smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
Fc1cnc(Cl)cc1OC(F)(F)F | 10,500 |
CCN(CC)C(=O)COc1ccc(C)cc1C | 10,501 |
CC(C(=O)N1CCOC(c2ccccc2Cl)C1)C1CC1 | 10,502 |
CNCCC(=O)c1cccc(OC)c1 | 10,503 |
COCCC(Cc1cccc(Br)c1)C(=O)NOC | 10,504 |
CCOC(=O)Cc1ccc(N)c(F)c1C | 10,505 |
CCc1cccc2c(=O)c(C(=O)O)cn(CC)c12 | 10,506 |
O=C(O)COc1cccc2c(OCC(=O)O)cccc12 | 10,507 |
CCn1ncc(C(=O)Nc2cccc(NC(=O)CN(C)C)c2)c1C | 10,508 |
Fc1ccc(C(Cl)CCC2CCCCC2)cc1F | 10,509 |
CC(C)Cn1c(C2CCC2)nnc1N1CCN(S(C)(=O)=O)CC1 | 10,510 |
NS(=O)(=O)c1cc(Cl)c(Br)c(C=O)c1 | 10,511 |
CN(C(=O)c1cc(Nc2ccc3c(c2)OCO3)ncn1)C1CCS(=O)(=O)C1 | 10,512 |
O=C(CCN1C(=O)c2ccccc2C1=O)NCc1ccc(OCC(F)(F)F)cc1 | 10,513 |
CON(C)C1CCN(C(=O)c2cc(C#N)[nH]c2C)CC1 | 10,514 |
C=CCCC(=O)Nc1cccc(Br)c1 | 10,515 |
O=C(CCc1nc(-c2ccc(F)cc2)cs1)N1CCN(c2ccccn2)CC1 | 10,516 |
Cn1ccnc1C1CC(NC(=O)NC2CC3CC3C2)CCO1 | 10,517 |
O=C1CN(C(=O)NC2CCN3CCCCC23)CCN1 | 10,518 |
CCCC(CCNC(=O)C#CCNC(=O)OCC1c2ccccc2-c2ccccc21)CCC(=O)O | 10,519 |
Nc1cccc(-n2nnnc2CN2CCOCC2)c1 | 10,520 |
Cc1cc(I)nc(I)c1N | 10,521 |
COc1ccc(-c2nnc(NC(=O)c3ccc(Cl)cc3Cl)o2)cc1OC | 10,522 |
CCN(CC)c1ccc(Nc2ccc(C(=O)N3CCC(C)CC3)nn2)cc1 | 10,523 |
CCC1CCCC1NC(=O)C1CCCN(S(=O)(=O)CC)C1 | 10,524 |
COc1cc(C(C)O)ccc1OCCC1CC1 | 10,525 |
COCC1(C(=O)O)CCCN(C(=O)CCc2ccc(C)cc2C)C1 | 10,526 |
COc1cc(OC)cc(C2COCC(=O)N2)c1 | 10,527 |
O=[N+]([O-])c1ccccc1/C=C/CN1CCN(c2ccc(F)cc2)CC1 | 10,528 |
COc1cc(Cl)cc(C(=O)N2CCC3(CCC3)S(=O)(=O)CC2)c1 | 10,529 |
Cc1nc2ccc(NC(=O)[C@H](Cc3cn(C)c4ccccc34)NC(=O)OC(C)(C)C)cc2[nH]1 | 10,530 |
CC1Cc2ccccc2N1C(=O)NCc1cccnc1Oc1cccc(F)c1 | 10,531 |
Cc1nc2ccc(NC(=O)C3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)cc2s1 | 10,532 |
CN(C)c1nc(CN)cc2ccccc12 | 10,533 |
CCN(CCCO)C(=O)c1cccnc1OC | 10,534 |
CC1(c2nc(-c3ccncc3-n3cccn3)no2)CCCCO1 | 10,535 |
C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1cc(Br)ccc1O | 10,536 |
CCCCC(CC)CNC(=O)c1cncc(Br)c1 | 10,537 |
CCCCN(C)C(=O)c1ccc(NCc2ccco2)cn1 | 10,538 |
COCCNC(=O)C(C)N1CCCC1CO | 10,539 |
O=C(NC(=S)Nc1nc(-c2cc3ccccc3o2)cs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 | 10,540 |
O=C(NCc1ncc2c(n1)CCC2)C1(c2ccc(F)cc2F)CCC1 | 10,541 |
Cc1[nH]nc(N)c1-c1c(F)cccc1Cl | 10,542 |
Cc1cc(S(=O)(=O)NC(C)CN)c(C)s1 | 10,543 |
COc1ccc(C(=O)COC(=O)C(C(C)C)N2C(=O)c3ccc(Br)cc3C2=O)cc1 | 10,544 |
O=C(NC(c1ccc(F)cc1)[C@H]1C[C@@H](O)C1)c1ccc2c(c1)OCO2 | 10,545 |
CC(C)c1cccc(Oc2nc(C(=O)O)co2)c1 | 10,546 |
CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)O)ccc1F | 10,547 |
COc1cccc(C(=O)NC2CCS(=O)(=O)c3ccccc32)c1OC(F)F | 10,548 |
O=C(CSc1cn(CCNC(=O)c2ccc(Cl)cc2)c2ccccc12)NCc1ccco1 | 10,549 |
COc1ccc(CNC(=O)c2cnc(Nc3ccc(OC(C)C)cc3)cn2)cc1 | 10,550 |
COCCNCC(=O)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1 | 10,551 |
CCC(C(=O)Nc1ccnn1C(CC)CC)N1CCOCC1 | 10,552 |
Cc1cc(C)cc(S(=O)(=O)N2CCC3(CC2)NCCN=C3NCc2cccc(F)c2)c1 | 10,553 |
CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C(=O)N1C2CCC1(C(=O)O)CC2 | 10,554 |
NC(c1nnn[nH]1)c1ccc(Cl)cc1Cl | 10,555 |
CCCNc1ccnc(C(=O)Nc2cccc(C(C)=O)c2)c1 | 10,556 |
Cc1cccc(NC(=O)C(=O)NCC2COC3(CCCCC3)O2)c1 | 10,557 |
CCCc1nnc(SCC(=O)N2CCCC2c2cc(OC)ccc2OC)[nH]1 | 10,558 |
CC1CCN(C(=O)Nc2cc(Cl)cnc2O)CC1 | 10,559 |
COCC(C)NS(=O)(=O)c1ccc(NCc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1 | 10,560 |
CC(=O)NCCCCNC(=O)c1ccc(C)c(S(=O)(=O)N(C)C)c1 | 10,561 |
CCc1ccc(NC(=O)CCNc2ccc(NC(C)=O)cc2)cc1 | 10,562 |
CNC1CCCN(S(=O)(=O)c2ccc(CN(C)C)cc2)C1 | 10,563 |
CC1(C)CC(=O)N(CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)C1=O | 10,564 |
FC(F)(F)CNc1cc(C2CC2)ncn1 | 10,565 |
CC1CC(C)CN(C(=S)NCCC#N)C1 | 10,566 |
CNC(Cc1ccnc(N)c1)c1ncc[nH]1 | 10,567 |
COCc1cccc(-c2nc(O)c(Br)c(=O)[nH]2)c1 | 10,568 |
CCC(Br)CCc1cc(F)ccc1[N+](=O)[O-] | 10,569 |
CN1CCN(c2ccc(NCC(=O)NCc3ccccc3Cl)cc2)CC1 | 10,570 |
CN(CCCC(=O)O)C(=O)CCn1cccn1 | 10,571 |
CC(C)NCC(=O)NC1CCOC1 | 10,572 |
CNC(C)c1nnc(C2CCCCCCC2)o1 | 10,573 |
O=C(Cc1ccccc1)N1CCC(NC(=O)N2CCN(c3ncccn3)CC2)CC1 | 10,574 |
O=S(=O)(N[C@H]1C[C@@H](O)C1)c1ccc(OCC(F)(F)F)cc1 | 10,575 |
O=C(N[C@H]1CCC[C@H]1C(=O)O)C1CC1c1cccc2ccccc12 | 10,576 |
COCCN(Cc1c(C)nn(C)c1C)C(=O)c1ccc2[nH]cnc2c1F | 10,577 |
CCOc1ccc(C)cc1C(C)NC(=O)C(=O)NC(=O)c1ccc(N)cc1 | 10,578 |
CC(C)C(Cc1ccc([N+](=O)[O-])cc1Br)C(=O)O | 10,579 |
CN(C(=O)C1(N)CC1)c1ccccc1C#N | 10,580 |
Cn1c(CBr)nnc1-c1cccc(Br)c1 | 10,581 |
COc1cc(C=C2N=C(c3ccccc3OC(F)F)OC2=O)ccc1OC(F)F | 10,582 |
CCCCCCC(=O)c1cc(C)c(C)cc1C | 10,583 |
CCOC(=O)c1cc(C)c(Br)c(I)c1 | 10,584 |
Cc1nnc(NC(=O)CSc2nnc(-c3ccoc3C)n2CC2CCCO2)s1 | 10,585 |
CCOc1ccccc1Nc1ccc(S(=O)(=O)CS(=O)(=O)c2ccc(Nc3ccccc3OCC)c([N+](=O)[O-])c2)cc1[N+](=O)[O-] | 10,586 |
COc1cc2ccccc2cc1C(=O)Nc1nc(-c2ccccc2)c(C)s1 | 10,587 |
CCCNC(Cc1ccsc1)c1ccc(Cl)cc1 | 10,588 |
CCN(CC(=O)O)C(=O)C(c1ccccc1)N1CCCCC1=O | 10,589 |
COc1ccc(-c2nc(NC(=O)/C=C/c3cccc(OC)c3)sc2C)cc1 | 10,590 |
CCOc1ccc(NC(=O)Oc2ccc(OCC)cc2)cc1 | 10,591 |
O=C1CN(C(=O)NCc2cscn2)C2CCCCC2N1 | 10,592 |
COC(=O)c1ccc(Cl)c(Nc2nccc(NCc3ccccn3)n2)c1 | 10,593 |
O=C(NCc1ccco1)c1cc(-c2ccccc2Cl)on1 | 10,594 |
Cc1ccc(C)c(S(=O)(=O)N(C)CC#N)c1 | 10,595 |
CCOc1cc(=O)oc2cc(C)ccc12 | 10,596 |
C1Cc2[nH]c(C3CC3)nc2CN1 | 10,597 |
C[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](CP(c1ccccc1)c1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C | 10,598 |
Cc1c(NC(=O)NCc2c(C3CC3)cnn2C)cccc1-c1ncco1 | 10,599 |
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