smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
CC(C)C1NC2(c3ccccc3-n3c2nc2ccccc2c3=O)C2C(=O)N(c3cccc4ccccc34)C(=O)C12 | 5,500 |
CC(C)C(CO)N1CCC(N)C1=O | 5,501 |
O=C(C1NCCCC1c1ccccc1)N1CCOc2ccccc2C1 | 5,502 |
O=C(NC1CC(Cl)(Cl)C1)C1(Cc2ccc(O)cc2)CC1 | 5,503 |
CC(=O)OC[C@H]1O[C@@H](OC2=C(C)C(=O)c3ccccc3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O | 5,504 |
NC(=O)c1ccc(NC(=O)CN2CCC(CCc3ccccc3)CC2)cc1 | 5,505 |
Cc1cnc2c(NC(=O)C3CN(C)CCO3)cccc2c1Cl | 5,506 |
CC(C)(CNC(=O)c1n[nH]c2c1CCC2)C1(O)CCOCC1 | 5,507 |
C[C@H](OCc1ccccc1)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)c1ccccc1C(=O)O | 5,508 |
Cc1cccc(C2(c3nc(C4(N)CCCC4)no3)CCC2)c1 | 5,509 |
O=C(O)C(O)c1cc(Br)cc(OC(F)F)c1[N+](=O)[O-] | 5,510 |
O=C(Cc1ccc(O)c(Cl)c1)N1CCC(c2ccncc2)C1 | 5,511 |
CS(=O)(=O)N1CC(C(=O)Nc2ccc(OCC(F)(F)F)c(Cl)c2)C1 | 5,512 |
CCOCCC(=O)N1CCC(c2ccnc(C)n2)CC1 | 5,513 |
Cc1cc(C)c(NC(=O)C(C)(C)C(=O)NC2CC2)c(C)c1 | 5,514 |
COc1ccc(-n2nc([N+](=O)[O-])c(Nc3cc(C)cc(C)c3)[n+]2[O-])cc1 | 5,515 |
O=c1[nH]c(SCc2ccc(C(F)(F)F)cc2)nc2c1cnn2-c1ccc(Cl)cc1 | 5,516 |
COc1ccc(-c2csc(/C(C#N)=C/Nc3ccc(C)cc3)n2)cc1OC | 5,517 |
O=C(NC(C(=O)O)c1ccc2c(c1)CCO2)C1CCN(c2ccc(F)cc2)C1=O | 5,518 |
CC(C(=O)Nc1cc(-c2ccc(Cl)s2)[nH]n1)c1cccnc1 | 5,519 |
CCOc1cc(OC)c(F)cc1B(O)O | 5,520 |
Cc1cccc(C(=O)N2CCCC2C=O)c1 | 5,521 |
CCC(=O)NC1CCN(C(=O)CCCOc2ccccc2)CC1 | 5,522 |
Cc1ccc(NC(=O)C2C(=O)CN(c3ccccc3)C2=O)cc1C | 5,523 |
Cn1cc(-c2nc(C(=O)O)co2)nn1 | 5,524 |
CN1CCC(C#N)(NC(=O)Cc2cccs2)CC1 | 5,525 |
CC(CS(C)(=O)=O)NC(=O)N1CCN(C)CC1c1ccccc1 | 5,526 |
COCCN1C(=O)c2ccccc2Sc2cc(NC(=O)COc3cccc(C)c3)ccc21 | 5,527 |
Cc1cccn2cc(-c3ccc(NC(C)CS(C)(=O)=O)cc3)nc12 | 5,528 |
CN(CCCCN1CCOCC1)C(=O)CCc1nnc(CCCCc2ccccc2)o1 | 5,529 |
Cc1nn(CC(=O)Nc2nc(O)c3c(n2)CCCC3)c(C)c1Cl | 5,530 |
COc1ccccc1C(=O)C1=C(O)C(=O)N(c2ccc(C(C)C)cc2)C1c1ccccn1 | 5,531 |
CCc1cc(CC#N)cc(OC)c1C(F)(F)F | 5,532 |
CCCCCOc1ccc(C2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2c2ccc(C(C)C)cc2)cc1 | 5,533 |
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)C(C)CN)CC2)c(C)c1 | 5,534 |
O=C(Nc1ccc(Cl)c(Cl)c1)C1CCCCN1C(=O)c1cccs1 | 5,535 |
COc1cc(NC(=O)N2CC(C)OC3(CCOCC3)C2)c(C)c(OC)c1 | 5,536 |
OC1(CCCN2CCCC2)CNC1 | 5,537 |
COCC1=CCN(CC(=O)Nc2cc(C)nn2C(C)(C)C)CC1 | 5,538 |
COc1cccc(-n2c(=S)sc3c(=O)n(-c4ccccc4OC)c(SCC4OCCO4)nc32)c1 | 5,539 |
CCOC(=O)Cc1csc(NC(=O)Nc2ccc(Cl)cc2)n1 | 5,540 |
C=CC(=O)N1CCC(C(=O)NCc2cccnc2N2CCCCC2)CC1 | 5,541 |
CCN(CC(=O)NCc1cccs1)C(=O)c1cccnc1SC | 5,542 |
COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(-c2noc(C)n2)c1 | 5,543 |
COc1cccc(-c2c(C(=O)O)nnn2-c2cccc(C(=O)O)c2)c1 | 5,544 |
O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2Nc1ccc(Cc2ccncc2)cc1 | 5,545 |
COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3c(C)oc(-n4cccc4)c3C#N)ccc2C)cc1 | 5,546 |
COCCNCC(O)c1cccc(F)c1 | 5,547 |
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2F)cc1 | 5,548 |
COc1ncccc1CNC1CCSc2c(F)cccc21 | 5,549 |
Cc1cccn2c(=O)c3cc(C(=O)NCc4ccccc4)c(=N)n(CCCN4CCOCC4)c3nc12 | 5,550 |
CCS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OCCCOc4ccccc4)c(Cl)c3)C(=N)N21 | 5,551 |
COc1cc(C2=CC(=O)CC2)sn1 | 5,552 |
CN1C(=O)CCc2cc(C(=O)NCC3CCCC34NC(=O)NC4=O)ccc21 | 5,553 |
COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(F)cc3)C2c2ccc(C)o2)cc1C(C)(C)C | 5,554 |
CC(=O)c1c(C)[nH]c(C(=O)Nc2cnn(C)c2Cl)c1C | 5,555 |
CCc1nn(C)cc1CNc1cnc(C#N)cn1 | 5,556 |
Cc1cn2c(n1)CCC(C(=O)N1CCN(Cc3ccsc3)CC1)C2 | 5,557 |
CC(NC(=O)C1CCCN1C(=O)Cc1cccs1)c1nnc2ccccn12 | 5,558 |
CCC(C)CN1CC(C)(CC)NCC1(CC)CC | 5,559 |
COCc1nc(Cc2noc([C@H]3CCO[C@@H]3c3cccnc3)n2)cs1 | 5,560 |
Cc1ccc2c(CC(=O)NC3COC4(CNC4)C3)c[nH]c2c1 | 5,561 |
CCN(CC(C)C#N)c1ncccc1C#N | 5,562 |
N#Cc1nc(-c2ccco2)oc1N1CCN(C2CCOC2=O)CC1 | 5,563 |
CCCCS(=O)(=O)NCc1ccc(-c2nc(-c3ccc(C)cc3)cs2)cc1 | 5,564 |
Cc1ccccc1-c1nnc(NC(=O)NCc2n[nH]c3c2CCC3)s1 | 5,565 |
CC(C)CCS(=O)(=O)c1c(C=O)cnn1C1CCCC1 | 5,566 |
O=C(NC1CCNC1)c1cnc(-c2ccco2)s1 | 5,567 |
CNc1nc(C2CCCCN2C(=O)CCC2CCCC2)nc2c1CCN(C)C2 | 5,568 |
CC1CCCCC1NC(=S)NCCN1CCNCC1 | 5,569 |
BrCC1(Cc2ccc(Br)o2)CCCO1 | 5,570 |
COc1ccc(C2=C(N3CCCCC3)C(=O)N(Cc3ccccc3OC)C2=O)cc1 | 5,571 |
CC(=O)N(CC(=O)Nc1cc(C)on1)c1ccccc1C | 5,572 |
CC1CC(C(=O)NCCc2ccc3c(c2)CCO3)CCO1 | 5,573 |
CC1CN(C(=O)c2cnn(CCO)c2)CCN1CC(F)(F)F | 5,574 |
COC(=O)NC(C)c1nc(C(=O)O)cs1 | 5,575 |
CC(C)C(C(=O)NCc1ccc2ncccc2c1)n1cnnc1 | 5,576 |
CSc1ccnc(Cl)c1N | 5,577 |
Cc1ccc(S(=O)(=O)N/N=C\c2c(C)nn(-c3ccccc3)c2C)cc1 | 5,578 |
CC(=O)N1CCN(C(=O)c2coc(CN(Cc3ccccc3)Cc3cc(C)ccc3C)n2)CC1 | 5,579 |
CC(C)CNC(=O)c1cncc(Nc2ccccc2OC(C)C)c1 | 5,580 |
CCn1nc(C(=O)Nc2ncc(C(=O)NC)s2)cc1C | 5,581 |
Cc1cccc(NC(=O)C2CSCN2C(=O)Cc2cn3cccc(C)c3n2)c1 | 5,582 |
CC(C)CCC(N)c1cc2c(cc1Cl)NC(=O)C2 | 5,583 |
Fc1ccc(CNc2nncc(NCCC3=CCCCC3)n2)cc1 | 5,584 |
CC(NC(=O)c1cccc([N+](=O)[O-])c1Br)C1CN(C)CCN1C | 5,585 |
Cn1ncc2c(N3CCC(N4CCCCC4)CC3)ncnc21 | 5,586 |
COc1ccc(NC(=O)C2(N)CC2)cc1Cc1ccccc1 | 5,587 |
CCCOc1ccc(C2C(c3ccc(Cl)cc3Cl)=C(O)C(=O)N2c2cccc(NC(C)=O)c2)cc1OC | 5,588 |
CCOC(=O)C1(N)CCCC(CC)C1 | 5,589 |
Cc1ccccc1OCC(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12 | 5,590 |
CCOC(=O)CCC(CCC(=O)OCC)NC(=O)OC(C)(C)C | 5,591 |
Cc1c(C)c(S(=O)(=O)N/C(=N/CCCN)NC(=O)OC(C)(C)C)c(C)c2c1OC(C)(C)C2 | 5,592 |
Oc1ncnc(C(F)(F)F)c1Cc1ccc(Cl)cc1 | 5,593 |
Cc1cccn(CC(=O)NCc2nccn2CC(C)C)c1=O | 5,594 |
CSCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(CCC(C)C)C(=O)O | 5,595 |
Cc1nccn1C(C)CC(=O)N1Cc2ccccc2OC2(CCOCC2)C1 | 5,596 |
Cc1csc(C2(NC(=O)c3ccc(C4CCCOC4)cc3)CCC2)n1 | 5,597 |
Cc1ccc(/C(=N/NC(=O)c2cccc([N+](=O)[O-])c2)C(F)(F)F)cc1 | 5,598 |
CON1CCC(NC(=O)N2CCCSCC2)CC1 | 5,599 |
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