smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
CN(C)CCNC(=O)c1ccc(Br)cc1O | 5,400 |
CCOC(=O)c1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1 | 5,401 |
Cc1ccc(B(O)O)c([N+](=O)[O-])c1OC(F)F | 5,402 |
Clc1nccnc1NCC1CCC1 | 5,403 |
CCC(=O)N1CCc2ccccc2C1C(=O)N1CCN(C2CCCCC2)CC1 | 5,404 |
COc1ccc(C(O)CNc2cc(N3CCCC3CO)ncn2)cc1 | 5,405 |
CCN1CCC(C)CC1C(=O)O | 5,406 |
CCN1CCN(CCCCCNC(=O)c2ccc(F)c(F)c2)CC1 | 5,407 |
COc1cc(/C=N\NC(=O)Cc2ccc(O)cc2)ccc1OCc1ccccc1F | 5,408 |
CS(=O)(=O)c1ccc(OCCCC(=O)NCC2CCCN2)cc1 | 5,409 |
CC1(CNC(=O)C(C)(C)C(N)=S)CCCO1 | 5,410 |
CCNCCCNC(=O)c1cccc(Br)c1Cl | 5,411 |
O=C(c1ccc2cccnc2c1O)N1CC(CC(F)F)C1 | 5,412 |
CC(Sc1cc(C#N)ccn1)C(=O)NCCc1ccc(F)cc1 | 5,413 |
CCNc1cc(N2CCSC(C)C2)nc(CC)n1 | 5,414 |
COC(=O)CC(c1ccc(O)c(OC)c1)c1c(O)cc(C)n(CC(=O)O)c1=O | 5,415 |
Cc1nc(CN2CCCCC(S(C)(=O)=O)C2)sc1C(C)(C)C | 5,416 |
CCCn1ccnc1Sc1c([N+](=O)[O-])ncn1C | 5,417 |
O=C(CN1CCCOc2ccccc21)Nc1ccc(F)c(F)c1 | 5,418 |
Cc1ccc(C(=O)CC2(O)C(=O)N(CN3CCCCCC3)c3ccccc32)cc1 | 5,419 |
CCCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3nccs3)[nH]c2=O)cc1 | 5,420 |
Cc1ccc(-[n+]2c(-c3ccccc3)cn3ccccc32)cc1 | 5,421 |
Cc1ccc(-c2noc(CCc3ccc(C#N)cc3)n2)cc1F | 5,422 |
COC(C)C(O)Cc1csc(C)n1 | 5,423 |
COc1cc(Br)c(/C=C2/C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)cc1OC | 5,424 |
O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1)c1cccnc1 | 5,425 |
COc1ccc(CN(C)C(=O)C23CC4CC(CC(C4)C2)C3)cc1F | 5,426 |
CCONS(=O)(=O)c1ccc(I)c(C(=O)O)c1 | 5,427 |
Cc1cc([N+](=O)[O-])c(C)cc1NC(=O)N1CCCCCC1 | 5,428 |
CCc1ccc(NC(=O)CNC(=O)c2ccc(Br)cc2)cc1 | 5,429 |
Cc1cccc(C(=O)NC2CCN(C(=O)Cc3nnn(C(C)(C)C)n3)CC2)c1 | 5,430 |
N#Cc1ccc(N2CCC([C@@H]3CN(C(=O)c4cccs4)C[C@H]3C(N)=O)CC2)cc1C(F)(F)F | 5,431 |
CCOc1cc(C2C(c3cc(Cl)cc(OC)c3OC)=C(O)C(=O)N2c2cccc(C)c2C)ccc1OC(C)C | 5,432 |
NCc1ncc(Cl)cc1Cl | 5,433 |
COc1cc(C)c(S(=O)(=O)NCCN(C(C)=O)c2ccccc2F)cc1C | 5,434 |
Cn1cc(-c2nc(C(=O)N=c3sccn3Cc3ccccc3)cs2)cn1 | 5,435 |
CCOC(=O)C1=C(CC)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(OC)cc1OC | 5,436 |
CCOc1cc(CC(=O)OC)c(Br)cc1C#N | 5,437 |
CCC1(c2nnc(CNCC(C)C)s2)CCCC1 | 5,438 |
CC(=O)CCS(=O)CC(=O)Nc1ccccn1 | 5,439 |
C=CCn1nncc1C(Cl)COC | 5,440 |
O=C(Nc1c[nH]nn1)C1=CCCC1 | 5,441 |
O=C(NCc1ccnc(-n2cccn2)c1)NC1CCCCNC1=O | 5,442 |
C[C@@H](NC#N)c1cccc(F)c1 | 5,443 |
CCC(CC)NC(=O)c1ccc(N2CCC(C)CC2)c([N+](=O)[O-])c1 | 5,444 |
CCN(CC)CCOC(=O)c1ccc(NCCC(=O)c2ccc(OC)cc2)cc1 | 5,445 |
C=C(Cl)C(=O)N1CCN(S(N)(=O)=O)CC1 | 5,446 |
COC(C)C(=O)NC(C(N)=NO)c1ccccc1 | 5,447 |
Nc1nccn1Cc1csc(Br)c1 | 5,448 |
NC[C@@H](N)c1ccc(C(F)(F)F)c(F)c1 | 5,449 |
Cc1ccc2cccc(S(=O)(=O)N(C)CC3CCN(C)C3)c2n1 | 5,450 |
CCc1ccccc1NC(=O)c1ccc(C(N)=O)nc1 | 5,451 |
O=C(Nc1ccccc1F)c1ccc(-c2ccc(Br)cc2)o1 | 5,452 |
CC(C)Cn1c(-c2cccs2)nc2c(c(=O)c3ccccc3n2C)c1=O | 5,453 |
Cc1cc(C=O)ccc1Oc1ccccc1I | 5,454 |
O=C(c1ccc(Cl)s1)N1CCC[C@@H]1CCc1ccccn1 | 5,455 |
COc1cccc(C2c3ccccc3CCN2CC(=O)Nc2cc(C)on2)c1 | 5,456 |
CC(C)n1ncnc1NCc1csc(C(C)(C)C)n1 | 5,457 |
CCC(=O)[C@@H]1CCCN1C(=O)CCC(=O)c1ccc2c(c1)OCCCO2 | 5,458 |
CCc1nnc(S)n1/N=C\c1ccccc1OCc1ccccc1 | 5,459 |
CCC(C)(C)NCc1ccc(OC)c(F)c1 | 5,460 |
O=C(O)c1ccc(CNc2ccccc2I)nc1 | 5,461 |
CN(C)c1ccc(NC(=O)C2CC2)cc1CN(Cc1cccc(F)c1)C(=O)c1ccccc1Cl | 5,462 |
CCN(CC)S(=O)(=O)c1cccc(C(=O)N2CCNCC2C)c1 | 5,463 |
COc1ccc(N(CC(=O)N/N=C/c2ccco2)S(=O)(=O)c2ccccc2)cc1 | 5,464 |
Cc1cc(C(O)C(F)(F)C(F)(F)F)cc(C)c1F | 5,465 |
CC(C)Cn1ncnc1CN(C)CCO | 5,466 |
CCOC(=O)C1=CC2(SC(C(=O)OC)=C(C(=O)OC)S2)C2=C(S1)C(C)(C)Nc1ccc(OCC)cc12 | 5,467 |
CC(C)(C)c1ccc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cc1 | 5,468 |
Cc1cc(C)nc(SC2=C(Nc3ccc(C#N)cc3)C(=O)N(c3ccc(N4CCCCC4)cc3)C2=O)n1 | 5,469 |
CCC(CC#N)C(=O)c1cccc(C(F)F)c1 | 5,470 |
O=C1Nc2ccccc2C1=NNc1cccc(Cl)c1 | 5,471 |
CC(C)(C)c1noc(-c2ccccc2C(=O)N[C@@H]2C[C@H]3CC[C@@H]2O3)n1 | 5,472 |
Nc1cc(Oc2ccc(Br)cc2Br)nc(N)n1 | 5,473 |
O=C(O)CON=C1CCOCC1 | 5,474 |
CN(Cc1ccncc1)C1CCCN(c2ccccn2)C1 | 5,475 |
COc1ccc(Cl)cc1N1C(=O)C(O)=C(c2cc(Cl)c(OC)c(OC)c2)C1c1ccc([N+](=O)[O-])o1 | 5,476 |
Cc1ccc(Cl)cc1N/C=C(/C#N)C(=O)N1CC(C)OC(C)C1 | 5,477 |
CC1(O)CCCC1C(N)=S | 5,478 |
Cc1c(C(=O)N2CCCC2c2ccc(O)cc2)cnn1CC(C)C | 5,479 |
Cc1cc(C(C)NC(=O)c2cc3ccc(Br)c(F)c3[nH]2)on1 | 5,480 |
Cc1ccc(NC(=O)CNc2ccc(Br)cc2C)cc1C | 5,481 |
COCC(C)(NC(=O)c1ccc(OCC2CCCO2)cc1)C(=O)O | 5,482 |
CCc1cccc(C)c1NC(=O)C1CCc2nc3ccc(C)cn3c2C1 | 5,483 |
Cc1cccc(NC(=O)c2cc3sc4ccccc4c3s2)c1C | 5,484 |
COCCN1CCN(CCC(=O)N2CCc3ccccc32)CC1C | 5,485 |
CC1Cn2nc(CO)cc2CN1CC(=O)O | 5,486 |
CN(Cc1ccc(Cl)cc1)c1ncc(C(=O)O)c(CCc2ccccc2)n1 | 5,487 |
CCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OCCOc1cc(C)cc(CC)c1 | 5,488 |
O=C(O)C1CCC(C(=O)N2CCc3c2cccc3[N+](=O)[O-])CC1 | 5,489 |
CC(C)N(Cc1ccccc1)C(=O)c1ccc(C(F)(F)F)cc1 | 5,490 |
COCCCCn1ccc(C(C)=O)c1 | 5,491 |
N#Cc1cc(C(=O)N2CCC(O)(CN3CCCCC3)CC2)c[nH]1 | 5,492 |
Cc1nnc(-c2cccc(C#N)c2)n1COC(=O)C(C)(C)C | 5,493 |
CCCNC(=O)CN(C)Cn1nc(-c2ccncc2)n(CC)c1=S | 5,494 |
CN1CCCC(NC(=O)NCC(C)(C)C(=O)O)C1 | 5,495 |
Cc1c[nH]c(CNc2ncnc3c2cnn3C(C)(C)C)n1 | 5,496 |
COC(=O)c1cccc2nc3c(C(=O)OC)cccc3nc12 | 5,497 |
CCOc1ccccc1C(=O)N1CCN(S(=O)(=O)c2c(C)nn(Cc3ccccc3)c2C)CC1 | 5,498 |
CC(O)CN(C)CCC(=O)Nc1cccc(N)c1 | 5,499 |
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