smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
CC(C)N1CCC(Nc2cccc(OC(F)(F)F)c2)C1=O | 11,400 |
OCC(O)CNc1cccc(F)c1 | 11,401 |
COCCN1C(=O)CCC[C@H]2CN(C(=O)/C=C/CN3CCOCC3)CC[C@H]21 | 11,402 |
Cc1cc(N(C)CC(N)=O)c(C(C)O)cc1F | 11,403 |
CCc1ccc(N(C)S(=O)(=O)c2ccc3[nH]cc(C(=O)N4CCCCCC4)c(=O)c3c2)cc1 | 11,404 |
O=C1C(Sc2ccccc2)=C(c2ccc(F)cc2)C(=O)N1Cc1ccc(F)cc1 | 11,405 |
CC1(C)C(C(=O)Nc2cc(Br)ccc2Cl)C1(C)C | 11,406 |
CC(C)CCn1cnc2c(cnn2-c2cccc(Cl)c2)c1=O | 11,407 |
CCCCN(C)S(=O)(=O)N1CCOCC1CO | 11,408 |
CC(O)Cc1ccc(-n2ccnc2)cc1 | 11,409 |
O=C(Nc1ccc2ccoc2c1)C1CCCOCC1 | 11,410 |
Cc1cccc(C(C)C)c1NC(=O)CC(=O)N1CCc2ccccc21 | 11,411 |
O=C1COC2(CCN(c3ncccc3C(F)(F)F)C2)CN1 | 11,412 |
Cc1cc(NC2(C)CCOC2)nc(Cl)n1 | 11,413 |
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)c(Cl)c3)C2c2ccc(C(C)C)cc2)cc1 | 11,414 |
CC(=O)CCS(=O)(=O)Cc1cc(C)cc(C)c1 | 11,415 |
CCOc1ccc(CC#N)c(C(F)F)c1CBr | 11,416 |
CCOC(=O)C1CCN(S(=O)(=O)c2cc(-c3nc(-c4ccc(Cl)cc4)no3)sc2C)CC1 | 11,417 |
O=C(NC1CCC(C(=O)NC2CCCCNC2=O)CC1)C1CC1 | 11,418 |
COc1ccc(OC)c(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCCCCC3)C2=O)c1 | 11,419 |
Cc1ccc(NC(=O)n2ncc3cc(Cl)ccc32)c(C)c1 | 11,420 |
CCCc1n[nH]cc1C(=O)N1CCC(C(C)=O)(c2ccccc2)CC1 | 11,421 |
O=C(CCN1CCCCO1)NC[C@H]1CCCN1 | 11,422 |
C#CCN(CC1CC1)c1ccnc(CN)c1 | 11,423 |
CC(C)Cn1c(N)c(C(=O)CSc2nc3ccccc3s2)c(=O)n(C)c1=O | 11,424 |
COc1ccc2c(c1)[C@@H](NCc1ccc(C#N)c(C)c1)CCO2 | 11,425 |
CC(C)C(NC1CCCc2cccnc21)c1nncn1C | 11,426 |
CN(C)CC1(O)CCCN(C(=O)c2cccc(N3CCOCC3)c2)C1 | 11,427 |
CCOc1cccc(C2C(c3cc(OC)ccc3OC)=C(O)C(=O)N2c2ccc(N3CCCCC3)cc2)c1 | 11,428 |
CC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1 | 11,429 |
Cc1ccc(-c2cc(-c3ccco3)c3c(N)c(C(=O)Nc4ccc(F)cc4)sc3n2)cc1 | 11,430 |
C#CCNCC(=O)NCC1CNCCO1 | 11,431 |
COc1ccc(CCC(C)NC(=O)CC(N)c2ccccc2)cc1 | 11,432 |
CCCCc1noc(CN2C(=O)c3ccccc3S2(=O)=O)n1 | 11,433 |
Cc1nc(C2CN(C(=O)C3CC(=O)N(CCN(C)C)C3)C2)n[nH]1 | 11,434 |
COc1cc(S(N)(=O)=O)c(C)cc1C | 11,435 |
CCc1[nH]ncc1NC(=O)C1CCC(OC)CC1 | 11,436 |
O=C(COc1ccccc1C(=O)O)NCC1CC1 | 11,437 |
CC(NCc1cc[nH]n1)[C@H]1CCCCN1C(=O)OC(C)(C)C | 11,438 |
CC1CCCCC1OCCNC(=O)Cc1csc2nccn12 | 11,439 |
CC(C)Oc1ccccc1C1CC(=O)Nc2c1ncn2-c1cccnc1 | 11,440 |
CNC(C)(C(=O)OC)c1cccc(F)c1 | 11,441 |
CCOC1CC(N[C@@H](C)c2cccc(C)c2)C1 | 11,442 |
CC(CN(C)C(=O)c1cc2c(s1)CCNC2)c1ccccc1 | 11,443 |
Cc1cc(CNC(=O)CCc2ccsc2)cc(=O)[nH]1 | 11,444 |
CSCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O | 11,445 |
COC(=O)[C@@H]1CC[C@H](S(=O)(=O)F)C1 | 11,446 |
CNCC1CCCN(C(=O)c2ccn(-c3cccc(Br)c3)n2)C1 | 11,447 |
CC(N)C=CC(C)(C)C | 11,448 |
CC(C)NC(=O)c1ccc(Sc2ccc(NS(=O)(=O)c3ccccc3)cc2)nc1 | 11,449 |
O=C(CN1C(=O)CNC1=O)N1CCN(c2ccccc2-c2ccccc2)C(=O)C1 | 11,450 |
CC1(C)C(O)CCN1c1cccc(Cl)n1 | 11,451 |
Nc1ccc2c(c1)CN(Cc1ccccc1)C2 | 11,452 |
CCCCc1ccc(N2C(=O)C(O)=C(c3cc(Cl)c(OC)c(OCC)c3)C2c2sccc2C)cc1 | 11,453 |
Cc1ccc(C2C(c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2c2ccc(N(C)C)cc2)cc1 | 11,454 |
COC(=O)c1cccc(NC(=O)c2cnc(Nc3ccc(C)c(Cl)c3)nc2)c1 | 11,455 |
CC(C)CNC1(CO)CCN(C(=O)Cc2cc(Cl)c3c(c2)OCCO3)CC1 | 11,456 |
Cc1ccc(C)c(NCCC(=O)Nc2ccc(C(C)C)cc2)c1 | 11,457 |
Clc1cccc(Nc2cnn(Cc3ccccc3)c2)n1 | 11,458 |
CC(=O)NC1CCC(NC(=O)N2CC(C)(C)C2c2cccnc2)CC1 | 11,459 |
CC1Cc2[nH]ncc2CN(C(=O)c2cccc(-c3nnco3)c2)C1 | 11,460 |
CC(NC(=O)OC(C)(C)C)C(=O)NCCc1ccccc1 | 11,461 |
CCc1nsc(NC(=O)OCc2ccccc2)c1C(=O)O | 11,462 |
CCOc1c(Cl)cc(C(=O)NCC(c2ccco2)N2CCOCC2)cc1Cl | 11,463 |
O=C(N/N=C/c1cn(Cc2ccccc2)c2ccccc12)c1cc(Cl)ccc1O | 11,464 |
Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc3ocnc3c2)cc1 | 11,465 |
CCn1nc(C)c(Br)c1CNc1ccccc1Cl | 11,466 |
CC1CN(C(=O)c2cc3ncc(Br)cn3n2)CCCO1 | 11,467 |
N#Cc1nccnc1N1CCC(CNC(=O)C(=O)NCCC2=CCCCC2)CC1 | 11,468 |
COC(=O)N1CC(NC(=O)C2CCC(Cl)CC2)C1 | 11,469 |
COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3c(C)n[nH]c3C)CC2)cc1OC | 11,470 |
COc1ccc(OC(F)(F)F)c(S(=O)(=O)Cl)c1Br | 11,471 |
CCCC1(C(=O)Cc2nccn2C)CCNCC1 | 11,472 |
CCN(CC)c1ccc(/C=N/N(CCC#N)C2=NS(=O)(=O)c3ccccc32)cc1 | 11,473 |
Cc1ccccc1CNC(=O)CC(=O)NCCc1ccccc1 | 11,474 |
COc1ccc([N+](=O)[O-])c(NCC(N)C(C)C)c1 | 11,475 |
COc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCOCC2)C(C)C)c(C)c1 | 11,476 |
CCCC(=O)NC(C)Cc1ccc(C)s1 | 11,477 |
Cc1cccc(C)c1NC(=O)Cn1cc(C=O)c2cc(Br)ccc21 | 11,478 |
CC(Nc1ccc2nnnn2n1)c1cc2ccccc2o1 | 11,479 |
O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCN(Cc3cnn(-c4cccc(Cl)c4)c3)C[C@H]12 | 11,480 |
CCN(CC)c1ccc(N2C(=O)C(O)=C(c3cccs3)C2c2ccco2)cc1 | 11,481 |
NCC(C(=O)O)c1sccc1Cl | 11,482 |
CC(=O)c1sc(NC(=O)c2nn(C(C)C)c(=O)c3ccccc23)nc1-c1ccccc1 | 11,483 |
O=C(O)c1cccc(-c2c(O)cccc2Cl)c1 | 11,484 |
O=C(O)CCCc1cc(Cl)c2c(c1)OCCCO2 | 11,485 |
Cc1nnc(N2CCC(CO)CC2)n1CC1CCCCO1 | 11,486 |
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)C2c2cccc(O)c2)cc1 | 11,487 |
Cn1cccc1C(=O)N1CCC2(CCOCC2)CC1 | 11,488 |
CCOc1cccc(C2=C(O)C(=O)N(c3cc(NC(C)=O)ccc3C)C2c2ccc(F)cc2)c1 | 11,489 |
CC(O)(CN)c1c(F)ccc(F)c1Cl | 11,490 |
CNC1CCCN(Cc2cc(C(F)(F)F)ccc2Cl)C1 | 11,491 |
CC(=O)N(C(=O)c1ccc(C)c(C)c1)c1cc(Br)cc2c1NCC2 | 11,492 |
O=C(NC1CCN(C(=O)c2ccc(I)cc2)CC1)c1ccccc1F | 11,493 |
O=C(Cn1cccnc1=O)NC(CO)CO | 11,494 |
CCC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)N(CC)CC)s1 | 11,495 |
O=S1(=O)CCC(Nc2ccccc2CC(F)(F)F)CC1 | 11,496 |
CCOC(=O)c1csc2ncn(Cc3ccccc3)c(=O)c12 | 11,497 |
Cc1cc(=O)n(CC2CCCNC2)cn1 | 11,498 |
CC(C)(C)OC(=O)NC[C@@H](N=[N+]=[N-])C(=O)O | 11,499 |
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