node#0#5 molecule#edge#0 g_445 molecule#node#0#5 molecule#edge#0#0 g_446 molecule#node#0#5 molecule#edge#0#0 g_447 molecule#node#0#5 molecule#edge#0#0 g_448 molecule#node#0#5 molecule#edge#0#0 g_449 molecule#node#0#7 molecule#edge#0#0 g_450 molecule#node#0#5 molecule#edge#0#0 g_451 molecule#node#0#5 molecule#edge#0#0 g_452 molecule#node#0#5 molecule#edge#0#0 g_453 molecule#node#0#7 molecule#edge#0#0 g_454 molecule#node#0#5 molecule#edge#0#0 g_455 molecule#node#0#5 molecule#edge#0#0 g_456 molecule#node#0#5 molecule#edge#0#1 g_455 molecule#node#0#5 molecule#edge#0#1 g_454 molecule#node#0#5 molecule#edge#0#0 g_453 molecule#node#0#7 molecule#edge#0#0 g_452 molecule#node#0#5 molecule#edge#0#0 g_451 molecule#node#0#5 molecule#edge#0#0 g_457 molecule#node#0#7 molecule#edge#0#0 g_448 molecule#node#0#5 molecule#edge#0#0 g_447 molecule#node#0#5 molecule#edge#0#0 g_458 molecule#node#0#5 molecule#edge#0#0 g_459 molecule#node#0#5 molecule#edge#0#0 g_444 molecule#node#0#5 molecule#edge#0#1 </graph> |
Cn1ccnc1CNC1CCCCCCC1 | <graph> g_236 molecule#node#0#5 molecule#edge#0 g_237 molecule#node#0#6 molecule#edge#0#0 g_238 molecule#node#0#5 molecule#edge#0#3 g_239 molecule#node#0#5 molecule#edge#0#3 g_240 molecule#node#0#6 molecule#edge#0#3 g_241 molecule#node#0#5 molecule#edge#0#3 g_242 molecule#node#0#5 molecule#edge#0#0 g_243 molecule#node#0#6 molecule#edge#0#0 g_244 molecule#node#0#5 molecule#edge#0#0 g_245 molecule#node#0#5 molecule#edge#0#0 g_246 molecule#node#0#5 molecule#edge#0#0 g_247 molecule#node#0#5 molecule#edge#0#0 g_248 molecule#node#0#5 molecule#edge#0#0 g_249 molecule#node#0#5 molecule#edge#0#0 g_250 molecule#node#0#5 molecule#edge#0#0 g_251 molecule#node#0#5 molecule#edge#0#0 g_244 molecule#node#0#5 molecule#edge#0#0 g_243 molecule#node#0#6 molecule#edge#0#0 g_242 molecule#node#0#5 molecule#edge#0#0 g_241 molecule#node#0#5 molecule#edge#0#0 g_237 molecule#node#0#6 molecule#edge#0#3 </graph> |
C1CC[C@H](CS1)C1CC1 | <graph> g_482 molecule#node#0#5 molecule#edge#0 g_483 molecule#node#0#5 molecule#edge#0#0 g_484 molecule#node#0#5 molecule#edge#0#0 g_485 molecule#node#0#5 molecule#edge#0#0 g_486 molecule#node#0#5 molecule#edge#0#0 g_487 molecule#node#0#5 molecule#edge#0#0 g_488 molecule#node#0#5 molecule#edge#0#0 g_486 molecule#node#0#5 molecule#edge#0#0 g_485 molecule#node#0#5 molecule#edge#0#0 g_489 molecule#node#0#5 molecule#edge#0#0 g_490 molecule#node#0#15 molecule#edge#0#0 g_482 molecule#node#0#5 molecule#edge#0#0 </graph> |
COC[C@@H]([N]C1=C[CH]NC(=C1)C(=O)O)CC | <graph> g_242 molecule#node#0#5 molecule#edge#0 g_243 molecule#node#0#5 molecule#edge#0#0 g_244 molecule#node#0#5 molecule#edge#0#1 g_245 molecule#node#0#6 molecule#edge#0#0 g_246 molecule#node#0#5 molecule#edge#0#0 g_247 molecule#node#0#5 molecule#edge#0#0 g_248 molecule#node#0#7 molecule#edge#0#0 g_249 molecule#node#0#5 molecule#edge#0#0 g_248 molecule#node#0#7 molecule#edge#0#0 g_247 molecule#node#0#5 molecule#edge#0#0 g_246 molecule#node#0#5 molecule#edge#0#0 g_250 molecule#node#0#5 molecule#edge#0#0 g_251 molecule#node#0#5 molecule#edge#0#0 g_250 molecule#node#0#5 molecule#edge#0#0 g_246 molecule#node#0#5 molecule#edge#0#0 g_245 molecule#node#0#6 molecule#edge#0#0 g_244 molecule#node#0#5 molecule#edge#0#0 g_252 molecule#node#0#5 molecule#edge#0#0 g_253 molecule#node#0#5 molecule#edge#0#1 g_254 molecule#node#0#5 molecule#edge#0#0 g_255 molecule#node#0#7 molecule#edge#0#1 g_254 molecule#node#0#5 molecule#edge#0#1 g_256 molecule#node#0#7 molecule#edge#0#0 g_254 molecule#node#0#5 molecule#edge#0#0 g_253 molecule#node#0#5 molecule#edge#0#0 g_257 molecule#node#0#6 molecule#edge#0#0 g_242 molecule#node#0#5 molecule#edge#0#0 </graph> |
[CH]CCCCCCC[C@@]1(C)CO1 | <graph> g_61 molecule#node#0#5 molecule#edge#0 g_62 molecule#node#0#5 molecule#edge#0#0 g_63 molecule#node#0#5 molecule#edge#0#0 g_64 molecule#node#0#5 molecule#edge#0#0 g_63 molecule#node#0#5 molecule#edge#0#0 g_62 molecule#node#0#5 molecule#edge#0#0 g_61 molecule#node#0#5 molecule#edge#0#0 g_65 molecule#node#0#5 molecule#edge#0#0 g_66 molecule#node#0#5 molecule#edge#0#0 g_67 molecule#node#0#5 molecule#edge#0#0 g_68 molecule#node#0#5 molecule#edge#0#0 g_69 molecule#node#0#5 molecule#edge#0#0 g_70 molecule#node#0#5 molecule#edge#0#0 g_69 molecule#node#0#5 molecule#edge#0#0 g_71 molecule#node#0#5 molecule#edge#0#0 g_72 molecule#node#0#7 molecule#edge#0#0 g_69 molecule#node#0#5 molecule#edge#0#0 </graph> |
CCCO[S@@](Cl)[O] | <graph> g_239 molecule#node#0#5 molecule#edge#0 g_240 molecule#node#0#5 molecule#edge#0#0 g_239 molecule#node#0#5 molecule#edge#0#0 g_241 molecule#node#0#5 molecule#edge#0#0 g_242 molecule#node#0#7 molecule#edge#0#0 g_243 molecule#node#0#15 molecule#edge#0#0 g_244 molecule#node#0#16 molecule#edge#0#0 g_243 molecule#node#0#15 molecule#edge#0#0 g_245 molecule#node#0#7 molecule#edge#0#0 </graph> |
OCC[C@H]1CCCCN1c1ccc(cc1C)N | <graph> g_183 molecule#node#0#6 molecule#edge#0 g_184 molecule#node#0#5 molecule#edge#0#0 g_185 molecule#node#0#5 molecule#edge#0#0 g_186 molecule#node#0#5 molecule#edge#0#0 g_187 molecule#node#0#7 molecule#edge#0#0 g_186 molecule#node#0#5 molecule#edge#0#0 g_185 molecule#node#0#5 molecule#edge#0#0 g_184 molecule#node#0#5 molecule#edge#0#0 g_188 molecule#node#0#5 molecule#edge#0#0 g_189 molecule#node#0#5 molecule#edge#0#0 g_190 molecule#node#0#5 molecule#edge#0#0 g_191 molecule#node#0#5 molecule#edge#0#0 g_183 molecule#node#0#6 molecule#edge#0#0 g_192 molecule#node#0#5 molecule#edge#0#0 g_193 molecule#node#0#5 molecule#edge#0#3 g_194 molecule#node#0#5 molecule#edge#0#3 g_195 molecule#node#0#5 molecule#edge#0#3 g_196 molecule#node#0#6 molecule#edge#0#0 g_195 molecule#node#0#5 molecule#edge#0#0 g_197 molecule#node#0#5 molecule#edge#0#3 g_198 molecule#node#0#5 molecule#edge#0#3 g_199 molecule#node#0#5 molecule#edge#0#0 g_198 molecule#node#0#5 molecule#edge#0#0 g_192 molecule#node#0#5 molecule#edge#0#3 </graph> |
CCC[C@@H](Cn1ccnc1c1ccccc1)O | <graph> g_478 molecule#node#0#5 molecule#edge#0 g_479 molecule#node#0#5 molecule#edge#0#0 g_480 molecule#node#0#6 molecule#edge#0#3 g_481 molecule#node#0#5 molecule#edge#0#0 g_482 molecule#node#0#5 molecule#edge#0#0 g_483 molecule#node#0#5 molecule#edge#0#0 g_484 molecule#node#0#5 molecule#edge#0#0 g_485 molecule#node#0#5 molecule#edge#0#0 g_484 molecule#node#0#5 molecule#edge#0#0 g_483 molecule#node#0#5 molecule#edge#0#0 g_482 molecule#node#0#5 molecule#edge#0#0 g_486 molecule#node#0#7 molecule#edge#0#0 g_482 molecule#node#0#5 molecule#edge#0#0 g_481 molecule#node#0#5 molecule#edge#0#0 g_480 molecule#node#0#6 molecule#edge#0#0 g_487 molecule#node#0#5 molecule#edge#0#3 g_488 molecule#node#0#5 molecule#edge#0#3 g_489 molecule#node#0#6 molecule#edge#0#3 g_479 molecule#node#0#5 molecule#edge#0#3 g_478 molecule#node#0#5 molecule#edge#0#0 g_490 molecule#node#0#5 molecule#edge#0#3 g_491 molecule#node#0#5 molecule#edge#0#3 g_492 molecule#node#0#5 molecule#edge#0#3 g_493 molecule#node#0#5 molecule#edge#0#3 g_494 molecule#node#0#5 molecule#edge#0#3 g_478 molecule#node#0#5 molecule#edge#0#3 </graph> |
Sc1nnc(o1)c1cocc1 | <graph> g_479 molecule#node#0#5 molecule#edge#0 g_480 molecule#node#0#5 molecule#edge#0#0 g_481 molecule#node#0#6 molecule#edge#0#3 g_482 molecule#node#0#6 molecule#edge#0#3 g_483 molecule#node#0#5 molecule#edge#0#3 g_484 molecule#node#0#15 molecule#edge#0#0 g_483 molecule#node#0#5 molecule#edge#0#0 g_485 molecule#node#0#7 molecule#edge#0#3 g_480 molecule#node#0#5 molecule#edge#0#3 g_479 molecule#node#0#5 molecule#edge#0#0 g_486 molecule#node#0#5 molecule#edge#0#3 g_487 molecule#node#0#7 molecule#edge#0#3 g_488 molecule#node#0#5 molecule#edge#0#3 g_489 molecule#node#0#5 molecule#edge#0#3 g_479 molecule#node#0#5 molecule#edge#0#3 </graph> |
Brc1cc(C)c2c(n1)ccc(c2)N(=O)=O | <graph> g_395 molecule#node#0#5 molecule#edge#0 g_396 molecule#node#0#5 molecule#edge#0#3 g_397 molecule#node#0#5 molecule#edge#0#3 g_398 molecule#node#0#5 molecule#edge#0#3 g_399 molecule#node#0#5 molecule#edge#0#3 g_400 molecule#node#0#5 molecule#edge#0#3 g_401 molecule#node#0#5 molecule#edge#0#0 g_400 molecule#node#0#5 molecule#edge#0#0 g_402 molecule#node#0#5 molecule#edge#0#3 g_403 molecule#node#0#5 molecule#edge#0#3 g_404 molecule#node#0#34 molecule#edge#0#0 g_403 molecule#node#0#5 molecule#edge#0#0 g_405 molecule#node#0#6 molecule#edge#0#3 g_398 molecule#node#0#5 molecule#edge#0#3 g_399 molecule#node#0#5 molecule#edge#0#3 g_406 molecule#node#0#5 molecule#edge#0#3 g_395 molecule#node#0#5 molecule#edge#0#3 g_407 molecule#node#0#6 molecule#edge#0#0 g_408 molecule#node#0#7 molecule#edge#0#0 g_407 molecule#node#0#6 molecule#edge#0#0 g_409 molecule#node#0#7 molecule#edge#0#1 </graph> |
C#Cc1ccccc1CC | <graph> g_57 molecule#node#0#5 molecule#edge#0 g_58 molecule#node#0#5 molecule#edge#0#2 g_59 molecule#node#0#5 molecule#edge#0#0 g_60 molecule#node#0#5 molecule#edge#0#3 g_61 molecule#node#0#5 molecule#edge#0#3 g_62 molecule#node#0#5 molecule#edge#0#3 g_63 molecule#node#0#5 molecule#edge#0#3 g_64 molecule#node#0#5 molecule#edge#0#3 g_65 molecule#node#0#5 molecule#edge#0#0 g_66 molecule#node#0#5 molecule#edge#0#0 g_65 molecule#node#0#5 molecule#edge#0#0 g_64 molecule#node#0#5 molecule#edge#0#0 g_59 molecule#node#0#5 molecule#edge#0#3 </graph> |
OCC1(CCCCC1)C1=NC(CO1)(C)C | <graph> g_42 molecule#node#0#5 molecule#edge#0 g_43 molecule#node#0#5 molecule#edge#0#0 g_44 molecule#node#0#5 molecule#edge#0#0 g_45 molecule#node#0#7 molecule#edge#0#0 g_44 molecule#node#0#5 molecule#edge#0#0 g_43 molecule#node#0#5 molecule#edge#0#0 g_46 molecule#node#0#5 molecule#edge#0#0 g_47 molecule#node#0#6 molecule#edge#0#1 g_48 molecule#node#0#5 molecule#edge#0#0 g_49 molecule#node#0#5 molecule#edge#0#0 g_48 molecule#node#0#5 molecule#edge#0#0 g_50 molecule#node#0#5 molecule#edge#0#0 g_48 molecule#node#0#5 molecule#edge#0#0 g_51 molecule#node#0#5 molecule#edge#0#0 g_52 molecule#node#0#7 molecule#edge#0#0 g_46 molecule#node#0#5 molecule#edge#0#0 g_43 molecule#node#0#5 molecule#edge#0#0 g_53 molecule#node#0#5 molecule#edge#0#0 g_54 molecule#node#0#5 molecule#edge#0#0 g_55 molecule#node#0#5 molecule#edge#0#0 g_56 molecule#node#0#5 molecule#edge#0#0 g_42 molecule#node#0#5 molecule#edge#0#0 </graph> |
CN([C@H](CN[C@@H]1CCCc2c1cccc2)C)C | <graph> g_447 molecule#node#0#5 molecule#edge#0 g_448 molecule#node#0#6 molecule#edge#0#0 g_449 molecule#node#0#5 molecule#edge#0#0 g_448 molecule#node#0#6 molecule#edge#0#0 g_450 molecule#node#0#5 molecule#edge#0#0 g_451 molecule#node#0#5 molecule#edge#0#0 g_452 molecule#node#0#6 molecule#edge#0#0 g_453 molecule#node#0#5 molecule#edge#0#0 g_454 molecule#node#0#5 molecule#edge#0#0 g_455 molecule#node#0#5 molecule#edge#0#0 g_456 molecule#node#0#5 molecule#edge#0#0 g_457 molecule#node#0#5 molecule#edge#0#0 g_458 molecule#node#0#5 molecule#edge#0#3 g_457 molecule#node#0#5 molecule#edge#0#3 g_459 molecule#node#0#5 molecule#edge#0#3 g_460 molecule#node#0#5 molecule#edge#0#3 g_461 molecule#node#0#5 molecule#edge#0#3 g_462 molecule#node#0#5 molecule#edge#0#3 g_458 molecule#node#0#5 molecule#edge#0#3 g_453 molecule#node#0#5 molecule#edge#0#0 g_452 molecule#node#0#6 molecule#edge#0#0 g_451 molecule#node#0#5 molecule#edge#0#0 g_450 molecule#node#0#5 molecule#edge#0#0 g_463 molecule#node#0#5 molecule#edge#0#0 </graph> |
OC[C@H]1CC=CC[C@H]1C | <graph> g_394 molecule#node#0#5 molecule#edge#0 g_395 molecule#node#0#5 molecule#edge#0#0 g_396 molecule#node#0#5 molecule#edge#0#0 g_397 molecule#node#0#7 molecule#edge#0#0 g_396 molecule#node#0#5 molecule#edge#0#0 g_395 molecule#node#0#5 molecule#edge#0#0 g_398 molecule#node#0#5 molecule#edge#0#0 g_399 molecule#node#0#5 molecule#edge#0#0 g_400 molecule#node#0#5 molecule#edge#0#1 g_401 molecule#node#0#5 molecule#edge#0#0 g_394 molecule#node#0#5 molecule#edge#0#0 g_402 molecule#node#0#5 molecule#edge#0#0 </graph> |
NC(=N)c1ccncc1C | <graph> g_241 molecule#node#0#5 molecule#edge#0 g_242 molecule#node#0#5 molecule#edge#0#3 g_243 molecule#node#0#5 molecule#edge#0#0 g_244 molecule#node#0#6 molecule#edge#0#0 g_243 molecule#node#0#5 molecule#edge#0#0 g_245 molecule#node#0#6 molecule#edge#0#1 g_243 molecule#node#0#5 molecule#edge#0#1 g_242 molecule#node#0#5 molecule#edge#0#0 g_246 molecule#node#0#5 molecule#edge#0#3 g_247 molecule#node#0#5 molecule#edge#0#0 g_246 molecule#node#0#5 molecule#edge#0#0 g_248 molecule#node#0#5 molecule#edge#0#3 g_249 molecule#node#0#6 molecule#edge#0#3 g_250 molecule#node#0#5 molecule#edge#0#3 g_241 molecule#node#0#5 molecule#edge#0#3 </graph> |
COc1cc(C)ccc1/N=C(\CC1CNC1)/O | <graph> g_354 molecule#node#0#5 molecule#edge#0 g_355 molecule#node#0#5 molecule#edge#0#3 g_356 molecule#node#0#5 molecule#edge#0#0 g_355 molecule#node#0#5 molecule#edge#0#0 g_357 molecule#node#0#5 molecule#edge#0#3 g_358 molecule#node#0#5 molecule#edge#0#3 g_359 molecule#node#0#7 molecule#edge#0#0 g_360 molecule#node#0#5 molecule#edge#0#0 g_359 molecule#node#0#7 molecule#edge#0#0 g_358 molecule#node#0#5 molecule#edge#0#0 g_361 molecule#node#0#5 molecule#edge#0#3 g_362 molecule#node#0#6 molecule#edge#0#0 g_363 molecule#node#0#5 molecule#edge#0#1 g_364 molecule#node#0#5 molecule#edge#0#0 g_365 molecule#node#0#5 molecule#edge#0#0 g_366 molecule#node#0#5 molecule#edge#0#0 g_367 molecule#node#0#6 molecule#edge#0#0 g_368 molecule#node#0#5 molecule#edge#0#0 g_365 molecule#node#0#5 molecule#edge#0#0 g_364 molecule#node#0#5 molecule#edge#0#0 g_363 molecule#node#0#5 molecule#edge#0#0 g_369 molecule#node#0#7 molecule#edge#0#0 g_363 molecule#node#0#5 molecule#edge#0#0 g_362 molecule#node#0#6 molecule#edge#0#1 g_361 molecule#node#0#5 molecule#edge#0#0 g_370 molecule#node#0#5 molecule#edge#0#3 g_354 molecule#node#0#5 molecule#edge#0#3 </graph> |
Cc1ccc(cn1)c1nccn1C | <graph> g_0 molecule#node#0#5 molecule#edge#0 g_1 molecule#node#0#5 molecule#edge#0#0 g_0 molecule#node#0#5 molecule#edge#0#0 g_2 molecule#node#0#5 molecule#edge#0#3 g_3 molecule#node#0#5 molecule#edge#0#3 g_4 molecule#node#0#5 molecule#edge#0#3 g_5 molecule#node#0#5 molecule#edge#0#0 g_6 molecule#node#0#6 molecule#edge#0#3 g_7 molecule#node#0#5 molecule#edge#0#3 g_8 molecule#node#0#5 molecule#edge#0#3 g_9 molecule#node#0#6 molecule#edge#0#3 g_10 molecule#node#0#5 molecule#edge#0#0 g_9 molecule#node#0#6 molecule#edge#0#0 g_5 molecule#node#0#5 molecule#edge#0#3 g_4 molecule#node#0#5 molecule#edge#0#0 g_11 molecule#node#0#5 molecule#edge#0#3 g_12 molecule#node#0#6 molecule#edge#0#3 g_0 molecule#node#0#5 molecule#edge#0#3 </graph> |
CCn1c(nc2c1cc(F)c(c2)F)[C@H](N)C | <graph> g_139 molecule#node#0#5 molecule#edge#0 g_140 molecule#node#0#5 molecule#edge#0#0 g_139 molecule#node#0#5 molecule#edge#0#0 g_141 molecule#node#0#6 molecule#edge#0#0 g_142 molecule#node#0#5 molecule#edge#0#3 g_143 molecule#node#0#5 molecule#edge#0#0 g_144 molecule#node#0#6 molecule#edge#0#0 g_143 molecule#node#0#5 molecule#edge#0#0 g_145 molecule#node#0#5 molecule#edge#0#0 g_143 molecule#node#0#5 molecule#edge#0#0 g_142 molecule#node#0#5 molecule#edge#0#0 g_146 molecule#node#0#6 molecule#edge#0#3 g_147 molecule#node#0#5 molecule#edge#0#3 g_148 molecule#node#0#5 molecule#edge#0#3 g_147 molecule#node#0#5 molecule#edge#0#3 g_149 molecule#node#0#5 molecule#edge#0#3 g_150 molecule#node#0#5 molecule#edge#0#3 g_151 molecule#node#0#8 molecule#edge#0#0 g_150 molecule#node#0#5 molecule#edge#0#0 g_152 molecule#node#0#5 molecule#edge#0#3 g_153 molecule#node#0#8 molecule#edge#0#0 g_152 molecule#node#0#5 molecule#edge#0#0 g_154 molecule#node#0#5 molecule#edge#0#3 g_148 molecule#node#0#5 molecule#edge#0#3 g_141 molecule#node#0#6 molecule#edge#0#3 </graph> |
CCc1ccc(cc1)C(Cl)(Cl)Cl | <graph> g_267 molecule#node#0#5 molecule#edge#0 g_268 molecule#node#0#5 molecule#edge#0#3 g_269 molecule#node#0#5 molecule#edge#0#3 g_270 molecule#node#0#5 molecule#edge#0#3 g_271 molecule#node#0#5 molecule#edge#0#0 g_272 molecule#node#0#5 molecule#edge#0#0 g_271 molecule#node#0#5 molecule#edge#0#0 g_270 molecule#node#0#5 molecule#edge#0#0 g_273 molecule#node#0#5 molecule#edge#0#3 g_274 molecule#node#0#5 molecule#edge#0#3 g_267 molecule#node#0#5 molecule#edge#0#3 g_275 molecule#node#0#5 molecule#edge#0#0 g_276 molecule#node#0#16 molecule#edge#0#0 g_275 molecule#node#0#5 molecule#edge#0#0 g_277 molecule#node#0#16 molecule#edge#0#0 g_275 molecule#node#0#5 molecule#edge#0#0 g_278 molecule#node#0#16 molecule#edge#0#0 </graph> |
CCc1ccc(cc1)[C@@H](CN1CCC[C@H]1C)N | <graph> g_344 molecule#node#0#5 molecule#edge#0 g_345 molecule#node#0#5 molecule#edge#0#3 g_346 molecule#node#0#5 molecule#edge#0#0 g_347 molecule#node#0#5 molecule#edge#0#0 g_346 molecule#node#0#5 molecule#edge#0#0 g_345 molecule#node#0#5 molecule#edge#0#0 g_348 molecule#node#0#5 molecule#edge#0#3 g_349 molecule#node#0#5 molecule#edge#0#3 g_350 molecule#node#0#5 molecule#edge#0#3 g_351 molecule#node#0#5 molecule#edge#0#0 g_352 molecule#node#0#5 molecule#edge#0#0 g_353 molecule#node#0#6 molecule#edge#0#0 g_354 molecule#node#0#5 molecule#edge#0#0 g_355 molecule#node#0#5 molecule#edge#0#0 g_356 molecule#node#0#5 molecule#edge#0#0 g_357 molecule#node#0#5 molecule#edge#0#0 g_358 molecule#node#0#5 molecule#edge#0#0 g_357 molecule#node#0#5 molecule#edge#0#0 g_353 molecule#node#0#6 molecule#edge#0#0 g_352 molecule#node#0#5 molecule#edge#0#0 g_351 molecule#node#0#5 molecule#edge#0#0 g_359 molecule#node#0#6 molecule#edge#0#0 g_351 molecule#node#0#5 molecule#edge#0#0 g_350 molecule#node#0#5 molecule#edge#0#0 g_360 molecule#node#0#5 molecule#edge#0#3 g_344 molecule#node#0#5 molecule#edge#0#3 </graph> |
CC(=O)CC[C@@H]1CCN(C1=O)CC(=O)C | <graph> g_85 molecule#node#0#5 molecule#edge#0 g_86 molecule#node#0#5 molecule#edge#0#0 g_87 molecule#node#0#5 molecule#edge#0#0 g_88 molecule#node#0#5 molecule#edge#0#0 g_89 molecule#node#0#5 molecule#edge#0#0 g_90 molecule#node#0#5 molecule#edge#0#0 g_91 molecule#node#0#5 molecule#edge#0#0 g_90 molecule#node#0#5 molecule#edge#0#0 g_92 molecule#node#0#7 molecule#edge#0#1 g_90 molecule#node#0#5 molecule#edge#0#1 g_89 molecule#node#0#5 molecule#edge#0#0 g_88 molecule#node#0#5 molecule#edge#0#0 g_87 molecule#node#0#5 molecule#edge#0#0 g_93 molecule#node#0#5 molecule#edge#0#0 g_94 molecule#node#0#7 molecule#edge#0#1 g_93 molecule#node#0#5 molecule#edge#0#1 g_95 molecule#node#0#6 molecule#edge#0#0 g_96 molecule#node#0#5 molecule#edge#0#0 g_97 molecule#node#0#5 molecule#edge#0#0 g_98 molecule#node#0#7 molecule#edge#0#1 g_97 molecule#node#0#5 molecule#edge#0#1 g_99 molecule#node#0#5 molecule#edge#0#0 g_97 molecule#node#0#5 molecule#edge#0#0 g_96 molecule#node#0#5 molecule#edge#0#0 g_95 molecule#node#0#6 molecule#edge#0#0 g_85 molecule#node#0#5 molecule#edge#0#0 </graph> |
c1ccc(cc1)O[C@@H](c1ccccc1)[C@H]1OC1 | <graph> g_20 molecule#node#0#5 molecule#edge#0 g_21 molecule#node#0#5 molecule#edge#0#3 g_22 molecule#node#0#5 molecule#edge#0#3 g_23 molecule#node#0#5 molecule#edge#0#3 g_24 molecule#node#0#5 molecule#edge#0#0 g_25 molecule#node#0#7 molecule#edge#0#0 g_26 molecule#node#0#5 molecule#edge#0#0 g_27 molecule#node#0#5 molecule#edge#0#3 g_28 molecule#node#0#5 molecule#edge#0#3 g_29 molecule#node#0#5 molecule#edge#0#3 g_30 molecule#node#0#5 molecule#edge#0#3 g_31 molecule#node#0#5 molecule#edge#0#3 g_26 molecule#node#0#5 molecule#edge#0#3 g_25 molecule#node#0#7 molecule#edge#0#0 g_24 molecule#node#0#5 molecule#edge#0#0 g_32 molecule#node#0#5 molecule#edge#0#0 g_33 molecule#node#0#7 molecule#edge#0#0 g_34 molecule#node#0#5 molecule#edge#0#0 g_32 molecule#node#0#5 molecule#edge#0#0 g_24 molecule#node#0#5 molecule#edge#0#0 g_23 molecule#node#0#5 molecule#edge#0#0 g_35 molecule#node#0#5 molecule#edge#0#3 g_36 molecule#node#0#5 molecule#edge#0#3 g_20 molecule#node#0#5 molecule#edge#0#3 </graph> |
O=Cc1cccc(c1)OCOC1CCCC1 | <graph> g_46 molecule#node#0#7 molecule#edge#0 g_47 molecule#node#0#5 molecule#edge#0#1 g_48 molecule#node#0#5 molecule#edge#0#0 g_49 molecule#node#0#5 molecule#edge#0#3 g_50 molecule#node#0#5 molecule#edge#0#3 g_51 molecule#node#0#5 molecule#edge#0#3 g_52 molecule#node#0#5 molecule#edge#0#3 g_53 molecule#node#0#7 molecule#edge#0#0 g_54 molecule#node#0#5 molecule#edge#0#0 g_55 molecule#node#0#7 molecule#edge#0#0 g_56 molecule#node#0#5 molecule#edge#0#0 g_57 molecule#node#0#5 molecule#edge#0#0 g_58 molecule#node#0#5 molecule#edge#0#0 g_59 molecule#node#0#5 molecule#edge#0#0 g_60 molecule#node#0#5 molecule#edge#0#0 g_56 molecule#node#0#5 molecule#edge#0#0 g_55 molecule#node#0#7 molecule#edge#0#0 g_54 molecule#node#0#5 molecule#edge#0#0 g_53 molecule#node#0#7 molecule#edge#0#0 g_52 molecule#node#0#5 molecule#edge#0#0 g_61 molecule#node#0#5 molecule#edge#0#3 g_48 molecule#node#0#5 molecule#edge#0#3 </graph> |
Fc1ccc(c(c1)Cl)[C@@]1(F)CNCC1 | <graph> g_313 molecule#node#0#8 molecule#edge#0 g_314 molecule#node#0#5 molecule#edge#0#0 g_315 molecule#node#0#5 molecule#edge#0#0 g_316 molecule#node#0#5 molecule#edge#0#3 g_317 molecule#node#0#5 molecule#edge#0#3 g_318 molecule#node#0#5 molecule#edge#0#3 g_319 molecule#node#0#8 molecule#edge#0#0 g_318 molecule#node#0#5 molecule#edge#0#0 g_320 molecule#node#0#5 molecule#edge#0#3 g_321 molecule#node#0#5 molecule#edge#0#3 g_322 molecule#node#0#16 molecule#edge#0#0 g_321 molecule#node#0#5 molecule#edge#0#0 g_315 molecule#node#0#5 molecule#edge#0#3 g_314 molecule#node#0#5 molecule#edge#0#0 g_323 molecule#node#0#5 molecule#edge#0#0 g_324 molecule#node#0#6 molecule#edge#0#0 g_325 molecule#node#0#5 molecule#edge#0#0 g_326 molecule#node#0#5 molecule#edge#0#0 g_314 molecule#node#0#5 molecule#edge#0#0 </graph> |
C/N=C(\[C@@H]1NCC[C@H](C1)c1ccnc(c1)C)/O | <graph> g_11 molecule#node#0#5 molecule#edge#0 g_12 molecule#node#0#5 molecule#edge#0#0 g_13 molecule#node#0#5 molecule#edge#0#0 g_14 molecule#node#0#6 molecule#edge#0#0 g_15 molecule#node#0#5 molecule#edge#0#0 g_16 molecule#node#0#5 molecule#edge#0#0 g_17 molecule#node#0#6 molecule#edge#0#1 g_18 molecule#node#0#5 molecule#edge#0#0 g_17 molecule#node#0#6 molecule#edge#0#0 g_16 molecule#node#0#5 molecule#edge#0#1 g_19 molecule#node#0#7 molecule#edge#0#0 g_16 molecule#node#0#5 molecule#edge#0#0 g_15 molecule#node#0#5 molecule#edge#0#0 g_20 molecule#node#0#5 molecule#edge#0#0 g_11 molecule#node#0#5 molecule#edge#0#0 g_21 molecule#node#0#5 molecule#edge#0#0 g_22 molecule#node#0#5 molecule#edge#0#3 g_23 molecule#node#0#5 molecule#edge#0#3 g_24 molecule#node#0#6 molecule#edge#0#3 g_25 molecule#node#0#5 molecule#edge#0#3 g_26 molecule#node#0#5 molecule#edge#0#0 g_25 molecule#node#0#5 molecule#edge#0#0 g_27 molecule#node#0#5 molecule#edge#0#3 g_21 molecule#node#0#5 molecule#edge#0#3 </graph> |
CCOC(=O)[C@@H]([C@@H]1CCC(=O)C1)N(=O)=O | <graph> g_450 molecule#node#0#7 molecule#edge#0 g_451 molecule#node#0#6 molecule#edge#0#0 g_452 molecule#node#0#5 molecule#edge#0#0 g_453 molecule#node#0#5 molecule#edge#0#0 g_454 molecule#node#0#7 molecule#edge#0#0 g_455 molecule#node#0#5 molecule#edge#0#0 g_456 molecule#node#0#5 molecule#edge#0#0 g_455 molecule#node#0#5 molecule#edge#0#0 g_454 molecule#node#0#7 molecule#edge#0#0 g_453 molecule#node#0#5 molecule#edge#0#0 g_457 molecule#node#0#7 molecule#edge#0#1 g_453 molecule#node#0#5 molecule#edge#0#1 g_452 molecule#node#0#5 molecule#edge#0#0 g_458 molecule#node#0#5 molecule#edge#0#0 g_459 molecule#node#0#5 molecule#edge#0#0 g_460 molecule#node#0#5 molecule#edge#0#0 g_461 molecule#node#0#5 molecule#edge#0#0 g_462 molecule#node#0#7 molecule#edge#0#1 g_461 molecule#node#0#5 molecule#edge#0#1 g_463 molecule#node#0#5 molecule#edge#0#0 g_458 molecule#node#0#5 molecule#edge#0#0 g_452 molecule#node#0#5 molecule#edge#0#0 g_451 molecule#node#0#6 molecule#edge#0#0 g_464 molecule#node#0#7 molecule#edge#0#1 </graph> |
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