smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
Cc1oc(CNC(=O)c2ccc3c(c2)COC3)cc1C(=O)O | 1,300 |
Cc1cccc(CN)c1OCC(=O)N1CCCC1 | 1,301 |
NCCN1CCN(C(=O)CCc2ccccc2F)CC1 | 1,302 |
O=S1(=O)Nc2ccccc2N1c1ccccc1 | 1,303 |
CC(C)CC(=O)Nc1ccc(N(C)C)c(CN(C(C)C(C)C)S(=O)(=O)c2cccc(Cl)c2)c1 | 1,304 |
CN1CCCC(CNC(=O)c2c(N)cnn2C)C1 | 1,305 |
Cc1ccncc1Nc1cccc(Cl)c1C(N)=S | 1,306 |
Cc1ccn(CC2CCCC(C)N2)n1 | 1,307 |
Cc1cccc(CN2CCc3c(nc(N4CCC(C)CC4)[nH]c3=O)C2)n1 | 1,308 |
CCOc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2ccc(OC)cc2)c1 | 1,309 |
O=S(=O)(CC1CCCCC1)N1CCC(CCl)CC1 | 1,310 |
CNS(=O)(=O)CCNC(=O)C(C)CS(=O)(=O)Nc1ccc(C)cc1 | 1,311 |
Cc1c(O)ccc(C(=O)Cl)c1Cl | 1,312 |
CSCC(C)CN1CNC(C)C1=O | 1,313 |
C=CCCC(N)c1cnn(C)c1 | 1,314 |
CC(C)N1CCC(n2cccc2)C1 | 1,315 |
CCOC(=O)c1cc(C(F)F)cc(C)c1Br | 1,316 |
COc1ccccc1CNCC(=O)Nc1ccccc1C | 1,317 |
Clc1c(Br)cc(Br)cc1CBr | 1,318 |
Cc1cc(C)c(NCC(=O)NC(C)(C)C)c(C)c1 | 1,319 |
C#CCNC(=O)N1C(C(=O)O)CSC1C(C)C | 1,320 |
Cn1nccc1C1(O)CCN(C(=O)C2CCC(C)(C)C2)CC1 | 1,321 |
CC(C)(C)OC(=O)N1CCN2C(=O)OC(C)(C)[C@@H]2C1 | 1,322 |
Cc1csc([C@@H]2CO2)c1Br | 1,323 |
COc1cccc2c1CCCCN2C(=O)CCc1c(C)nn(C)c1C | 1,324 |
Cc1ccc([N+](=O)[O-])c(=O)n1Cc1ccc(C#N)cc1 | 1,325 |
CC(C)CN1CCC(C(=O)N2CCC[C@H]2c2ccon2)CC1 | 1,326 |
Cc1ccc(CS(=O)(=O)N2CC(c3ccc(C)cc3)OCC2(C)C)cc1 | 1,327 |
CC(=O)c1ccc(C2CCCN2)cc1 | 1,328 |
Cc1cc(S(=O)(=O)n2ccnc2C)ccc1Cl | 1,329 |
CC(C)(C)OC(=O)CCCNC(=O)c1sc2cc(Cl)ccc2c1Cl | 1,330 |
CCc1ccc(-c2nc(CC(=O)N(C)C(C)C(=O)O)cs2)cc1 | 1,331 |
Cc1cccc(S(=O)(=O)NCc2ccc3c(c2)ncn3C(C)C)c1 | 1,332 |
COc1ccc(CNc2ccc(NS(C)(=O)=O)nn2)cc1OC | 1,333 |
Cc1ccc(-c2csc3nc(SCc4ccccc4)nc(Cl)c23)cc1 | 1,334 |
Cc1cccc(C)c1OCCCC(=O)N1CCN(C=O)CC1 | 1,335 |
CS(=O)(=O)CS(=O)(=O)N1CCC(Br)C1 | 1,336 |
O=C(O)[C@@H]1CCCN1C(=O)Cc1ccccc1O | 1,337 |
CCC(C#N)N1CCN(c2nnc(C)s2)CC1 | 1,338 |
NC1CCn2ncc(C(=O)O)c2C1 | 1,339 |
O=C(Nc1cn[nH]c1)c1cc[nH]c1 | 1,340 |
O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\C=C\c1cccc([N+](=O)[O-])c1 | 1,341 |
CCCC1CCCCN1c1ncnc(Cl)c1OC | 1,342 |
C[C@H](NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1ccc(Cl)cn1 | 1,343 |
COc1ccc(Br)cc1C(N)C1C(C)(C)C1(C)C | 1,344 |
O=C(O)C1CC12CCN(C(=O)CCCOc1cccc(F)c1)CC2 | 1,345 |
CN(C)CCNC(=O)C1CCN(C(=O)c2cccnc2)CC1 | 1,346 |
Cc1ccc2c(c1)OC(=O)CN2CC(=O)N1CC(C)CC(C)C1 | 1,347 |
CCCc1ccccc1NC(=O)N1CCCCC(COC)C1 | 1,348 |
O=C(NCC1CCCO1)c1ccc(-c2ccccc2)cn1 | 1,349 |
O=C(c1ccc2c(c1)N(Cc1ccc(F)cc1)CCS2)N1CCCCC1 | 1,350 |
CN(Cc1cc2c(cn1)OCCO2)CC(C)(C)CN1CCOCC1 | 1,351 |
CCOc1ccc2nc(Sc3ccc(/C=N/c4ccc5ccccc5c4)o3)sc2c1 | 1,352 |
O=S(=O)(NC(C1CC1)C1CC1)c1cnc2n1CCC2 | 1,353 |
CC(=O)c1cc(O)ccc1C(F)F | 1,354 |
CN(Cc1ccccc1)C(=O)CSc1nnc(-c2cc3ccccc3n2C)o1 | 1,355 |
COC(=O)c1c(F)cc(F)c(C)c1F | 1,356 |
O=C(CCn1ccc2c(Cl)cccc21)NCc1ccncc1 | 1,357 |
Cc1ccc(=O)n(CC(=O)Nc2ccc(C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)cc2)c1 | 1,358 |
N#C/C(=C\Nc1cc(Cl)cc(Cl)c1)C(=O)Nc1ccccc1 | 1,359 |
COc1ccc(NC(=O)CCc2nnc3ccc(N4CCCC4)nn23)cc1OC | 1,360 |
CC(C)(CCC(=O)O)NC(=O)c1ccc(F)c(C(F)(F)F)c1 | 1,361 |
Cn1cnc2cc(CNC(=O)Cc3ccsc3)ccc21 | 1,362 |
COc1cccc(C2=C(O)C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C2c2ccc(Br)cc2)c1 | 1,363 |
CCc1cc(=O)oc2cc(OCc3nnn[nH]3)ccc12 | 1,364 |
CCn1ncnc1CNCc1ccc(C)o1 | 1,365 |
Clc1ccc(NCCSc2nccs2)cc1 | 1,366 |
Cc1ccc2ncc(C#N)c(N3CCNCC3)c2c1 | 1,367 |
CC(C)OCC1CN(C(=O)c2ccn3c(=O)[nH]nc3c2)CCO1 | 1,368 |
O=C(N[C@H]1C2CCCCC2[C@@H]1c1ccccc1)C1CCCO1 | 1,369 |
CCN(CC)c1ccc(C2C(C(=O)c3cc(Cl)c(OC)c(Cl)c3)=C(O)C(=O)N2c2ccc(C)cc2)cc1 | 1,370 |
CC(=O)Nc1ccc(C2=C(SCCO)C(=O)N(Cc3ccccn3)C2=O)cc1 | 1,371 |
COc1cc(C)ccc1C(=O)N/N=C/c1ccc(Cl)s1 | 1,372 |
NCC1CCCCN1C(=O)CSc1ccc(F)c(F)c1 | 1,373 |
CN(CCC1CCCCN1C)C(=O)c1cn([C@@H]2CC[C@H]2O)nn1 | 1,374 |
N#Cc1ccc2[nH]c(-c3cnns3)nc2c1 | 1,375 |
O=[N+]([O-])c1c(F)cc(F)cc1CBr | 1,376 |
CC(C)(C#N)CCOc1ccc(N)cc1 | 1,377 |
CCc1c(C)cc(C)cc1N | 1,378 |
COc1ccc(NCc2ccc(Br)cn2)cc1C | 1,379 |
CC(C)(C)c1noc(CCCC(=O)NC(C(=O)O)c2ccc3c(c2)CCO3)n1 | 1,380 |
COc1cc(Cl)c(C)cc1NC(=O)CSCC(N)=O | 1,381 |
O=C(O)C1CC12CCN(c1nc(-c3ccccc3)ns1)CC2 | 1,382 |
CCC1CCNC1CO | 1,383 |
CC1Cc2ccccc2N1C(=O)COC(=O)c1cc(Cl)ccc1[N+](=O)[O-] | 1,384 |
CCC(C)NC(=O)c1cccc(CNC(=O)c2cnn(CCC#N)c2C)c1 | 1,385 |
COc1ccc(C(=O)Cn2nc(-c3ccc(C)c(S(=O)(=O)N4CCCC4)c3)ccc2=O)cc1 | 1,386 |
Cc1cc(C)c(CNC(=O)c2ccc(C(F)(F)F)cn2)c(=O)[nH]1 | 1,387 |
COc1cc(C)ccc1C(=O)NCc1[nH]nc(C)c1C | 1,388 |
CC(C)Oc1ccccc1N(CC(=O)N1CCN(C=O)CC1)S(C)(=O)=O | 1,389 |
CC(C)(CNC(=O)CNC(=O)c1ccccc1F)N1CCCCC1 | 1,390 |
CCc1nn(C)c(C(=O)N(CC)CCOC)c1N | 1,391 |
CCOc1ccc(C(=O)NC2CC(Cl)(Cl)C2)cc1C | 1,392 |
O=C(CCn1cncn1)N1CCN(C2CCC2)CC1 | 1,393 |
CCCCn1c(CN(C)[C@H]2C[C@H]3C[C@@H](O)C[C@H]3C2)nc2ccccc21 | 1,394 |
CN(N)C(=O)C1CCCCC1(C)C | 1,395 |
CC(C)CC1CCCN(C(=O)NC2CCCN(S(C)(=O)=O)C2)C1 | 1,396 |
CN(C)c1ccc2c(c1)C(C#N)N(CCCCN1CCCC1)C2=O | 1,397 |
COc1ccccc1NC1=C(c2ccccc2)C(=O)N(c2ccccc2OC)C1=O | 1,398 |
Cc1occc1-c1nnc(SCC(=O)N(Cc2ccco2)C2=CCCCC2)o1 | 1,399 |
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