smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
Cc1cc(NC(=O)c2nccs2)n(C2CC3CCC2C3)n1 | 12,300 |
O=c1[nH]nc2ccc(Oc3ccc(O)cc3)nn12 | 12,301 |
O=C1C(O)=C(c2ccc(Cl)cc2)C(c2ccc(F)cc2)N1c1ccc(F)c(Cl)c1 | 12,302 |
CC1CCN(C(=O)c2ccccc2OCC2CCCN(Cc3cccnc3)C2)CC1 | 12,303 |
CCNCC1(CN2CCC(O)C2)CCOCC1 | 12,304 |
CCOc1ccccc1CNC(=O)N1CCCC(OC)CC1 | 12,305 |
CSc1nsc(SCC(=O)Nc2nncs2)n1 | 12,306 |
Cc1cc(CNC(=O)c2cc(Br)ccc2Cl)ncn1 | 12,307 |
O=C(NC1CCCCC1c1ccccc1)c1ccnc2nccnc12 | 12,308 |
OCc1ccc(-c2ccc(C3CNCCO3)cc2)cc1Cl | 12,309 |
Cc1csc(CCNC(=O)C2CN(Cc3ccccc3)CCO2)n1 | 12,310 |
CCC(NCC(C)N1CCCCC1)C(=O)OC | 12,311 |
COC(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc(OC)c(Br)c3)C2c2ccc(O)cc2)cc1 | 12,312 |
OC(c1ccc(F)c(F)c1)c1ccc(F)cc1Cl | 12,313 |
CCC1(C)CCN(c2ccc(C(=O)O)cn2)CC1 | 12,314 |
Cc1ccc(-c2ccc(N3CCN(S(=O)(=O)c4ccc(F)cc4F)CC3)nn2)cc1C | 12,315 |
Cc1nc(-c2ccccc2)c(C(=O)N2CCCNCC2)s1 | 12,316 |
CC(C)CCCC(C)CN | 12,317 |
CC1(NC(=O)CC23CC4CC(CC(C4)C2)C3)CCC1 | 12,318 |
Cc1[nH]ncc1C(=O)N(C)C(C)CCl | 12,319 |
CC(C(=O)NCc1ccccc1F)N1CCCN(Cc2ccc(F)cc2)CC1 | 12,320 |
CC(C)CCCSc1n[nH]c(N)n1 | 12,321 |
O=C(O)c1cccc(Br)c1N1CCCC1=O | 12,322 |
COc1nn(C)cc1C(=O)N1CCCC(Oc2nccnc2C#N)C1 | 12,323 |
Cn1cc(C(=O)NC(c2ccc(F)cc2)C2CCCC2)cn1 | 12,324 |
Cc1nnc(CC(=O)N[C@@H]2CO[C@H]2c2ccccc2)s1 | 12,325 |
CCOc1cccc(C2=C(O)C(=O)N(c3ccccc3C#N)C2c2ccc(Cl)c(Cl)c2)c1 | 12,326 |
Cc1cccc(-c2noc(-c3cc(-c4ccc(C(C)C)cc4)n[nH]3)n2)c1 | 12,327 |
Cc1cc(OC(C)C)nc(N(C)C(C)(C)CN)n1 | 12,328 |
COc1ccc(NC(=O)C2OCCN(C)C2=O)c(C)n1 | 12,329 |
Cc1cncn1CC(N)C1CC1 | 12,330 |
N#Cc1c(F)cc(CNC(=O)C[C@@H]2CCC[C@H]2O)cc1F | 12,331 |
N#Cc1cc(S(=O)(=O)N2C3CCNCC2CC3)ccc1Cl | 12,332 |
O=C(CCc1csc(-c2ccc(F)cc2)n1)NCc1ccc2c(c1)OCO2 | 12,333 |
CC(C)CCSCC(=O)Nc1cc(C(=O)O)ccc1F | 12,334 |
O=C(CCN1C(=O)C2CCCCC2C1=O)NCC(c1ccccc1Cl)N1CCCC1 | 12,335 |
Cc1cccc(-c2c[nH]c(SCC(=O)O)n2)c1 | 12,336 |
O=C(NCC1CCCO1)N1CC2(CCOCC2)C1 | 12,337 |
O=C(NCC1(O)CCOCC1)Nc1cccc2c1CCO2 | 12,338 |
CCCCCN[C@@H](C)c1cccnc1 | 12,339 |
O=C(c1n[nH]c2c1CCC2)N1CCCN(C2CCCC2)CC1 | 12,340 |
CC(C)N(CC1CC1)C(=O)c1ccc(NN)cn1 | 12,341 |
CN(c1ccn(C)n1)S(=O)(=O)c1ccc2c(c1)S(=O)(=O)CC2 | 12,342 |
COC(=O)CC1=NN(c2ccccc2)C(=O)/C1=C/c1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2 | 12,343 |
Brc1cncc(CNC2CNC2)c1 | 12,344 |
Cc1ccc(Cl)c(Oc2nnc(CCl)s2)c1 | 12,345 |
Cc1ccc(NC(=O)CN2CC[C@@H](N)C2)cc1F | 12,346 |
CCc1cc(C(c2ccc(C)cc2)N2CCN(CC)CC2)c(NC(=O)c2ccco2)s1 | 12,347 |
Cc1cccc(N2CCCC(S(=O)(=O)N3CCc4ccccc43)C2)n1 | 12,348 |
Cc1ccc(C)c2c(C)c(C(=O)NC3(c4ncc[nH]4)CC3)oc12 | 12,349 |
Cc1ccc(C(=O)N(C)Cc2cccc(=O)[nH]2)c(Cl)c1C | 12,350 |
Cc1ncc2c(n1)CCC(NCc1cn(C)nc1C(C)C)C2 | 12,351 |
CCOC(=O)c1c(OC)ccc(N)c1OC(F)(F)F | 12,352 |
CN(Cc1ccoc1)C1(CN)CCOCC1 | 12,353 |
Ic1ccc(CSc2cc3ccccc3[nH]2)cc1 | 12,354 |
CC(C)C(=O)NCCOc1ccccc1F | 12,355 |
Cc1nc(NS(=O)(=O)N2CCCCC2)sc1C | 12,356 |
Cc1cc(C(=O)NCCCC(N)=S)sc1Br | 12,357 |
Cc1cc(C2=NCCC2)cnc1N(C)C | 12,358 |
O=C(COc1cncc(Br)c1)c1ccc(Br)s1 | 12,359 |
Cc1cnc(N2C[C@H]3CN(C)C[C@H]3C2)c(Br)c1 | 12,360 |
CCNC1(C(F)F)CCCC(CC)CC1 | 12,361 |
CCC(CSC)N(C)c1ccc([C@@H](C)N)nc1 | 12,362 |
CN(C)C1CCCN(c2nc(CC(=O)O)cs2)C1 | 12,363 |
Cc1cc(=O)n(C(C)C(=O)Nc2cccc3ccccc23)c2ccc(S(=O)(=O)N3CCCCCC3)cc12 | 12,364 |
COc1ccccc1CCNC(=O)c1cc(OC)c(OC)cc1C | 12,365 |
N[C@@H]1CCN(CC(=O)Nc2ccc(Br)cc2Br)C1 | 12,366 |
CCOc1ncccc1NC(=O)N1CC2(CC(OC)(OC)C2)C1C(C)C | 12,367 |
Cn1cc(Nc2nc(N)ns2)nn1 | 12,368 |
CN(CCCN)C(=O)c1ccncc1 | 12,369 |
COc1ccccc1NC(=O)C1=C(C)Nc2c(C(=O)Nc3cccc(C)c3)cnn2C1c1ccc(F)cc1 | 12,370 |
Cn1cc(CC(=O)N2CCNC(c3ccccc3Cl)C2)cn1 | 12,371 |
CC1(C(=O)NCc2nc(C(F)(F)F)n[nH]2)CCCNC1 | 12,372 |
CN(C)S(=O)(=O)N1CCC(NC(=O)c2ccccn2)CC1 | 12,373 |
CCCS(=O)(=O)NCc1ccc2c(c1)CCC(=O)N2 | 12,374 |
O=C([C@@H]1C[C@]12CCOc1ccc(Cl)cc12)N(Cc1ccccn1)C1CC1 | 12,375 |
CCNC1CCN(c2ccc(F)c(F)c2)C1=O | 12,376 |
CC1OCCC1(C)Nc1nc(Br)cs1 | 12,377 |
C[C@@H]1C[C@H]1C(=O)NC1(C#N)CC1 | 12,378 |
COc1cc(CCC(=O)NC(C)C2CN(C)CCN2C)cc(OC)c1OC | 12,379 |
CCCCSCC1(CS)CCOCC1 | 12,380 |
CC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 | 12,381 |
CCOC(=O)Cc1cc(S)c(C(F)(F)F)c(Br)c1 | 12,382 |
CC(C)(C)c1nc2cc(NC(=O)N3CCCC(N4CCNCC4=O)C3)ccc2o1 | 12,383 |
O=S(O)c1ccc(Br)c(F)c1 | 12,384 |
O=C(Nc1ccc(Cl)cc1)c1ccns1 | 12,385 |
Nc1cc(F)ccc1CSC1COC1 | 12,386 |
O=C(CCC1CCCCO1)N1CCC2(CCNCC2)CC1 | 12,387 |
COc1ccc(NC(=O)CN(C)C(=O)c2ccc(OCC3CCCO3)cc2)cc1 | 12,388 |
Cc1oc(-c2ccc(Oc3ccccc3)cc2)nc1CCl | 12,389 |
COc1ccc(C)cc1-n1ccc(C(=O)N2CCC(Cc3nccs3)CC2)n1 | 12,390 |
CCCCc1ccc(N2C(=O)C(O)=C(c3ccc(OCCC)c(OC)c3)C2c2ccc(O)cc2)cc1 | 12,391 |
O=C(Nc1ccc2ncsc2c1)N1CCC(OC2CCC2)CC1 | 12,392 |
N#CC1(N(C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)C2CC2)CCC1 | 12,393 |
Cc1ccc(/C=C2/Sc3ccccc3N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1 | 12,394 |
CCCC(C)COc1cccc(C#CCO)c1 | 12,395 |
Cc1cc(C(=O)C(C)(F)F)sc1Cl | 12,396 |
COc1cc(/C=C2/C(=O)ON=C2c2ccccc2)cc(OC)c1OC | 12,397 |
O=Cc1cc2c(cc1-c1cccs1)OCO2 | 12,398 |
CC1CCC(Oc2nc(NN)ncc2F)CC1 | 12,399 |
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