smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
CCCOC(=O)CN1C(=O)C(C)Nc2cc3c(cc21)OCO3 | 2,500 |
Cc1cnc(CNC(=S)NCc2cnccn2)c(C)c1 | 2,501 |
COC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H]1CC[C@H](C(=O)O)CC1 | 2,502 |
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cn(CCOc4ccccc4F)c4ccccc34)c(=O)n2C1c1cccs1 | 2,503 |
O=C(NCc1cccc(O)c1)C1CN(C2CCOCC2)C1 | 2,504 |
CC(C)NC(=O)N(C)C1CCCCC1CN | 2,505 |
CCOc1ccccc1Nc1ccnc(C(=O)Nc2ccc(F)cc2F)c1 | 2,506 |
CCN(CC)CCC(O)Cc1ccc(Br)s1 | 2,507 |
N#CCC(CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1ccc(Cl)cc1Cl | 2,508 |
CCc1ccccc1CNC(C)CCN(C)C | 2,509 |
NS(=O)(=O)c1ccc(CCN=CC2=C(O)C(=Cc3ccccc3)CCC2)cc1 | 2,510 |
Cc1ccc(C)c(NC(=S)NCCCCl)c1 | 2,511 |
CC(C)c1ccc2c(c1)[C@H](NC(=O)N1CC(C)S(=O)(=O)C(C)C1)CCC2 | 2,512 |
CCc1cc(Br)c(Br)c(OC)c1 | 2,513 |
CCOc1cc(OC(F)(F)F)c(OC(F)F)cc1B(O)O | 2,514 |
O=C1N(c2ccc(I)cc2)CCCC1(Cl)Cl | 2,515 |
CCn1c(S)nc(=O)c2c(C(F)(F)F)cc(-c3ccccc3)nc21 | 2,516 |
C=CCCN(C)C1CCCCC1CN | 2,517 |
COCCC1CN(Cc2ccc(OC3CCCC3)cc2)CCO1 | 2,518 |
C#CCOc1c(Cl)cccc1CNC(C)C | 2,519 |
Cc1cnn(-c2ccc(C(C)NC3CCN(C)CC3)cc2F)c1 | 2,520 |
Cc1ccc(-n2nc3c(c2NC(=O)CCc2ccccc2)CSC3)cc1 | 2,521 |
Cc1ccc(-c2n[nH]cc2CN2CCCC(NS(C)(=O)=O)C2)o1 | 2,522 |
O=C(c1ccc(Cl)c(F)c1F)N1CCC2(O)CCCCC2C1 | 2,523 |
Cc1nn(C)cc1S(=O)(=O)N1CCC(C(=O)NC(C)C2CC3CCC2C3)CC1 | 2,524 |
CC(NC(=O)NC1CCSc2ccc(Cl)cc21)C1CCCNC1 | 2,525 |
CC(NC(=O)c1ccccc1SC(C)C(=O)O)C(=O)NC(C)(C)C | 2,526 |
Cc1cc(Br)cc(CN(C)CC2CCCC2)c1O | 2,527 |
C[C@H](N)C(=O)NC(C)(C)c1ccc([N+](=O)[O-])cc1 | 2,528 |
Cc1cc(OC(C)C)nc(-n2cc(Br)c(N)n2)n1 | 2,529 |
COCC(O)CNc1nnc(C)c2ccccc12 | 2,530 |
CCC1CNC(CC)(CC)CN1CC(F)(F)F | 2,531 |
CCN1CCC(NC(=O)C2CCC(C(F)(F)F)NC2=O)CC1 | 2,532 |
COc1c(Cl)cnn(-c2cccc(C)c2)c1=O | 2,533 |
CCCCOC(=O)c1csc2ncn(C(C)C)c(=O)c12 | 2,534 |
CN(C)CCCNC(=O)CCc1ccc(N2CCOCC2)cc1 | 2,535 |
CC(C)NC(=O)N1CCCC(NC(=O)Cc2ccccc2F)C1 | 2,536 |
O=C(c1ccc(C(F)(F)F)cc1)N1CCN(C(=O)c2cnccn2)CC1 | 2,537 |
COCCn1cc2c3c(cccc31)CN(C(=O)Nc1ccccc1C(F)(F)F)CC2 | 2,538 |
CCOC(=O)c1cn(CC(=O)c2ccc(Cl)cc2)c(C(=O)OCC)n1 | 2,539 |
CC(C)OCCC(=O)Nc1ccn(Cc2cccc3cccnc23)n1 | 2,540 |
Cc1cc(C(=O)N2C[C@@H](CN(C)CCO)[C@@H](CO)C2)cs1 | 2,541 |
CC(CCCNC(C)(C)C)Oc1ccccc1F | 2,542 |
CNC(=O)CN1CCCN(C(=O)CC2CC(O)C2(C)C)CC1 | 2,543 |
Nc1cc(OC(F)(F)F)ccc1S(N)(=O)=O | 2,544 |
O=C(C=CCNC(=O)OCC1c2ccccc2-c2ccccc21)NC[C@@H]1C[C@H](C(=O)O)CO1 | 2,545 |
Cc1ccc2nc(-c3cc(N)ccc3Br)[nH]c2n1 | 2,546 |
CCCCn1nc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)ccc1=O | 2,547 |
COc1ccc2c(c1NCc1ccn(C)c(=O)c1)CCC2 | 2,548 |
O=C(Nc1ccc(CO)c(CO)c1)c1cccn1CCN1CCOCC1 | 2,549 |
Cc1cc(C)n(CC(=O)NC(C)c2c(C)n[nH]c2C)n1 | 2,550 |
Cc1cc(C(=O)NNC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)no1 | 2,551 |
CCOc1ccc(C2C(C(=O)c3cc4cc(Cl)ccc4o3)=C(O)C(=O)N2CCN(C)C)cc1 | 2,552 |
CCOC(=O)/C(C#N)=C/c1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12 | 2,553 |
CC1=CCN(S(=O)(=O)c2cccnc2C#N)CC1 | 2,554 |
Cc1c(-c2ccccc2)noc1NC(=O)c1cn(CC2CCCNC2)nn1 | 2,555 |
CC(CCc1ccccc1)CN[C@@H](C)C(=O)O | 2,556 |
CC(C)(C)NC(=O)/C(C#N)=C\Nc1ccccc1C#N | 2,557 |
Cc1ccc(CN(c2ccc(C(=O)Nc3ccccc3C(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1 | 2,558 |
O=C(c1c(O)ccc2ccccc12)N1CCCC1C1CCCC1O | 2,559 |
CCCc1noc(CCCC(=O)N(CCC)CC(=O)O)n1 | 2,560 |
NC(=O)NCC(=O)NCc1ccccc1-n1ccnc1 | 2,561 |
CCNC(C)c1cc(Br)ccc1N(C)CC(C)C | 2,562 |
Cc1ccc(S(=O)(=O)N(C)C)cc1N=c1scc(-c2ccccc2)n1N=Cc1cccc(O)c1 | 2,563 |
c1csc(SCCCC2CCCN2)c1 | 2,564 |
CC(C)N(CCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O | 2,565 |
CC1CN(CCC(=O)N2CCNCC2)CCN1C | 2,566 |
O=C(O)C1CCCN(C(=O)Cc2cccs2)C1 | 2,567 |
CC1(C)CCCC1CNC(=O)Nc1nnc(C2CCOCC2)s1 | 2,568 |
CCOC1CC(CCNC2CCCc3c(OC)cccc32)C1 | 2,569 |
Cc1nc2n(n1)CC(=O)N[C@H](C)C(=O)N[C@@H](C(C)C)CN(C(=O)c1ccncc1)CC(=O)N[C@H]2Cc1ccccc1 | 2,570 |
Cc1cccn2c(/N=N\c3cccc(Cl)c3)c(C(C)(C)C)nc12 | 2,571 |
COc1ccc2c(c1)CCN2C(=O)NC(c1ccccc1)C(C)(C)C | 2,572 |
CCc1nsc(N[C@@H]2CC(=O)N(C)[C@H]2c2c(C)nn(C)c2C)n1 | 2,573 |
Cc1c([S+](C)C)c2ccccn2c1[S+](C)C | 2,574 |
CC(C)CCN1C[C@@H]2OCCS(=O)(=O)N(Cc3cccc(F)c3)[C@@H]2C1 | 2,575 |
Cc1ccc(F)cc1NC(=O)N1CCCC2(CC2)C1 | 2,576 |
NC(=O)C(=O)NN=CC1CCSC1 | 2,577 |
CCOc1cc(C(=O)OC)cc(S)c1Cl | 2,578 |
Cc1c(C)c(S(=O)(=O)NC(=N)Nc2ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc2)c(C)c2c1OC(C)(C)CC2 | 2,579 |
Cn1nccc1C1(O)CCN(C(=O)CC2CCC(C)(C)CC2)CC1 | 2,580 |
Cc1cc2nnn(CC(=O)c3ccc(F)cc3)c2cc1C | 2,581 |
CC(C)(CON)c1ccc(C(F)(F)F)c(Cl)c1 | 2,582 |
CCCc1nc(C(=O)NC[C@@H](C)NCC)nn1-c1ccccc1Cl | 2,583 |
COCCn1c(=N)c(C(=O)NCc2ccc(F)cc2)cc2c(=O)n3cccc(C)c3nc21 | 2,584 |
CCC(C)(C=O)CN(C)C1CC1 | 2,585 |
O=C(COc1ccccc1)N1CCC(Cc2nnc(-c3ccccc3)o2)CC1 | 2,586 |
CCCCCOc1ccc(C2C(C(=O)c3cc(C)cc(Cl)c3OC)=C(O)C(=O)N2CCC)cc1 | 2,587 |
Cc1cnc(N)n1Cc1cc(Br)ccc1F | 2,588 |
O=C(Nc1nnc[nH]1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 | 2,589 |
CCCNC(=O)C(C)NCc1ccc(Cl)cc1Br | 2,590 |
COCC(C)CNC1CSCCC1(C)C | 2,591 |
CC(C)n1cc(Br)c(C(=O)NC2CCC23CCC3)n1 | 2,592 |
CCC(=C(F)C(=O)O)c1cccs1 | 2,593 |
CN(CCc1c[nH]cn1)C(=O)C1(C2CCCCC2)CC1 | 2,594 |
NCC1(CCn2cncn2)CC(F)(F)C1 | 2,595 |
Brc1cnc2nc3c(n2c1)CCC3 | 2,596 |
COc1ccc(NC(=O)C(C)Sc2ncnc3c2sc2nc(CC(C)C)c4c(c23)CC(C)(C)OC4)cc1 | 2,597 |
COc1cc(C(F)(F)F)c(C#N)cc1Br | 2,598 |
CC1(c2ccccc2)CN(C(=O)C2=NOC3(CCCNC3)C2)CCO1 | 2,599 |
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