smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
N#CCCNS(=O)(=O)c1cccc(C(=O)NCc2ccco2)c1 | 12,400 |
CC(=O)CCC(=O)NC(c1ccc(Br)cc1)c1nccn1C | 12,401 |
CCn1cncc1C(N)CC(N)=O | 12,402 |
Cc1cc(C(=O)N[C@@H](CC(C)C)C(=O)O)c(C)n1-c1nccs1 | 12,403 |
CC=CC(=O)C1CCCN(C(=O)OC(C)(C)C)C1 | 12,404 |
COC(C)CN(CC(=O)O)c1ccc(C)cc1 | 12,405 |
Cc1ncc(C(C)NS(=O)(=O)c2ccc(C)c(C)c2)s1 | 12,406 |
O=C(CNc1ccc2nccnc2n1)NC1CCCC1 | 12,407 |
CCN(CC)C(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1 | 12,408 |
CNC(=O)C1CCCN1Cc1ccc(NC)nc1 | 12,409 |
CC(O)Cn1nnc(CC#N)c1C1CCOCC1 | 12,410 |
Cc1cc(=O)oc(C)c1C(=O)Nc1ccc(N2CCC(C)CC2)cc1 | 12,411 |
Nc1ncc(F)c(NCCCF)n1 | 12,412 |
CS(=O)(=O)C1CCCC(NCc2ccc3ccccc3c2)C1 | 12,413 |
COCCC(NC(=O)CCC(=O)c1ccc2c(c1)CCC2)C(=O)O | 12,414 |
COc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCCC(C)C)c2ccc(OC)c(OC)c2)cc1 | 12,415 |
CC1CN(C(=O)c2ccc(COc3ccc(C(C)C)cc3)cc2)CC(C)O1 | 12,416 |
CCOc1ccc(NC(=O)C2CCN(C(=O)Cc3cccs3)CC2)cc1 | 12,417 |
O=C(c1cc(F)cc(C(F)(F)F)c1)N1CCN(c2nccc(-c3ccc(N4CCOCC4)cc3)n2)CC1 | 12,418 |
CCC(=O)NCC(C)(C(=O)O)c1ccccc1 | 12,419 |
Oc1ccc(Oc2ccc(Br)cc2)cc1Br | 12,420 |
COc1cc(OC)c2c(C)c(CC(=O)N3CCN(c4ccccc4)CC3)c(=O)oc2c1 | 12,421 |
CN(C)C(=O)C1CCC(C(=O)Nc2cccc(C3CC3)c2)CC1 | 12,422 |
O=C(O)c1ccc(-c2ccccc2)c([N+](=O)[O-])c1 | 12,423 |
N#Cc1c(-c2ccc(OC(F)(F)F)cc2)nc(Nc2ccc(Cl)cc2)[nH]c1=O | 12,424 |
CCOC1CC(NC(=O)c2ccnc3[nH]ncc23)C12CCC2 | 12,425 |
CC(C)Cc1nn(-c2ccc(Cl)cc2)c(O)c1N | 12,426 |
O=C(c1ccncc1O)N1CCCC1CO | 12,427 |
Cc1ccc(CO)c(F)c1C(F)(F)F | 12,428 |
Cc1ccc(Cl)cc1NC(=O)C1CNCCO1 | 12,429 |
CN1CCC2(CCCN(C(=O)Nc3cccc4cc[nH]c34)C2)CC1 | 12,430 |
CN1c2ccccc2O[C@@H]2C[C@@H](NC(=O)c3cnco3)[C@@H](O)[C@@H]21 | 12,431 |
CC1(C)NC(=O)N(Cc2cccnc2C#N)C1=O | 12,432 |
CN(CC(=O)NCc1cccc(-c2nc(C(=O)O)cs2)c1)S(C)(=O)=O | 12,433 |
Cc1ncn(Cc2nnsc2N)c(=O)c1I | 12,434 |
COC(=O)CS(=O)(=O)NCC1(N)CCCCCC1 | 12,435 |
O=C(/N=C1\SC2CS(=O)(=O)CC2N1c1c(Cl)cccc1Cl)C1CC1 | 12,436 |
CC(Sc1nnc2c3ccccc3nc(-c3ccccc3)n12)C(=O)N1CCCC1 | 12,437 |
O=C(C1CC12CCOC2)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 | 12,438 |
CCc1ccc2nc(N3CCN(C(=O)CCn4ccc(=O)[nH]c4=O)CC3)sc2c1 | 12,439 |
Cc1ccc(-n2cc(-c3noc(-c4ccncc4)n3)nn2)cc1 | 12,440 |
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)C2c2ccc(F)cc2)nc1C | 12,441 |
COc1ccccc1CN1CCC(c2nc(-c3ccncc3)ncc2-c2cccc(C)c2)CC1 | 12,442 |
CNC(=O)c1csc(-c2ccsc2)n1 | 12,443 |
CC(Cc1ccccc1)NC1CC(O)C1 | 12,444 |
CCC(C)Sc1ccc(NC(=O)C2CCC(C(=O)O)CC2)c(C)c1 | 12,445 |
COc1cc(-c2cc(Cl)c(Cl)cc2Cl)cc(F)n1 | 12,446 |
COCc1c(CC(=O)O)nnn1CCCCC#N | 12,447 |
CC(C)N(CCBr)C(=O)c1ccccc1F | 12,448 |
COc1ccc2c(c1)N(C(=O)c1cccc(Br)c1)CCC2=O | 12,449 |
CCCCOc1ccc(C2C(c3ccc(OCC)c(OC)c3)=C(O)C(=O)N2c2ccc(C)cc2)cc1 | 12,450 |
CC(Sc1nccn1-c1cccc(Cl)c1Cl)C(=O)Nc1c(F)cccc1F | 12,451 |
CN(C(=O)CCCc1ccccn1)C1CCS(=N)(=O)C1 | 12,452 |
Brc1ccc(-c2ccc(CN3CCN(c4ncccn4)CC3)o2)cc1 | 12,453 |
CC(C)C1CC(N)(c2nnnn2C)C1 | 12,454 |
CC(O)c1cnc2cc(N)cnc2c1 | 12,455 |
CCCOCCC(=O)N1CCC(NC)CC1 | 12,456 |
Cc1nc2cc(Nc3nc(CN4CCCC4)nc4sc(C)c(C)c34)ccc2o1 | 12,457 |
CNCCN1CCCC2CCCC21 | 12,458 |
Cc1ccc(N/C=C(/C#N)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1C | 12,459 |
C/C(=N/NC(=S)Nc1ccc(Cl)cc1Cl)c1ccccc1 | 12,460 |
Cc1nc2c(cc1C(=O)Nc1ncc(Cc3ccc(S(N)(=O)=O)cc3)s1)c(C)nn2C | 12,461 |
O=C(O)c1ccccc1N1CCCN(Cc2ccccc2)CC1 | 12,462 |
Cc1cc(/C=N\NC(=O)c2cc3ccccc3o2)c(C)n1-c1ccc(C#N)cc1 | 12,463 |
Cc1c(Cl)cccc1S(=O)(=O)N1CCC(n2cc(-c3ccccc3)nn2)C1 | 12,464 |
Cc1nc2cc(C(=O)N3CC[C@](C)(O)[C@@H](n4cnc5c4c(=O)n(C)c(=O)n5C)C3)ccc2n1C | 12,465 |
C/C(=C/c1ccccc1)C(=O)N1CCC(C)CC1 | 12,466 |
CCN(/C=C(/C#N)C(=O)NCCN1CCNCC1)CC | 12,467 |
CCN(CC(C)(C)O)c1ccc(F)cn1 | 12,468 |
CCn1c(SCc2cc(C)ccc2OC)nc2cc(S(N)(=O)=O)ccc21 | 12,469 |
O=C(CCn1nnc2ccccc2c1=O)Nc1ccccc1N1CCCC1 | 12,470 |
CC(SCc1noc(C2CC2)n1)C(=O)O | 12,471 |
CN(CCOc1cccc(F)c1)C(=O)CC1CSCCN1 | 12,472 |
COCCNc1ccc(C(=O)O)c(C)n1 | 12,473 |
NCC1CCN(C(=O)c2ccc(Oc3ccc(F)cc3F)cc2)C1 | 12,474 |
COC(=O)c1nc(C(NC(=O)OC(C)(C)C)C(C)C)oc1C | 12,475 |
C=C(Br)CNC(=O)COc1ccc(C#N)cc1 | 12,476 |
CC(C)CCn1ccc(NCc2nc(-c3cnn(C)c3)cs2)n1 | 12,477 |
CC(=O)N1CCN(C(=O)CCNC(=O)N2CCN(C3CCCC3)CC2)CC1 | 12,478 |
O=C(CCl)c1ccc(F)c(OC(F)F)c1S | 12,479 |
CC(CO)NC1CCCCC1C(C)(C)C | 12,480 |
COC(=O)c1ccc(C)c(S(=O)(=O)N2CCCC(C(=O)NCCN)C2)c1 | 12,481 |
CC(C)OC(=O)COC(=O)C12CCC(=O)N1c1ccccc1C(=O)N2C | 12,482 |
Cc1noc(C)c1CN1CCc2c(C(=O)NCCC3CCCC3)csc2C1 | 12,483 |
CCc1ccc(-c2nc3ccccn3c2/N=N\c2cccc(C)c2C)cc1 | 12,484 |
N[C@@H]1CCCC[C@@H]1c1nc(-c2ccccc2-n2cccn2)no1 | 12,485 |
CCOC(=O)c1ccc(CNC(=O)Nc2ccccc2C(C)CC)cc1 | 12,486 |
CCC(N)C(c1cnn(C)c1)N(C)CC(C)C | 12,487 |
CC(c1ccc(C(C)(C)C)cc1)N1CCCC(C(=O)NCCN)C1 | 12,488 |
Cc1cccc(CNC(=O)NCc2ccncc2)c1 | 12,489 |
CC1(C)[C@@H](O)[C@H]2CCCN(C(=O)CCOC3CCOCC3)[C@H]21 | 12,490 |
CCCCc1ccc(N2C(=O)C(Nc3ccc(OC)c(OC)c3)=C(Sc3ccccc3)C2=O)cc1 | 12,491 |
CC(C)C[C@H](CO)NC(=O)c1c[nH]c(=O)n1C | 12,492 |
Cc1ncn(CCC(=O)Nc2ccccc2)c(=O)c1C | 12,493 |
Cc1cccc(-c2nc(CCN(C)C(=O)c3cccs3)no2)c1 | 12,494 |
COCOc1ccc(NC(=O)N2CCc3c(ncn3-c3ccccc3)C2)cc1 | 12,495 |
COCCNC(=O)CNc1ncnc2sc(C)c(C)c12 | 12,496 |
COCCC(NC(=O)C(C)(C)C1CCCC1)C(=O)O | 12,497 |
COCC(C)CNC(=O)c1cc2ccccc2[nH]1 | 12,498 |
CS(=O)(=O)c1cccnc1NC1CC(c2cccc(Cl)c2)C1 | 12,499 |
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