smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
CCc1ccc(C(=O)c2cccc(OC)c2)s1 | 9,300 |
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=Cc1c(C)nn2c1nc(Sc1nc3ccccc3s1)c1ccccc12 | 9,301 |
CCOc1ccc(OC)c(C(=O)Cl)c1OC(F)F | 9,302 |
CCC(=O)NCCS(=O)(=O)c1ccc(OC)c(OC)c1 | 9,303 |
Cc1conc1NC(=O)[C@H]1CCC(=O)N(C2CC2)[C@@H]1c1ccnn1C | 9,304 |
N#Cc1ccc(N2CCC(C(O)c3ncc[nH]3)CC2)cc1Br | 9,305 |
CC(c1nnnn1C1CCCCC1)N1CCOC2(CCOC2)C1 | 9,306 |
CNC(c1ccn(Cc2nc(C)no2)c1)C(C)C | 9,307 |
O=C(O)CCN(Cc1cccnc1)C(=O)c1cc(=O)[nH]c2ccccc12 | 9,308 |
Cc1ccc(/C=N/NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2C)s1 | 9,309 |
COc1ccc(N)c(SCC(C)(C)O)c1 | 9,310 |
N#Cc1cccc2c1CCN2C(=O)CCNC(=O)N1CCc2ccccc2C1 | 9,311 |
CC(C)N(CCCNC(=O)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)C1CCCCC1 | 9,312 |
COC(=O)CCCS(=O)C(c1ccccc1)c1ccccc1 | 9,313 |
CC(C)CCC(=O)NCC1(CN)CCCC1 | 9,314 |
CCCCc1cc(=O)oc2cc(OCC(=O)N[C@H](C(=O)O)[C@@H](C)CC)ccc12 | 9,315 |
CCC(N)c1cn(Cc2cc(C#N)ccc2Br)nn1 | 9,316 |
Cc1nc(Nc2ccccc2)cc(C(=O)N(Cc2ccccc2)C(C)C)n1 | 9,317 |
CCn1cccc1CNc1cc(Br)ccc1OC | 9,318 |
CCOc1cc(S(N)(=O)=O)c(OC)cc1CC | 9,319 |
CCCn1ncnc1CSc1nc(C)cc(N)n1 | 9,320 |
Cc1cocc1C(O)c1ccc(Br)o1 | 9,321 |
COc1cccc(NC(=O)N2CCC(NC(=O)c3ccc4cc[nH]c4c3)CC2)c1 | 9,322 |
Cn1c(/C=C(/OC(=O)c2ccc(F)cc2)c2ccc(F)cc2)nc2ccccc21 | 9,323 |
C=CCn1c(SCC(=O)N(C)C)nc2sc3c(c2c1=O)CCC(C)C3 | 9,324 |
Cc1ccccc1C1(CNC(=O)N[C@@H]2CCOc3c(C)cccc32)CCOCC1 | 9,325 |
CCN(CC1CCCO1)C(=O)c1coc(CN2CCOCC2)c1 | 9,326 |
O=C(CNC(=O)c1sc2ccccc2c1Cl)Nc1ccc2c(c1)OCCCO2 | 9,327 |
COc1ccc(CNC(=O)c2ccnc(NCCc3ccccc3F)n2)cc1 | 9,328 |
Cc1cc(N2CCCCCC2CO)nc(Cl)n1 | 9,329 |
Cc1ccc2nc(C)cc(C(=O)N3CCC4(CC3)CC4C(=O)NCCCn3ccnc3)c2c1 | 9,330 |
CN(CCN1CCCC1=O)C(=O)c1ccnc(NC2CCC2)c1 | 9,331 |
Cc1cc(OCC(=O)N(C)C(C)c2ccc(-n3cncn3)cc2)ccc1Cl | 9,332 |
CC1(C)Oc2ccccc2[C@H]2O[C@H]3CCN(CCCC(=O)O)C[C@@H]3C[C@@H]21 | 9,333 |
CS(=O)(=O)[C@@H]1C[C@@]1(C#N)CN1CCN(Cc2ccccc2)CC1 | 9,334 |
CC(CCl)C(=O)Nn1cccc1 | 9,335 |
CCN(CC)S(=O)(=O)c1cc(-c2cc(C(=O)NC3CCCCCC3)n[nH]2)ccc1OC | 9,336 |
CC(=O)N1CCN(Cc2ccccc2N)CC1 | 9,337 |
CC(C)OCC(O)CN[C@H](C)c1ccc(F)cc1 | 9,338 |
O=C1CCCN1c1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cc1 | 9,339 |
Cn1c(Cn2cnc([N+](=O)[O-])n2)nnc1SCC(=O)NC1CCCC1 | 9,340 |
COC(=O)C(C)(C)NC(=O)Nc1cccc(C)c1 | 9,341 |
CC(=O)N1CCCC1C(=O)N1CCC(c2ccnc3cc(C)nn23)CC1 | 9,342 |
CC(NC(=O)c1cccs1)c1nnc(SCCOc2ccc(F)cc2)n1C | 9,343 |
CC(=O)c1ccc(C(=O)NCc2coc(-c3ccc(C)cc3)n2)cc1 | 9,344 |
CCCCCCOC(=O)c1cccc(N2C(=O)C3C4c5ccccc5C(Br)(c5ccccc54)C3C2=O)c1 | 9,345 |
CC(C)Oc1ncccc1NCC1CCOC1 | 9,346 |
CCc1nccn1CCCNCc1cccc2nonc12 | 9,347 |
Cc1csc2nc(CNC(=O)COCC(F)(F)C(F)F)cn12 | 9,348 |
Brc1ccccc1-c1nc2c3c4c(sc3ncn2n1)CCCCC4 | 9,349 |
O=C(O)C=Cc1nnc(COc2ccccc2)o1 | 9,350 |
O=C(c1cccnc1-n1cccn1)N1CCN(Cc2cocn2)CC1 | 9,351 |
CN1CCCC1CCNC(=O)CCc1nncn1C | 9,352 |
CCc1ccc(CN2CCc3c(C(=O)N(C)Cc4ncon4)csc3C2)nc1 | 9,353 |
CCCNCC(=O)Nc1ccc(Br)cc1 | 9,354 |
CCC(CC)(CN)Cc1ncnn1C | 9,355 |
O=C(NC1CCN(C2CC2)C1)C1(c2cccc(Cl)c2)CC1 | 9,356 |
CC1CCCN1c1ccc(Cl)cc1CN | 9,357 |
COC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2nc(C)c(C)c(C)c2C#N)c1C | 9,358 |
CS(=O)(=O)N(CCNC(=O)CCOc1ccccc1)c1c(F)cccc1F | 9,359 |
C=CCSCC(=O)Nc1sc2c(c1C(=O)OCC)CCN(C)C2 | 9,360 |
CC(C)CCOC(=O)Cn1cc(N)cn1 | 9,361 |
NCCc1ccnc(Cc2ccc(Cl)c(Cl)c2)n1 | 9,362 |
Cc1ccn2c(=O)c(C(=O)N[C@@H](C)[C@H]3COC(C)(C)O3)cnc2c1 | 9,363 |
COc1ccc(-c2csc(NC(=O)CSc3ccc(C)cc3)n2)c(OC)c1 | 9,364 |
CCNCCOc1cccc(OC)n1 | 9,365 |
O=C(Nc1cccc(OCc2ccccn2)c1)C1CNCCO1 | 9,366 |
CC(C)OCc1ccc(NC(=O)NCc2cccc(O)c2)cc1 | 9,367 |
CC(C)N(C)C(=O)C1CCN(S(=O)(=O)N2CCCCC2)CC1 | 9,368 |
O=C(Cc1cccc2ccccc12)N1CCN(c2cc3c(nn2)CCCC3)CC1 | 9,369 |
CC1CCN(C(=O)NC2CCN(C3CCCCC3O)CC2)C1 | 9,370 |
CCN(CCOc1ccc(Br)cc1)C(=O)c1csc(CCN)n1 | 9,371 |
COc1cc(CN(C2CC2)S(=O)(=O)c2cccc(C)c2)cc(OC)c1OC | 9,372 |
CC1CN(Cc2nccs2)CC(CCl)O1 | 9,373 |
CCCCn1c(SCc2cccc(F)c2)nc2ccccc2c1=O | 9,374 |
O=C(NCc1ccco1)c1cncc(Nc2ccc(OCc3ccccc3)cc2)c1 | 9,375 |
Cc1cc(-c2cccs2)ccc1N | 9,376 |
COCCNCC(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 | 9,377 |
Cc1cccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3C)c1 | 9,378 |
CC(C)CC1NC(=O)N(CC(=O)NCc2ccc(Cl)cc2Cl)C1=O | 9,379 |
Cc1nc(C2CCCN(C(=O)C(C)(C)CN3CCOCC3)C2)[nH]c1C | 9,380 |
Cc1ccc(O)cc1Nc1ccnc2cc(-c3csc(CN4CCOCC4)n3)c(S(C)(=O)=O)cc12 | 9,381 |
Cc1cc2nc(NC(=O)N3CCC(c4cccnc4)C3)cc(N(C)C)n2n1 | 9,382 |
Cn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)c1ccc(C#N)cc1 | 9,383 |
O=C(O)c1ccc(CC2CC2)cn1 | 9,384 |
COc1ccccc1N1CCN(C(=O)c2ccc(C)o2)CC1 | 9,385 |
Cc1nc2ccccc2n1CCCN1CCC(Cn2ccnc2)CC1 | 9,386 |
O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1n[nH]c(O)n1 | 9,387 |
Cc1cc(O)ccc1CC(=O)Nc1ccc2c(c1)CCC2 | 9,388 |
CCC(C)c1ccccc1NC(=O)c1ccn2cc(C)nc2c1 | 9,389 |
O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccccc1I | 9,390 |
COc1ccc(Cn2ccn(CC(=O)Nc3cccc(C)c3)c(=O)c2=O)cc1 | 9,391 |
CC1CCC(CNC(=O)C2(C(N)=S)CCC2)CC1 | 9,392 |
Fc1ccc(NC(=S)NCCc2cnc[nH]2)c(F)c1 | 9,393 |
C/C=C\C(=O)NCCn1ncc2c(=O)n(Cc3ccccc3C)cnc21 | 9,394 |
COc1ccccc1NC(=O)CS(=O)(=O)CC(=O)Nc1nnc(C)s1 | 9,395 |
CC1CN2C(=N1)NCCC2C(F)F | 9,396 |
Cc1nc(COc2ccc(C(=O)NCc3ccco3)cc2)no1 | 9,397 |
CC(C)C1CN(c2ccc(Br)c(F)c2)C1 | 9,398 |
COc1ccccc1C(C)=CC(=O)N1CCCC1(CO)Cc1ccccc1 | 9,399 |
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