smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
CC(C)(C)C1CCC(N)(Cc2cccnc2)CC1 | 7,400 |
Cc1ccc(O)c(CN[C@H](C)C2CCCC2)c1 | 7,401 |
CCC(CC)(CNC(=O)c1ccc(COC)cc1)C(=O)O | 7,402 |
N#CCc1c(F)ccc(C(F)F)c1Br | 7,403 |
O=C(Nc1cc(Cl)ccc1O)C(=O)Nc1ccccc1F | 7,404 |
Cc1ccc(Cl)cc1NC(=O)C(=O)Nc1ccc(F)c(Cl)c1 | 7,405 |
O=C(Nc1cc2n(n1)CCOC2)C1CN(Cc2ccccc2)CCO1 | 7,406 |
COc1ccc(CSc2nncn2N)cc1[N+](=O)[O-] | 7,407 |
Cn1ncc(C2CCC2)c1C(=O)Nc1ncc(-c2ccc(Cl)cc2)s1 | 7,408 |
O=C(NC1CCCc2cc(OC(F)F)ccc21)C1COc2ccccc2O1 | 7,409 |
CCCn1c(=O)n(Cc2cc(-c3ccco3)on2)c2ccccc21 | 7,410 |
Cc1ccc2[nH]c(=O)c(CN(Cc3ccccc3Cl)C(=O)Nc3ccc(F)cc3)cc2c1 | 7,411 |
C[C@H]1CN(C2CCOCC2)CCN1C(=O)Nc1ccccc1 | 7,412 |
NC(=O)c1cc([N+](=O)[O-])c(Br)cc1F | 7,413 |
Cc1ccc(N2CCCC(N)C2=O)c(C)n1 | 7,414 |
Cc1nc(C)c(C(=O)N2CCC(CCN(C)C)C2)o1 | 7,415 |
O=C(O)c1cn[nH]c1-c1cc2ccccc2o1 | 7,416 |
COc1cccc(CN2CCN(C(=O)c3cnn(CCF)c3)CC2)c1 | 7,417 |
CC(=O)Nc1cc2c3c(c1)C(c1ccccc1)CCN3CCC2c1ccccc1 | 7,418 |
CCCNC(=O)NC(=O)CN(C)C1(C(=O)OC)CC(OC)C1 | 7,419 |
O=C(NCc1ccccc1)c1ccc2c(c1)CC(=O)N2Cc1ccc(F)cc1 | 7,420 |
Cc1ccc(C)c(CC(C)(C(=O)O)C2CC2)c1 | 7,421 |
CC1OCCC1(C)CCl | 7,422 |
CCOc1ccc(NC(=O)NCC2(O)CCCc3occc32)cc1 | 7,423 |
Cc1nc(C(=O)NC2CN(C)Cc3ccccc32)nn1C | 7,424 |
CC1CN(C(=O)Cn2ccc(=O)n(C)c2=O)CC(CO)O1 | 7,425 |
Cc1ccc(C(O)CNC(=O)Nc2c(F)cccc2F)o1 | 7,426 |
CCN1CC(C(=O)Nc2ccccc2-c2cccs2)CC1=O | 7,427 |
O=[N+]([O-])c1cc(O)ccc1NCc1cccs1 | 7,428 |
COc1ccccc1-c1nc(COC(=O)c2nnn(-c3ccc(C)c(C)c3)c2C)c(C)o1 | 7,429 |
O=C(N[C@H]1CCCNC1)N1CCS(=O)(=O)C2(CCCCC2)C1 | 7,430 |
CCCCOc1cccc(C2C(c3ccc(OCC)c(OCC)c3)=C(O)C(=O)N2c2cccc3ccccc23)c1 | 7,431 |
OC1(CN2CCOC(CCc3ccncn3)C2)CCCCC1 | 7,432 |
COc1cccnc1C(=O)NCc1cc2c(nc1OC)CN(C1CCCC1)C2=O | 7,433 |
Cn1nnc2cc(C(=O)N3CCOCC(C4CCC4)C3)cnc21 | 7,434 |
O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ncc([N+](=O)[O-])cc1O | 7,435 |
Cn1c(=O)oc2cccc(NC(=O)C(C)(C)C)c21 | 7,436 |
Cc1cc(C)n(-c2nc(C)c(Br)c(=O)[nH]2)n1 | 7,437 |
CCOc1cc(OCC)cc(C(=O)N2CCC(NC(=O)NCc3ccc(Cl)cc3)CC2)c1 | 7,438 |
COc1ccccc1CCNC(=O)c1cccc(C(=O)Nc2ccccc2)c1 | 7,439 |
COc1cc(C)c(CN(C)C(=O)c2cc(C)ccn2)cc1OC | 7,440 |
CCCCCC1CCC(C(=O)Oc2ccc(OC(F)F)cc2)CC1 | 7,441 |
COCC(N)C(=O)N1CCCC1c1cccc(OC)c1 | 7,442 |
CSc1ccc([C@@H](N)[C@@H](C)O)cc1 | 7,443 |
Cc1ccc(-n2ccc(CO)n2)c([N+](=O)[O-])c1 | 7,444 |
NCCNc1ccnc(Nc2ccc(F)cc2)n1 | 7,445 |
Cc1cc(=O)cc(C(=O)NCCc2noc(C3CCCC3)n2)[nH]1 | 7,446 |
COc1cccc(-c2noc(CC3COCCN3)n2)c1 | 7,447 |
CCCC(=O)Nc1ccc(N2CCN(c3ccc(OC)cc3)CC2)nn1 | 7,448 |
CC(=O)N(CC(=O)Nc1ccc(Cl)cc1C)c1ccc(OC(C)C)cc1 | 7,449 |
CCCCN(C)C(=O)c1nc(C(=O)NCc2ccc(OC)cc2)n2c1CCCC2 | 7,450 |
CCC(=CCSc1cc(F)ccc1F)C(=O)OC | 7,451 |
CCOCCNc1ncnc(NN)c1OC | 7,452 |
COCC(N)C(=O)Nc1ccc(SC2CCCCC2)cc1C | 7,453 |
CCNC1CSCc2c(F)ccc(Br)c21 | 7,454 |
CNc1ccc(C(=O)NCc2nn(C)cc2Cl)nc1 | 7,455 |
O=C(O)C1CCc2cn[nH]c2C1 | 7,456 |
Cc1noc(C)c1CCNC1CCc2cc(F)ccc21 | 7,457 |
O=C1NCCN(C(=O)c2ncccc2O)C1CC1CCCCC1 | 7,458 |
CCCNC(=O)Nc1ccc2c(c1)CCC(=O)N2C | 7,459 |
Cc1ccc(-c2cc(C(=O)N3CCCC3)n[nH]2)cc1S(=O)(=O)NCc1ccco1 | 7,460 |
O=C(NCC(c1ccccc1)N1CCCC1)C1=C(c2ccccc2)SCCO1 | 7,461 |
COc1cccc(C(NC(=O)C2CC2)C(=O)O)c1 | 7,462 |
Cc1cc(C(=O)N[C@@H](C)C(=O)N2CCCC2)c2ncccc2c1 | 7,463 |
CCc1cc(C(F)(F)F)c2c(C3CCN(C(=O)c4ccccn4)CC3)noc2n1 | 7,464 |
Cc1ccc(NC(=O)/C(=C\c2ccc3c(c2)n(C)c(=O)n3C)Sc2ccc(C)cc2)cc1 | 7,465 |
Cc1c(OC(F)(F)F)cnc(CF)c1[N+](=O)[O-] | 7,466 |
O=C(CBr)c1c(S)ccc(OC(F)(F)F)c1Br | 7,467 |
Cc1sc(-c2ccno2)cc1S(=O)(=O)NCC1(Cn2cccn2)CC1 | 7,468 |
COCCNCC(=O)Nc1ccc2c(ccn2CCN2CCOCC2)c1 | 7,469 |
COCc1ccc(C2COCCN2c2nc(C(C)(C)C)ns2)o1 | 7,470 |
Cc1cc(C(=O)O)ccc1NC(=O)CN1CCNC(C)C1 | 7,471 |
COc1ccc2c(c1)OC(C)(C)CN(C(=O)CCc1ccon1)C2 | 7,472 |
CC(Nc1ccc(N2CCOCC2)cc1)C(=O)Nc1ccccc1-c1ccccc1 | 7,473 |
CCCN(CCC)c1ncnc2c(OC)c(OC)ccc12 | 7,474 |
CCC(C)(O)c1cc(N)ccc1F | 7,475 |
COc1ccc(C2CCCN2S(=O)(=O)N2CCOC(C)(C)C2)cc1 | 7,476 |
O=C(O)C(F)Oc1ccccc1 | 7,477 |
COC1(OC)CCN(Cc2nc(-c3cc(F)c(F)c(F)c3)no2)CC1O | 7,478 |
Cc1cnn(C)c1CNC1CCc2ncc(Br)n2C1 | 7,479 |
COCC(=O)N1CCN(Cc2cccc(Cl)c2F)CC1 | 7,480 |
CCOc1ccc(CBr)c(OC(F)(F)F)c1CC(=O)OC | 7,481 |
COC(=O)c1sccc1NC(=O)N1CCN(c2nc3cccnc3n(C)c2=O)CC1 | 7,482 |
CC1CC(C(=O)NC(C)(C)C(=O)NCC2CCCC2)CCC1=O | 7,483 |
Cc1cc(Cl)ccc1OC(C)C(=O)Nc1ccc(F)cc1Cl | 7,484 |
CCCCOCCOC(=O)c1cccc(NC(=O)c2ccc(C)cc2)c1 | 7,485 |
CCNc1cc(C)nc(C2(OC)CCCC2)n1 | 7,486 |
O=C1CCNc2cnccc2N1 | 7,487 |
COc1cc(CNCc2ccccc2F)ccn1 | 7,488 |
CN(C(=O)c1cc2sccc2[nH]1)C1CCCN(C2Cc3ccccc3C2)C1 | 7,489 |
CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc(OC)c(Cl)c2)c1 | 7,490 |
Cc1nc(CC(O)c2ccccc2N)sc1C | 7,491 |
O=C1Nc2ccccc2C1c1ccccc1 | 7,492 |
COc1cc(OC)nc(N2CC(O)C2)n1 | 7,493 |
O=C1Nc2ccccc2/C1=C/Nc1cccnc1 | 7,494 |
CC(C)Oc1cccc(-c2ccc(N3CCSCC3)nn2)c1 | 7,495 |
CSCc1ccc(C(=O)NC(C(=O)O)C2CC2)o1 | 7,496 |
Cc1cc(C(=O)O)cc(C#N)c1Br | 7,497 |
C=C(Cl)CNc1ccc(Br)cc1F | 7,498 |
CC1(CCc2ccccc2)CCN(C(=O)Cn2cc(C(=O)O)nn2)C1 | 7,499 |
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