smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
O=C(NC1CC12CCOCC2)c1nc(C(F)(F)F)n2ccncc12 | 9,400 |
CCCn1c(SCc2csc(CC(=O)Nc3ccccc3C)n2)nc2cc(Cl)ccc2c1=O | 9,401 |
CC(=Cc1ccccc1)CNC1CCCN(c2cccnn2)C1 | 9,402 |
CCc1cccc(CC)c1NC(=O)CSc1ccc([N+](=O)[O-])cc1F | 9,403 |
O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F | 9,404 |
Cc1ccccc1OCCCNC(=O)Nc1cc(F)ccc1F | 9,405 |
COc1ccc(C2CCN(C(=O)c3nc4n(n3)CCCN4)C2)cc1 | 9,406 |
COCCCN1C(=O)C(c2cccs2)=C(N2CCCC(C)C2)C1=O | 9,407 |
COC(=O)CCN(CCNC(C)=O)C(=O)Cc1ccccc1 | 9,408 |
CN(C(=O)CN)C(C)(C)CO | 9,409 |
Cn1nc(NCc2ccc(C#N)cc2F)nc1C(C)(C)C | 9,410 |
O=C(CN(Cc1ccccc1)c1ccccc1)NCc1ccc(Cl)cc1 | 9,411 |
CCN1CCc2c(sc(-n3cccc3)c2C(C)NC(=O)Nc2ccc(F)cc2)C1 | 9,412 |
CC(C)(C)OC(=O)N1CCC(Sc2ccc([N+](=O)[O-])cn2)CC1 | 9,413 |
O[C@@H]1COCC[C@H]1NC1CCN(C2CCCC2)CC1 | 9,414 |
CC(=NNc1ccc(S(C)(=O)=O)cc1)c1sc(C(C)(C)C)nc1C | 9,415 |
CCOc1cccc(C(=O)C2=C(O)C(=O)N(C3CCCC3)C2c2cccnc2)c1 | 9,416 |
CCCCn1ncc(NCCC(N)=O)c(Cl)c1=O | 9,417 |
Cc1ccc(-c2nn(CC(=O)Nc3cccc(Cl)c3C)c(=O)c3c2CCCC3)cc1C | 9,418 |
Nc1ccc(F)cc1S(=O)Cc1ccccc1 | 9,419 |
C[C@@H](CCN=[N+]=[N-])OC1CCCCO1 | 9,420 |
CCN(CC)Cc1nc2sc(C)c(C)c2c(=O)n1C(C)C(=O)OCC(C)C | 9,421 |
N=C(Nc1cccc(Cl)c1)Nc1nc(-c2cccs2)cc(C(F)(F)F)n1 | 9,422 |
Cc1ccccc1C(=O)Nc1ccc(C)c(S(N)(=O)=O)c1 | 9,423 |
COC1CC(NC(=O)c2conc2CN)C1(C)C | 9,424 |
CCCNc1ncnc2scc(-c3ccc(C(C)C)cc3)c12 | 9,425 |
CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccccc2)nc1C | 9,426 |
CCN(CCC#N)C(=O)Nc1ccc(C)nc1 | 9,427 |
Cc1ccc(-c2cnc(C3CC3)o2)cc1S(=O)(=O)N1CCCc2ccccc21 | 9,428 |
Cc1cccc(OCC(=O)N2C(C)C(=O)NC(C)C2C)c1 | 9,429 |
Cn1c(SCC(=O)Nc2ccc(I)cc2)nnc1-c1cccs1 | 9,430 |
CCc1n[nH]c2c1C(c1ccc(N(C)C)cc1)C(C#N)=C(N)O2 | 9,431 |
CC(C)c1nc(C(=O)NC2CCC(C(=O)O)CC2)nn1-c1ccccc1F | 9,432 |
CCC1CCCN(S(=O)(=O)c2csc(C(=O)O)c2)CC1 | 9,433 |
CCCNC(=O)C(C)NCc1ccc(F)c(Cl)c1 | 9,434 |
N#CCCN1CCCC(C(=O)NCCc2ccc(O)cc2)C1 | 9,435 |
COc1ccc([N+](=O)[O-])cc1NC(=S)NCCCNC=O | 9,436 |
Cc1ccc(N)c(OC2CCOCC2)n1 | 9,437 |
CC(C(=O)Nc1nc2cc(Cl)ccn2n1)C1CCCC1 | 9,438 |
CCCN(CCCl)Cc1ccc(Br)cc1F | 9,439 |
CC(C)COc1ccc(C2=C(Nc3ccc(F)cc3)C(=O)N(CC(C)C)C2=O)cc1 | 9,440 |
CC(C)(C)c1ccc(C(=O)ON=C2CCCCC2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 | 9,441 |
Cc1ccc(C(CN)CC(=O)O)nc1 | 9,442 |
CCNc1nc(N2CCOCC2)nc(-n2nc(C)cc2C)n1 | 9,443 |
COCC(Br)CNC(=O)c1snnc1C(C)C | 9,444 |
Cc1nnc2n1CC(CNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)C2 | 9,445 |
COc1cc(CN)c(OC(F)F)cc1[N+](=O)[O-] | 9,446 |
Cc1nn(C)c(C)c1C(=O)NCc1ccnc(-c2cccs2)c1 | 9,447 |
COC(=O)C1C(=O)C(C(=O)/C=C/c2ccco2)C(=O)CC1(C)C | 9,448 |
CC1(CO)CCN(C(=O)C(=O)NN)C1 | 9,449 |
Cn1cc(CCNc2nc(Cl)nnc2Cl)cn1 | 9,450 |
COc1nc(-c2ccccc2)nc(Cl)c1NC(=O)C(C)(C)C | 9,451 |
COc1ccc(C)cc1CN1CCN(c2nccc3ncncc23)CC1 | 9,452 |
OB(O)c1cc(C(F)F)cc(OC(F)(F)F)c1F | 9,453 |
CCOc1ccc(N2C(=O)CSC2c2ccccc2NC(=O)c2cccc(C(F)(F)F)c2)cc1 | 9,454 |
CC1(CC(=O)C2CCCCS2)CCCC1 | 9,455 |
O=C(Cc1ccccc1)Nc1ccc([C@H]2OCC(=O)N(Cc3ccccc3)[C@@H]2CO)cc1 | 9,456 |
CCNCc1cccc2c1ccn2CC(C)O | 9,457 |
CC(c1ccncc1)C(O)CC(C)(C)C | 9,458 |
CCN(CCC#N)c1cnnc2ccccc12 | 9,459 |
CN(Cc1cccc(F)c1)C(=O)Nc1ccccc1C1CCC(=O)N1 | 9,460 |
Cc1c(C(=O)N2CCNCC2)nnn1-c1cccc([N+](=O)[O-])c1 | 9,461 |
C=CC(=O)N1CCC(C(=O)N2CCC(C3NC(=O)C3(C)C)CC2)CC1 | 9,462 |
COc1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccc(C)c(C)c1 | 9,463 |
CCc1cccc(NC(=O)CSc2nccc(-c3ccc(C)c(C)c3)n2)c1 | 9,464 |
CCOc1nnc(CN(C)CC2CCN(CC(C)O)CC2)s1 | 9,465 |
Cc1cc(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2F)c(C)n1C | 9,466 |
CCOc1oc(C(=O)NC)nc1C | 9,467 |
CC(NC(=O)Cc1ccc(-n2cccc2)cc1)c1ccccc1 | 9,468 |
Cc1ccc(Cl)cc1NC(=O)COC(=O)C1CCCC1 | 9,469 |
NCCOCC(=O)N1CCCSCC1 | 9,470 |
COc1cncc(-c2ccc(N)cn2)c1 | 9,471 |
Cc1c(C(=O)N2CCC3(CC2)CNC3)nnn1Cc1ccc(F)cc1 | 9,472 |
CCc1n[nH]c(Cl)c1CN1CCN(C(=O)C(C)(C)C)CC1 | 9,473 |
CCC(C)(CCl)NC(=O)c1csc2ccccc12 | 9,474 |
CCOc1cccnc1N1CCN(CC(=O)N2CCCCC2)CC1 | 9,475 |
CCCn1c(CCCCl)nc2cc(Br)ccc21 | 9,476 |
Cc1cc(C(=O)N2CCCC(c3nccn3CC(N)=O)C2)c2ccccc2n1 | 9,477 |
Cc1nn2ncccc2c1C(=O)N1CCCN(c2nc3ccccc3s2)CC1 | 9,478 |
COC(=O)c1ccc(C2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCN2CCOCC2)cc1 | 9,479 |
O=C(c1cccs1)N1CCCC(C(F)(F)F)C1 | 9,480 |
Fc1c(Cl)ccc(OC2CC(Br)C2)c1F | 9,481 |
COc1ccccc1Nc1sc(C(=O)c2ccc(C)cc2C)c(N)c1S(=O)(=O)c1ccccc1 | 9,482 |
CC(NS(C)(=O)=O)C1CCOCC1 | 9,483 |
O=C(NC1CC1)c1ccc(CN2C(=O)C3CCCN3C(=O)c3ccccc32)cc1 | 9,484 |
O=C(Nc1c(F)cc(Br)cc1F)NC1CC12CCOCC2 | 9,485 |
C/C(Cl)=C/Cn1c(N/N=C2/C(=O)Nc3ccccc32)nc2c1c(=O)[nH]c(=O)n2C | 9,486 |
CCCNC(=O)N1CCC(NC(=O)c2cc3ccccc3oc2=O)CC1 | 9,487 |
CN(C)S(=O)(=O)N1CCN(Cc2ccc(S(=O)(=O)N3CCCC3)o2)CC1 | 9,488 |
Cc1cc(COC(=O)CCc2nc3ccccc3c(=O)[nH]2)no1 | 9,489 |
COCCN1C(=O)c2ccccc2C(C(=O)Nc2ccc(F)c(Cl)c2)C1c1cn(C)c2ccccc12 | 9,490 |
CNCC(O)CSc1nnc2n1CCCCC2 | 9,491 |
CC(NS(=O)(=O)c1cccc(Cl)c1F)C(=O)O | 9,492 |
O=C(c1cnc(C2CC2)nc1)N1CCCC1c1cnccn1 | 9,493 |
C(=N/Nc1ncnc2[nH]cnc12)\c1ccc2c(c1)OCO2 | 9,494 |
NC1(C(F)(F)F)CCC(C(=O)O)CC1 | 9,495 |
CC(NC(=O)NCc1cc(F)cc2c1OCOC2)C1=CCN(C)CC1 | 9,496 |
CC(C)CCCOCc1ccc(F)cc1CN | 9,497 |
CC1(C)CN(C(=O)C2CCOC2)CC1N | 9,498 |
Nc1cc(-c2nnc3ccncn23)c(F)cc1F | 9,499 |
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