smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
CN1CCC2(CCN(C(=O)c3c[nH]c4ncccc34)CC2)C1=O | 10,400 |
Clc1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc1 | 10,401 |
CCCNC(=O)N1CCC(n2cc(CN3CCCC3c3ccccn3)nn2)CC1 | 10,402 |
Cc1ccc(NCC(O)Cn2cccn2)c(Cl)c1 | 10,403 |
CC(NC(=O)CN1CCCC(C(=O)Nc2ccccc2)C1)c1ccc2c(c1)OCO2 | 10,404 |
Cc1cc([N+](=O)[O-])ccc1NC(=O)CCC(=O)N1CCCC1 | 10,405 |
NCCCCCCn1ccccc1=O | 10,406 |
c1ccc(SC2CCCc3ccccc32)nc1 | 10,407 |
COC(CNC(=O)OCC1c2ccccc2-c2ccccc21)CC(=O)N(C)CCC(=O)O | 10,408 |
N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3Cl)C2)C1c1ccc(Cl)cc1 | 10,409 |
CN(Cc1cscn1)C(=O)c1cc(Br)cc2[nH]c(=O)[nH]c12 | 10,410 |
CC(C)CC(CO)NC(=O)N1CCCCCC1 | 10,411 |
CC1CC(NS(=O)(=O)C[C@@H]2OCC[C@@H]2C)C1 | 10,412 |
COc1ccc(CN(CCO)C(=O)c2ccc(C)nc2)cc1 | 10,413 |
COc1ccc(CCNc2ccc(C(=O)NCc3ccccc3OC)nn2)cc1 | 10,414 |
Cn1cc(CNc2ccc(Cl)nn2)cn1 | 10,415 |
COc1cccc(C(=O)Cn2cncn2)c1 | 10,416 |
Cc1nc(CN2C[C@@H](F)C[C@H]2CN(C)C(=O)c2cccn2C)no1 | 10,417 |
Cc1coc2ccc(NC(=O)[C@H]3CCCC(=O)N3)cc12 | 10,418 |
O=C(NCCOc1ccccc1)C1Nc2ccccc2S(=O)(=O)N1 | 10,419 |
CCN(CC1COc2ccccc2O1)C(=O)NCc1ccc(CS(=O)(=O)NC)cc1 | 10,420 |
CN(Cc1ccc(OC(F)F)cc1)C(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 | 10,421 |
CC(N)CC(=O)N1CC(=O)NC2CCCCC21 | 10,422 |
CCC(=O)Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1 | 10,423 |
Cc1c(NC(=O)CCC2CCNC2)cccc1S(=O)(=O)NC(C)(C)C | 10,424 |
CCN(CC)c1ccc(C=O)c(OC(=O)c2ccc([N+](=O)[O-])cc2)c1 | 10,425 |
NNC(=O)CCN1CCOCC1 | 10,426 |
COc1ccc(N)c(S(=O)(=O)C(F)(F)F)c1 | 10,427 |
O=C(NCc1cccnc1)Nc1ccc(Br)cc1Br | 10,428 |
CCOC(=O)C1CCC(CNC(=O)N2CCCC2c2ccccc2Cl)CC1 | 10,429 |
Cn1ncc2c1CC(C)(C)CN(C(=O)c1cccc3c1NC(=O)CO3)C2 | 10,430 |
O=C(NC1COC2(CNC2)C1)C1NCCc2ccccc21 | 10,431 |
Cc1nc(C2CCCCN2C(=O)C2CCCCC2)nc2c1CC(=O)N2CC1CCCCC1 | 10,432 |
Cc1cc(-c2csc(Nc3cccc(C(=O)O)c3)n2)ccc1F | 10,433 |
CCC1(CC)CCN(CCN=[N+]=[N-])C1 | 10,434 |
O=S(=O)(c1cnc(C2OCCO2)s1)N1CCCC2CC21 | 10,435 |
CC(C)c1nc(N2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)no1 | 10,436 |
c1ccc2cc(CN3CCOCC3)ccc2c1 | 10,437 |
COc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2S(=O)(=O)c2cccc(F)c2)cc1 | 10,438 |
Cc1noc(C2CCC(Nc3cc4c(cn3)CCCC4)CC2)n1 | 10,439 |
O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)N(Cc1ccccc1)CC(F)(F)F | 10,440 |
O=C1C(Cl)=C(Nc2ccc(Oc3ccccc3)cc2)C(=O)N1c1ccc2ccccc2c1 | 10,441 |
CS(=O)(=O)CCCS(=O)(=O)N1CCN(C2CCCCC2)CC1 | 10,442 |
NCC1CNC(=O)N1 | 10,443 |
CC(NC(=O)CCC1CCNCC1)c1ccccc1OC(F)F | 10,444 |
CC(C)Oc1nc(Cl)nc(N(C)Cc2ccccc2)n1 | 10,445 |
O=C(CSc1nc2cccnc2n1-c1ccc(F)cc1)N1CCCC1 | 10,446 |
CCN1CCc2[nH]cnc2C12CCN(C(=O)Cc1ccc3c(c1)OCO3)CC2 | 10,447 |
N#CCc1ccccc1C(=O)Nc1cnn(CC(=O)NC2CC2)c1 | 10,448 |
CC1CCCC(NC(=O)c2cccc(-n3nnnc3N)c2)CC1 | 10,449 |
COC(=O)c1c(CBr)ccc(C(F)F)c1C#N | 10,450 |
CCCCOc1ccc(C2C(c3ccc(F)cc3)=C(O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1 | 10,451 |
CC(C)Oc1cccc(C(N)CN(C)C)c1 | 10,452 |
CC(C)Cc1nc(-c2c[nH]c(C(=O)O)c2)cs1 | 10,453 |
CC(OC(C)(C)C)C(=O)Nc1ccccc1CN | 10,454 |
CCNCC(=O)NCc1nc(C)c(C(=O)O)s1 | 10,455 |
COc1ccc(-c2ccccc2NC(=O)C2CCCN2CCCC(F)(F)F)cc1 | 10,456 |
CCOc1ccc(NC(=O)CCCC(=O)N(C)c2ccccc2)cc1 | 10,457 |
Cc1csc(CCNS(=O)(=O)c2cnc3cccnn23)n1 | 10,458 |
CC1CCCC(C)N1C(=O)N(C)C1CS(=O)(=O)c2ccccc21 | 10,459 |
COc1cccc(CN(C)CC2CCCC2=O)c1 | 10,460 |
CCNc1ncc(CN2CCC(C(C)(C)C)C2)s1 | 10,461 |
Cc1cc(C)n2nc(SCC(=O)NC(C)(C)C)nc2n1 | 10,462 |
Cc1ccc(CNC(=O)Cn2c(=O)n(C)c(=O)c3c2c(-c2ccccc2)cn3C)cc1 | 10,463 |
COC(OC)C(=O)c1cnc2ccccc2c1 | 10,464 |
CC(C)CC(C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O | 10,465 |
C#CCC(N)C(=O)N(C)C(C)c1ccccc1O | 10,466 |
COc1ccc(CN(C(=O)C2CCC2)C2CCCC2)cc1OC(C)C | 10,467 |
NNc1ccnc(COCCCC(F)(F)F)c1 | 10,468 |
Cc1sc(N(C)Cc2ccccc2)nc1C(C)N | 10,469 |
COc1ccc(C2C(c3ccc(OC)c(OC)c3)=C(O)C(=O)N2c2cccc(N(C)C)c2)cc1 | 10,470 |
O=C(Nc1nnns1)c1ccccc1Br | 10,471 |
CCCNC(=O)CNc1ccnc(N)c1 | 10,472 |
COCC(NC(=O)c1ccc(C(=O)O)cc1)C1CC1 | 10,473 |
COC(=O)c1ccccc1N1C(=O)C(O)=C(c2cccc(OCC(C)C)c2)C1c1sccc1C | 10,474 |
CC(C)C(CN(C)C)NC(=O)CC1CCCCN1 | 10,475 |
CC1CN(C(=O)c2ccc(CNC(=O)N3CCN[C@@H](C)C3)cc2)CC(C)O1 | 10,476 |
Cn1ccnc1SCc1nc(C(C)(C)NC(=O)OC(C)(C)C)no1 | 10,477 |
COc1cc(Cl)c(S(=O)(=O)NCc2nonc2C)cc1Cl | 10,478 |
Cc1ocnc1CNC(=O)C1Cc2ccccc2NC1=O | 10,479 |
CCOC(=O)C1CCN(C(=O)CSc2nc3cc(C)[nH]c3c(=O)n2CC(C)C)CC1 | 10,480 |
CN1CCCC1CCOc1ccc(N)cc1I | 10,481 |
CCc1nnc(SCC(=O)Nc2ccccc2I)o1 | 10,482 |
CCOC(=O)C1(C2(O)CCOC2)CCOC1 | 10,483 |
COc1cccc(C(C)N2CCCC(NS(C)(=O)=O)C2)c1 | 10,484 |
C#CCC(NC(=O)c1ccc(OC)nc1)C(=O)O | 10,485 |
CC(=O)N1CCN=C1SCc1ccc(Br)cc1 | 10,486 |
COCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)C1c1cccc(C)c1 | 10,487 |
NC1CCCOC1C1CCN(C(=O)NCC2CCN(C3CC3)CC2)CC1 | 10,488 |
O=CC1=C(N2CCOCC2)/C(=C/c2ccc([N+](=O)[O-])cc2)CC1 | 10,489 |
Brc1ccc(C2CC2)cn1 | 10,490 |
N#Cc1ccc(N)c(NCCCn2ccnc2)c1 | 10,491 |
O=S1(=O)CCC(NCCCO)CC1 | 10,492 |
O=C(NC1CCOC2(CCSC2)C1)c1sccc1-n1ccnn1 | 10,493 |
COc1cc(/C=N/NC(=O)c2cccc(F)c2)ccc1OC(=O)c1ccc(Cl)cc1Cl | 10,494 |
CNC(=O)CC1C(=O)NCCN1Cc1nn(C)c2cccc(Cl)c12 | 10,495 |
COc1cc(OC)cc(C(=O)N2CCCN(C(C)=O)CC2)c1 | 10,496 |
Cn1nccc1CCC(=O)N1CCCC(C2(O)CC2)C1 | 10,497 |
CC(NC(=O)c1ncc(Cl)c(Cl)c1Cl)c1ccccc1 | 10,498 |
CC(O)CN(C)c1ncc(I)cc1F | 10,499 |
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