smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
COc1ccc(COc2ccc3c(c2)OCCNC3)cc1Cl | 12,500 |
Cc1ccc(CCCCC(=O)NCC(N)=O)cc1 | 12,501 |
CC(C)N(CCC(=O)O)C(=O)c1cc2c(s1)CCCCC2 | 12,502 |
COc1ccc(-c2cc(C(=O)NCc3nc4cc(F)ccc4[nH]3)[nH]n2)cc1 | 12,503 |
O=C1NC(C(=O)NCCc2cc(Br)ccc2F)CS1 | 12,504 |
Cc1ccc2cccc(OCCNC(=O)N3CCCCC3CO)c2n1 | 12,505 |
COC(=O)Cn1nc(-c2cccs2)cc1N | 12,506 |
CC(C)(C)OC(=O)N1Cc2nc(C(=O)O)sc2C1 | 12,507 |
O=C(N[C@@H]1COCC[C@@H]1Oc1cccc(F)c1)c1cc2ncccn2n1 | 12,508 |
CC[C@H](C)[C@H](N)C(=O)NCCc1ncn[nH]1 | 12,509 |
NC(=O)c1ccc(Cl)c(S)c1F | 12,510 |
CC(C(=O)N1CCN(C(=O)N(C)C)CC1)n1cccc1 | 12,511 |
CC(CC(=O)N1CC(O)(C(F)(F)F)C1)c1ccccc1 | 12,512 |
Cc1ccc([N+](=O)[O-])cc1NC(=O)CS(=O)Cc1ccc([N+](=O)[O-])cc1 | 12,513 |
C=CCn1c(CN2CCOCC2)nc2ccccc21 | 12,514 |
COc1ccccc1OCc1nnc(SCC(=O)NC23CC4CC(CC(C4)C2)C3)n1C | 12,515 |
COc1ccccc1NC(=O)COc1ccc(/C=N\NC(=S)Nc2ccccc2)cc1OC | 12,516 |
O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N(Cc1ccccc1)C1CC1 | 12,517 |
Cc1ccc(N2CCN(c3cc(C4CC(N)C4)nc(N)n3)CC2)c(C)c1 | 12,518 |
Cc1ccccc1N(C)Cc1ccc(Cl)cc1N | 12,519 |
Cc1n[nH]c(C)c1NC(C)c1cc(F)cc(F)c1 | 12,520 |
CCn1ccnc1C(N)Cc1ccc(F)cc1 | 12,521 |
CC(NC(=O)c1ccco1)C(=O)NC(CC1CC1)C(=O)O | 12,522 |
CCCCCCC(=O)c1ccc(Cl)c(C)c1 | 12,523 |
CC(N)CC(=O)NC1CNCCC1C | 12,524 |
Cc1cnn(C)c1C=CC(C)Br | 12,525 |
COc1ccc(C(F)F)c(C=O)c1C(F)(F)F | 12,526 |
Cc1cc(Br)cc(C)c1CCl | 12,527 |
O=C(CC1CCN(CC(F)(F)F)CC1)Nc1ccn(Cc2ccncc2)n1 | 12,528 |
CN1C(=O)Cc2cc(CC(=O)N3CCOCC3)ccc21 | 12,529 |
COc1ccccc1NC(=O)CSc1nnc(-c2ccccc2OC)n1-c1ccc(Cl)cc1 | 12,530 |
O=C(C1CC(=O)N(c2ccccc2F)C1)N1CCC2(CCC2)S(=O)(=O)CC1 | 12,531 |
CC(C)C(NC(=S)Nc1ccc(N(C)C)cc1)C(=O)O | 12,532 |
Nc1c(I)cnn1Cc1cccc([N+](=O)[O-])c1 | 12,533 |
Cc1cccc(N(CC(C)(C)C)C(=O)c2cccc(C(=O)N(C)C)c2)n1 | 12,534 |
C=CCN(CC=C)C(=O)NC1(C(=O)O)CCCC1 | 12,535 |
CCN1CCN(c2ccc(C(C)=O)cn2)CC1C | 12,536 |
Cc1ccnc(C(C)NC(=O)c2cc3c(s2)CCC(C)C3)n1 | 12,537 |
CCCn1cnnc1CNc1nc(-c2cccnc2)nc2c1cnn2C | 12,538 |
O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)Nc1ccc(OCc2ccccc2)cc1 | 12,539 |
CC(C)c1nc(CNC(=O)COc2ccc(F)cc2)cs1 | 12,540 |
O=C(O)CC(NC(=O)c1cccs1)c1cc([N+](=O)[O-])ccc1Cl | 12,541 |
O=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)c1ccc(OC(=O)c2ccco2)cc1 | 12,542 |
O=C(NC1CC(F)(F)C1)c1ccnc(-c2ccccc2)n1 | 12,543 |
COc1ccc2c(c1)OCCN2C(=O)c1cc(C)c(C)cn1 | 12,544 |
O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1 | 12,545 |
CCC(O)(CC)CN(C)Cc1ccc(C)cc1 | 12,546 |
Cc1cc(OCc2cccc(N)n2)ccc1Cl | 12,547 |
NCC(F)(F)Cc1cnc(Cl)s1 | 12,548 |
CC(=O)N1CCOc2cc(NS(=O)(=O)c3ccc4c(c3)CCCC4)ccc21 | 12,549 |
CCN(CC)CN1C(=O)/C(=N\NC(=O)c2ccncc2)c2cc(Br)ccc21 | 12,550 |
CC(C)C1CN(C(=O)Cn2cc(C(=O)O)cn2)c2ccccc21 | 12,551 |
COc1ccccc1CNc1nc(NCc2ccccc2OC)n(C(=O)/C=C/c2ccccc2Cl)n1 | 12,552 |
Cn1ccc(CCC(=O)Nc2cccc(CN3CCC(C(N)=O)CC3)c2)n1 | 12,553 |
CCCS(=O)(=O)N1CC(=O)N(c2cccc(Cl)c2)C(C)(C(=O)NC2CCCCC2)C1 | 12,554 |
CC(=O)Nc1cccc(C(=O)N/C(=N/c2cc(F)cc(F)c2)NCc2cccnc2)c1 | 12,555 |
CS(=O)(=O)c1ccc(NCCNc2ccccn2)c([N+](=O)[O-])c1 | 12,556 |
O=C(N[C@H]1CNC[C@H]1O)c1ccc2c(c1)OCCO2 | 12,557 |
Cc1ccccc1CC(=O)N1CC2CCC1C(C(=O)O)C2 | 12,558 |
Cc1cccnc1-c1nnc(CCN)s1 | 12,559 |
CC(C)(C)OC(=O)NC(CCN1CCOCC1)C(=O)O | 12,560 |
Cc1ccc(N2CCCC(Nc3cncc(Cl)n3)C2)nn1 | 12,561 |
CCOC1CC1C(=O)N1CC(c2cnn(C)c2)C2(CCOCC2)C1 | 12,562 |
CC(=O)Nc1ccc2c(c1)CN(C(=O)CC1OCc3cc(Cl)ccc31)CC2 | 12,563 |
CC(C)CC(=O)Nc1cccc(CNC(=O)C2CN(C3CCOC3)C2)c1 | 12,564 |
Cc1cncc(NS(=O)(=O)Cc2ccccc2)c1 | 12,565 |
Cc1cc(C(Br)c2cccc(Br)c2Cl)ccc1F | 12,566 |
CC(C)(C)c1noc(CCCC(=O)NC2CCCCNC2=O)n1 | 12,567 |
Cc1nc(NC(=O)NC2(c3ccc(F)cc3)CC2)sc1C | 12,568 |
CCOc1c(C#N)cc(N)cc1CC(=O)O | 12,569 |
CC1(C)CCC(=O)C(CN2CCCC2(C)C)C1 | 12,570 |
CCc1cccnc1CNC(=N)C(C)C | 12,571 |
COc1ccc(Cn2nnnc2CN(Cc2ccccc2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1 | 12,572 |
OCc1noc(-c2ccc(I)cc2)n1 | 12,573 |
O=c1c2sccc2ncn1Cc1coc(C2CC2)n1 | 12,574 |
CN(CCOc1ccc(C(F)(F)F)cc1)C(=O)C1(C(=O)O)CC1 | 12,575 |
C=CCC(C(=O)OCC)(C(=O)OCC)c1ccccc1 | 12,576 |
COc1cccc(C(=O)N2CCc3cc(Br)cc([N+](=O)[O-])c32)c1 | 12,577 |
CCOC(=O)N1CCN(C(=O)C2Cc3cc(C(F)(F)F)ccc3N3CCN(c4ccccc4F)CC23)CC1 | 12,578 |
NC1CCCN(C(=O)c2ccc3nccn3c2)C1 | 12,579 |
COc1ccc(NC(=O)C(=O)N2CCC(Cc3ccccc3)CC2)cc1 | 12,580 |
O=C(N[C@@H]1CCCOC1)N1CCC(N2CCCS2(=O)=O)C1 | 12,581 |
CC(C)NC1CCN(Cc2cc(=O)n3cc(Cl)ccc3n2)CC1 | 12,582 |
O=C(Cc1cccc(F)c1F)NC1C[C@@H](O)[C@@H](O)C1 | 12,583 |
COC(C)Cn1nc(C)c(CN)c1C | 12,584 |
CCc1nc(OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2n1 | 12,585 |
CC(Oc1cccc(Cl)c1Cl)C(=O)NCC(F)(F)CN | 12,586 |
O=C(Cc1ccccc1)N/N=C1\c2ccccc2-c2nc3ccccc3nc21 | 12,587 |
N#CCc1ccc(C(F)(F)F)c(C(F)(F)F)c1 | 12,588 |
CCC(NC(=O)Cc1cccc(OC)c1)C(N)=S | 12,589 |
CC(CCN(C)C)NC(=O)c1ccc(Cl)c(N)c1 | 12,590 |
Cc1nccn1C1CCCN(S(=O)(=O)Cl)C1 | 12,591 |
O[C@@H]1CN(Cc2ccc(F)cc2)CC[C@H]1N1CCCC1 | 12,592 |
CN(C)CCNC(=O)N1CCC(NC(=O)c2ccccc2F)CC1 | 12,593 |
CC(C)CN(C(=O)N1CCC[C@@H]1C(=O)O)C(C)C | 12,594 |
COc1ccc2c(c1)N(C(F)C(=O)O)C(=O)C2=O | 12,595 |
COC(=O)C(Cc1ccccc1)NC(=O)c1ccc(S(=O)(=O)C(F)F)cc1 | 12,596 |
CCNC(=O)N1CCN(C(=O)CSCC(=O)N(C)C2CCCCC2)CC1 | 12,597 |
FC(F)(F)Oc1c(Cl)cc(C(F)(F)F)cc1Cl | 12,598 |
COc1ccnc(Oc2ccccc2)c1C(=O)/N=C/N(C)C | 12,599 |
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