smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
O=C(Nc1ccc2[nH]c(=O)oc2c1)N(Cc1ccncc1)CC1CCCO1 | 11,300 |
COc1ccc(CNCc2ccc(-c3cc(Cl)ccc3Cl)o2)cc1 | 11,301 |
CCOC(=O)c1ccc(C#N)c(Br)c1 | 11,302 |
CCOc1cccc(C(=O)N(C(=O)c2ccc(C)c(C)c2)C2CCNCC2)c1 | 11,303 |
COc1ccc(C(=O)N2C[C@@H](c3ccccc3)O[C@@H](C3CC3)C2)cn1 | 11,304 |
CSCc1ccc(C(=O)NCC(C)(C)O)o1 | 11,305 |
CC(=CCCBr)C1CCCCCC1 | 11,306 |
CCNC(CCc1cc(CC)nn1C)C1CC1 | 11,307 |
Cn1cc(CN2CC[C@H]3NC(=O)CC[C@]3(C(=O)NCc3ccccc3)C2)cn1 | 11,308 |
CC(CCBr)CCOc1cccc(C(C)C)c1 | 11,309 |
CC(C)c1ccc(S(=O)(=O)NCC(=O)NC2CCCC2)cc1 | 11,310 |
COc1ccc(NCc2cc3ccc(C)cc3n(CC(=O)Nc3cccc(F)c3)c2=O)cc1OC | 11,311 |
COC(=O)CCOc1ccc2c(c1)OCC2O | 11,312 |
Nc1nc(C(=O)N(CCO)CC(F)(F)F)cs1 | 11,313 |
O=C(CN1CCCCC1=O)Nc1cc(F)ccc1O | 11,314 |
CCC1NC(=O)CC1c1occc1C | 11,315 |
Cc1ccccc1C(C)C(=O)NCc1nnc2n1CCOC2 | 11,316 |
COc1ccc(-c2cc(C(=O)O)c(C)[nH]2)cc1OC | 11,317 |
CC(N)c1cn(C2CCN(c3ccc(Cl)c(F)c3)C2=O)nn1 | 11,318 |
C=COCCCNC(=O)c1c[nH]nn1 | 11,319 |
CCCn1ccnc(NCC2CCCO2)c1=O | 11,320 |
Cc1ccc(C)c(N2CCN(C(=O)c3cnn(-c4cccc(Cl)c4C)c3C3CCNCC3)CC2)c1 | 11,321 |
CS(C)(=O)=Nc1cc(N)c(F)cc1F | 11,322 |
Cc1ccc2[nH]c(-c3cc(/N=C/c4cc(Br)ccc4O)ccc3O)nc2c1 | 11,323 |
CCC(C)n1cc(C(=O)O)c(=O)[nH]c1=O | 11,324 |
Nc1cc(F)c(Br)cc1NCC1CCCCO1 | 11,325 |
CC(NC1CCc2ccc(Cl)cc21)c1cn(C)nn1 | 11,326 |
CCOCCNc1snc(C)c1C(=O)O | 11,327 |
O=C(O)c1c(Sc2ccc(Br)cc2)c(-c2ccccc2)nc2ccccc12 | 11,328 |
CC(C)N(CC1CC1)C(=O)c1ccccc1N | 11,329 |
Cc1cc(NN)nc(CSc2cccc(Cl)c2)n1 | 11,330 |
CC(=O)c1cccc(NC(=O)C2CCCN(c3ccc(-c4ccccc4)nn3)C2)c1 | 11,331 |
CC(NS(=O)(=O)N1CCNCC1)c1ccco1 | 11,332 |
CNCCCN(C)Cc1ccc2c(c1)CCC2 | 11,333 |
CC(C)N(C(=O)Cn1c(CCCO)nc2ccccc21)C(C)C | 11,334 |
CC(=O)N(C(C)=O)c1cc(/C=C/C(=O)O)ccc1/C=C/C(=O)O | 11,335 |
C=CCC(N)C(=O)Nc1c(C)nn(C)c1C | 11,336 |
CC1CC(C)CN(C(=O)OCCc2ccc(F)cc2)C1 | 11,337 |
O=S(=O)(c1ccc(NC(=S)N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1)N1CCOCC1 | 11,338 |
O=C(NC1CCC(NC(=O)c2csc(COc3ccccc3F)n2)CC1)c1cccc([N+](=O)[O-])c1 | 11,339 |
CC(=O)NCCN1CC(C)C(C)C1 | 11,340 |
Cc1cc(F)c(C(N)COCC(=O)O)cc1F | 11,341 |
Cc1cccc(C(=O)NCC=CCCl)n1 | 11,342 |
Cc1nn2c(CN3CC4CCC3C(C(=O)O)C4)c(C)nc2s1 | 11,343 |
O=C1CCCCN1c1ccc(S(=O)(=O)NC2CCCC2)cc1 | 11,344 |
Clc1cc(Br)ccc1Oc1ccccc1 | 11,345 |
CCCC(NC(=O)c1ccoc1C)c1ccccc1 | 11,346 |
CC1(C)CCN(S(=O)(=O)c2ccsc2CCl)CC1 | 11,347 |
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccc3O)C2c2cccnc2)cc1C | 11,348 |
CCc1cc(C(=O)O)cc(OC)n1 | 11,349 |
Cc1ccc(CNC(=O)c2ccc(N3CCSc4ncccc43)s2)cc1 | 11,350 |
O=C(c1cnn2c(C(F)F)cc(C3CC3)nc12)n1cccn1 | 11,351 |
Cc1cc(N2CCC(NC(=O)NCC3CCCCS3)CC2)[nH]n1 | 11,352 |
CS(=O)(=O)N1CCN(Cc2cccc3cn[nH]c23)CC1 | 11,353 |
CC(Nc1ccc(C(=O)N(C)C)cn1)C1CCC1 | 11,354 |
Cc1cc(C)c(N2CC(C(=O)Nc3nnn(C)n3)CC2=O)c(C)c1 | 11,355 |
CCC(N)COc1ccc(C(N)=O)cc1 | 11,356 |
C=C(Cl)CC1(C=O)CCCCC1C | 11,357 |
CC(C)=CCC/C(C)=C/CNc1ncnc2c1CCN(C(=O)C1CC1)C2 | 11,358 |
CNCc1cc(C)no1 | 11,359 |
CCOC1CC(NC(=O)N2CCC(N3CCCC3)CC2)C12CCC2 | 11,360 |
COc1c(Cl)cc(C2=C(O)C(=O)N(c3cccc(C(C)=O)c3)C2c2ccc(C)o2)cc1Cl | 11,361 |
COCCN(C)c1c(N)cccc1Cl | 11,362 |
Cc1ccccc1C(=O)NNC(=O)c1cccs1 | 11,363 |
Cc1occc1C(=O)Nc1nc(CC(=O)N2CCCC(C(C)N)C2)cs1 | 11,364 |
CC(C)(C)c1ccc(C(=O)NCCCCCO)cc1 | 11,365 |
COc1ccc(NC(=O)CC(c2ccc(C)cc2)N2Cc3ccccc3C2=O)cc1 | 11,366 |
CCCC(CC(=O)N[C@@H]1CCCC[C@@H]1C(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | 11,367 |
Nc1ccc2c(c1)OCO2 | 11,368 |
CCc1cc(CC(=N)N)n(CC)n1 | 11,369 |
CC(C)c1noc(NC(=O)N2CCC(CN3CCCC3)C2)n1 | 11,370 |
COC(=O)C(C)CN(C(=O)c1ccc(C(F)(F)F)cc1)C1CCCC1 | 11,371 |
CCC(N)(CC)CNC(=O)c1cnc(-c2ccco2)s1 | 11,372 |
CC(C)CC(C)OC(CN)c1ccccc1F | 11,373 |
CCCC(Cc1cc(OC)ncn1)NCC | 11,374 |
c1nc2c(c(N3CCCNCC3)n1)CCC2 | 11,375 |
CC(=O)Nc1ccc(C)c(NCc2ccc[nH]2)c1 | 11,376 |
CC(CCO)Nc1ccc(N)cc1I | 11,377 |
N=C(NO)c1c(Br)ccc(F)c1I | 11,378 |
O=C(O)CCCCNC(=O)C1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCOCC1 | 11,379 |
CC(C)COCCCOc1ccc(C#N)cc1 | 11,380 |
O=C(Nc1cc(Cl)c(Cl)cc1Cl)C1CC(=O)N(CCc2ccccc2)C1 | 11,381 |
CCC(C)NC(=O)CN[C@H](C)c1ccccc1Br | 11,382 |
CC(=O)CS(=O)(=O)c1cc(Cl)ccc1F | 11,383 |
Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)C1=O | 11,384 |
CCn1cc(CC(=O)N2CCC3(CC2)CNCCO3)c2ccccc21 | 11,385 |
O=S(=O)(Nc1ccc(NCc2ccccc2F)nc1)c1ccc(F)cc1 | 11,386 |
CC1=C(C(=O)OC2CCCCC2)C(c2ccc(O)c([N+](=O)[O-])c2)C2=C(CC(c3ccccc3)CC2=O)N1 | 11,387 |
O=[N+]([O-])c1cccc(CNC2=NCCC2)c1 | 11,388 |
Cc1ccsc1C(=O)OC(C)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F | 11,389 |
O=C(CN(c1ccccn1)S(=O)(=O)c1ccccc1)N/N=C/c1c(Cl)cccc1Cl | 11,390 |
CCOc1c(SC)ccc(CC)c1C(F)F | 11,391 |
Fc1ccc(CCNC2CCn3ccnc32)cc1Br | 11,392 |
O=S(=O)(c1cc(Br)ccc1Br)N1CCC[C@H]1CO | 11,393 |
CCCNC(C)CC(C)C1CCC(CC)CC1 | 11,394 |
Cc1n[nH]c(CNS(=O)(=O)CCc2cccs2)c1C | 11,395 |
Fc1cccc(-c2csc(S)n2)c1F | 11,396 |
CC(=O)N(CCc1noc(C)n1)C1CCCN(S(=O)(=O)c2c(C)noc2C)C1 | 11,397 |
Cc1nccnc1[C@H](C)NC(=O)c1ccc2nc(C)n(C)c2c1 | 11,398 |
CC(OCC1CCCO1)C(=O)N1CCCC(c2ccn[nH]2)C1 | 11,399 |
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