smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
Cn1c(=O)c(C(=O)NCc2ccco2)nn(-c2ccc(F)cc2)c1=O | 3,400 |
N#Cc1ccc(C=O)c(I)c1C(F)(F)F | 3,401 |
CO/C(=C/c1ccc(OC)c(Cl)c1)C(=O)O | 3,402 |
CCOC(=O)c1c(NC(=O)c2ccc(CSC)cc2)sc(C(=O)N(C)C)c1C | 3,403 |
CCOc1ccc(C(=O)CBr)c(N)c1Br | 3,404 |
Cc1nc(Nc2ccc(C#N)cc2)cc(C(=O)N2c3ccccc3CC2C)n1 | 3,405 |
COC1C(C)C(NC(=O)N2CCN(C(=O)CN3CCCC3)CC2)C1(C)C | 3,406 |
CCOCCC1(CNC(=O)C(C)C(N)c2ccccc2)CCC1 | 3,407 |
Cc1ccc(C(=O)C(C)Oc2ccc(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)cc2)cc1 | 3,408 |
COc1ccc(C)cc1C(=O)C1=C(O)C(=O)N(c2ccc(C)c(C)c2)C1c1cccc(O)c1 | 3,409 |
Cn1cc(C(=O)N2CCCCCCC2)cn1 | 3,410 |
Cc1cccc(C(=O)N(C)C(C)CN2CCOCC2)c1N | 3,411 |
CCN(CC(=O)NC)C(=O)c1cncc(O)c1 | 3,412 |
Cc1cnn([C@H]2[C@H](O)C[C@@H]2NCc2ccc3c(c2)ncn3C)c1 | 3,413 |
CC(N)C1CCN(C(=O)NC2CCCC23CCOCC3)CC1 | 3,414 |
CC(CC(=O)O)N1CCC(N)C1 | 3,415 |
c1ccc2c(c1)SCCCC2NC1CCN(C2CC2)CC1 | 3,416 |
Cc1nc2c(N)cc(C(=O)O)cc2s1 | 3,417 |
COC(=O)c1cc(F)cc(C#N)c1S | 3,418 |
COc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1C(F)(F)F | 3,419 |
O=S(=O)(N1CCCC1)N1CCCN(Cc2ccncc2Cl)CC1 | 3,420 |
CCCOc1ccccc1/C=C/C(=O)NC1CCN(C(=O)c2ccccc2Br)CC1 | 3,421 |
COC(=O)Cc1cc(C#N)cc(Cl)c1I | 3,422 |
CC(O)CN(C)C(=O)C1(c2ccccc2)CC(=O)C1 | 3,423 |
O=C(NNS(=O)(=O)c1ccccc1Cl)c1sccc1OCc1ncc(C(F)(F)F)cc1Cl | 3,424 |
CNc1ccc2ncccc2c1 | 3,425 |
COc1ccc(CCC(=O)N2CCC3(CC2)OCCO3)cc1 | 3,426 |
CNC(=O)c1cnn2c(C3CCCNC3)ccnc12 | 3,427 |
CC(C)(C)C(=O)N1CCN(c2cc(Oc3ccc(Cl)cc3F)ncn2)CC1 | 3,428 |
Cn1cnc(CNC2CCCOc3cc(Br)ccc32)n1 | 3,429 |
CNC(=O)c1cc(CC2CCCN(c3ccc(F)cn3)C2)nc(C)n1 | 3,430 |
CCOc1ccc(C(=O)N2CC(CO)CC2CO)cc1C | 3,431 |
COc1ccc(CNC(=O)[C@@H](c2ccccc2)n2cnnn2)cc1 | 3,432 |
CCCOc1cccc(C2C(c3ccc(OC)c(OC)c3)=C(O)C(=O)N2c2cc(OC)c(OC)c(OC)c2)c1 | 3,433 |
CC1(C)CC1(N)c1cccc2c1OCC2 | 3,434 |
Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NC3CCCCC3)cc2)cc1 | 3,435 |
CCCOc1cc(C2NC(=S)N(CCC)C3=C2C(=O)CCC3)c([N+](=O)[O-])cc1OC | 3,436 |
CN1CCC(NC2(C)CCC2)C1=O | 3,437 |
N#Cc1ccc(C(=O)N2CCN(C3CC3)C(C#N)C2)cn1 | 3,438 |
CC(=O)Oc1ccc(/C=c2\sc3nc(-c4ccco4)nn3c2=O)cc1 | 3,439 |
O=C(CCc1ccc2c(c1)OCO2)N1CCC(n2cncn2)CC1 | 3,440 |
COC(CNC(=O)CC(O)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | 3,441 |
CC(=O)N1CCc2c(NCc3cscc3Cl)cccc21 | 3,442 |
CC(C)CNC(=O)c1ccc(-c2ccc(S(=O)(=O)N3CCCCC3)s2)cc1 | 3,443 |
CCOCCCNc1c(N)cccc1C(N)=O | 3,444 |
CCOc1ccc(S(N)(=O)=O)c(Br)c1CC | 3,445 |
CCOc1ccc(NC2=C(SCc3ccco3)C(=O)N(c3ccc(NC(=O)CC)cc3)C2=O)cc1OCC | 3,446 |
CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)c2ccc(N(C)C)cc2)cc1 | 3,447 |
CC1CCCCC1CNC(=O)c1cc(Cl)ccc1-n1cnnn1 | 3,448 |
O=C(c1ccc(C(F)(F)F)cc1)N1CCN(c2nc(CN3CCCC3)cs2)CC1 | 3,449 |
CCNC(C1=CCCC1)c1cc(C)ccc1OC | 3,450 |
CCc1ccc(F)c(C(=O)Cl)c1F | 3,451 |
N#Cc1ccc(C(F)(F)F)nc1NCC(O)c1cncs1 | 3,452 |
O=C(O)[C@H]1CCCN1S(=O)(=O)CCCF | 3,453 |
Cn1ncc(C2CC2)c1C(=O)N1CCc2c(cccc2C(=O)O)C1 | 3,454 |
N=C(NO)c1cc(C(F)(F)F)cc(O)c1[N+](=O)[O-] | 3,455 |
CC(C)Cc1nnc(NC(=O)c2cccn3nnnc23)s1 | 3,456 |
O=S(=O)(N1CCC(CO)C1)N1CC2CCC1C2 | 3,457 |
COc1ccc(N2CCN(C(=O)c3cc(-c4ccco4)on3)CC2)cc1 | 3,458 |
O=S(=O)(NCC1CSCCS1)c1ccc(Br)cc1 | 3,459 |
O=C(NCc1ccccc1Cn1ccnc1)c1ccc(Cl)s1 | 3,460 |
Cc1cc(CN2CCCN(C(=O)CC(C)(C)C)CC2)no1 | 3,461 |
CC1(C(=O)NC2CCCC2(C)C)CCNCC1 | 3,462 |
Cc1ccsc1S(=O)(=O)N1CCCCC1(C)C(=O)O | 3,463 |
CCc1cnc(S)n1Cc1ncon1 | 3,464 |
Cc1cncc(N2CCC(c3nccc(-c4cccc(F)c4)n3)CC2)n1 | 3,465 |
CC(C)(C)OC(=O)N1CCNC[C@@H]1C(C)(C)C | 3,466 |
Cc1ccc(-n2nnnc2SCc2c(C#N)c(C)nn2-c2ccccc2)cc1 | 3,467 |
Cc1c(C(=O)CC(C)(C)C)cccc1C(F)(F)F | 3,468 |
COc1ccc(/C=C2/SC(=S)N(c3cccc4ccccc34)C2=O)cc1O | 3,469 |
CC(CCC(=O)O)NC(=O)C1CCN(C(=O)CCc2ccccc2)CC1 | 3,470 |
NS(=O)(=O)c1c(Br)cc(C(F)(F)F)cc1Br | 3,471 |
COc1ccccc1OC1(C(=O)O)CCN(C(=O)C2CC23CCC3)CC1 | 3,472 |
O=C(Nc1ccccn1)c1cc2c(F)cccc2s1 | 3,473 |
COc1ccc(F)cc1C(C)(N)C1CC1 | 3,474 |
C[C@H](NC(=O)C1CCCCC1)C(=O)NCc1cccnc1 | 3,475 |
CCC1(COCC2(CC)COC2)COC1 | 3,476 |
CC(N)CCC(=O)NCCCN1CC(C)CC(C)C1 | 3,477 |
CCCS(=O)(=O)N1CCc2ccc(NC(=O)Nc3cc(C)ccc3OC)cc21 | 3,478 |
Cc1ccc(NC(=O)CCN2CCN(C=O)CC2)cc1C | 3,479 |
CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc(-c3ccc(OC(F)F)cc3)nc3ccccc23)c1 | 3,480 |
COc1ccccc1CCN1CC(C(=O)N2CCc3ccccc3C2)CC1=O | 3,481 |
Cc1c(C(=O)N2CCOCC23CCCC3)cnn1-c1ccc(=O)[nH]n1 | 3,482 |
CC(=O)N1CCC(NC(=O)NCC2(C)CCN(C)CC2)CC1 | 3,483 |
CCOC(=O)c1nc2ccccn2c1NC(=O)c1cc(Cl)cc(Cl)c1 | 3,484 |
Cc1cc(C(NC(=O)C2CCCc3nccn32)C2CC2)ccc1F | 3,485 |
Cc1cc(C)c(C(=O)N2CCC(C(F)C(=O)O)C2)o1 | 3,486 |
CCCNS(=O)(=O)c1cccc(C(=O)N(C)CCc2ccncc2)c1 | 3,487 |
COc1ccc2c(CC(=O)N3CCCC(N4CCCCC4=O)C3)coc2c1C | 3,488 |
COC(=O)CSc1ccc(N)cc1C | 3,489 |
C=CCN(CC=C)C(=S)Nc1ncccc1C | 3,490 |
O=C(c1ccccc1-c1nc[nH]n1)N1CCCN(c2cc(C3CC3)ncn2)CC1 | 3,491 |
NC(=O)c1ccc(OCCCOc2ccccc2)cc1 | 3,492 |
CC(CN1CCOCC1)NCc1cccc(Br)n1 | 3,493 |
O=C(NC1CCCCC1)NC1CCN(c2nc(-c3ccccc3)ns2)CC1 | 3,494 |
CC(C)(C)C(=N)NCCCC(N)=O | 3,495 |
Cc1ccc(C)c(CC(Br)c2cccc(I)c2)c1 | 3,496 |
O=C(O)CCCNc1ccc(OC(F)F)cc1 | 3,497 |
CCOc1ccc(C2=C(O)C(=O)N(c3cccc(C(F)(F)F)c3)C2c2ccc(OCC)c(OC)c2)cc1 | 3,498 |
CCc1nccn1C(CN)c1ccccn1 | 3,499 |
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