smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
O=C1CCCC2=C1C(c1ccccc1)c1c(ccc3ccccc13)N2 | 7,500 |
CC(Oc1cccc(F)c1)C(=O)Nc1cc(-n2ccc3ccccc32)ncn1 | 7,501 |
Cc1ccc(CN(CCO)C(=O)Cc2cc(F)c(C)cc2F)o1 | 7,502 |
CN(Cc1nnc2ccccn12)c1ncnc2ccc(F)cc12 | 7,503 |
CNS(=O)(=O)c1cccc(C(=O)OCc2nc(-c3ccccc3OC)no2)c1 | 7,504 |
CN(C)c1nc(N)nc(CN2CCN(CC(F)(F)F)c3ccccc32)n1 | 7,505 |
CCOC(=O)CC(NC(=O)NCC1CCCOC1)c1ccccc1 | 7,506 |
CO[C@H]1CCN(C(=O)c2cc(S(=O)(=O)CC#N)ccc2F)C1 | 7,507 |
O=C(Cn1nc2c(-c3nc(-c4cccc(Cl)c4)no3)cccn2c1=O)Nc1ccc(Cl)cc1F | 7,508 |
Cn1c(CCNS(=O)(=O)c2ccccc2F)n[nH]c1=O | 7,509 |
CCc1ccsc1C(=O)N(CC)CC#N | 7,510 |
CC1(C)CCCNC1C(=O)Nc1cccc(Cn2cccnc2=O)c1 | 7,511 |
CNCc1noc(-c2cc(C)cc(Cl)c2)n1 | 7,512 |
CN(C)c1ccc(C(=O)N2CCC(NC(=O)C3CC3)CC2)cc1 | 7,513 |
c1ccc(-c2cc(-c3cccnc3)c3c(ccc4ccccc43)n2)cc1 | 7,514 |
COC(CNCc1ccon1)OC | 7,515 |
O=C(NCC1(c2ccc(Cl)cc2)CCOCC1)c1ccco1 | 7,516 |
O=C(Cc1cnc(-n2cccc2)s1)NCc1ccccc1Cl | 7,517 |
CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccccc2C)c1-c1cc(Cl)cc(Cl)c1 | 7,518 |
CC(C)C(Cn1ccnn1)NC(=O)CCSc1ccccc1 | 7,519 |
O=C(NC1C[C@@H](O)[C@@H](O)C1)c1cccnc1C1CC1 | 7,520 |
O=C(NCC1C2Cc3ccccc3C12)N1CCc2c(nnn2-c2ccccc2)C1 | 7,521 |
CCN(CC)CCNc1nnc(N)[nH]1 | 7,522 |
O=C(O)C(F)(F)Sc1cnccn1 | 7,523 |
Clc1cc(I)c2[nH]cnc2c1 | 7,524 |
CO[C@@H](C(=O)N1CCn2c(nc(C)c2C)C1)c1ccccc1 | 7,525 |
CC(Oc1ccccc1F)C(=O)N1CCC(O)(CN(C)C)C1 | 7,526 |
Cc1cnc(-c2ccco2)c(=O)[nH]1 | 7,527 |
COc1ccc(C(C)Nc2ccc(N)nn2)cc1 | 7,528 |
Cc1nccc(NC[C@H]2CC[C@H](CN)CC2)n1 | 7,529 |
COc1cccc(OC)c1C(=O)NCCc1ccco1 | 7,530 |
CCC(C)c1nc(C)cc(N2CCCC(CO)C2C)n1 | 7,531 |
COc1ccc2c(c1)CCc1c-2n[nH]c1-c1ccc(C(=O)N[C@H]2CCC[C@@H]2OCc2ccccc2)cc1 | 7,532 |
CCn1cc(C(F)CCN)cn1 | 7,533 |
O=C(CCC1CCNCC1)Nc1ccccc1N1CCCC1=O | 7,534 |
Cc1ccccc1C(C)NC(=O)NCc1ccc(CN2CCOCC2)cc1 | 7,535 |
N#Cc1ccc(NC(=O)C2CC2c2cccc(F)c2F)nc1 | 7,536 |
CCCNCC(C)(O)c1ccccc1Br | 7,537 |
Cc1cc(CCl)nc(-n2cc(S(C)(=O)=O)cn2)n1 | 7,538 |
Cc1ccc2c(c1)CN(C(=O)NCCc1nnc(C)s1)CC2 | 7,539 |
COc1ccc(C(CC(=O)NCCn2cnc3ccccc3c2=O)c2oc(C)cc(=O)c2O)cc1 | 7,540 |
CC(C)c1cc(NC(=O)c2cccc(O)c2)[nH]n1 | 7,541 |
COc1ccc(C=CC(=O)CCl)cc1 | 7,542 |
CCN(C)C(=O)c1ccc(N2CCC(Cc3ccc(CO)cc3)C2)nc1 | 7,543 |
Cc1ccc(CN2CCC(CNC(=O)N3CCS(=O)(=O)CC3)CC2)o1 | 7,544 |
CC(C)CC(C(=O)Nc1ccc2[nH]cnc2c1)n1cccc1 | 7,545 |
Nc1ccc(F)cc1-c1nnc(-c2ccncc2)o1 | 7,546 |
CN(C(=O)COc1ccc(N)cc1)C1CC1 | 7,547 |
O=C(Cc1c[nH]c2cc(F)ccc12)Nc1ccc(F)cc1F | 7,548 |
Cc1oc(C(=O)N2CCC(N)C2)cc1COc1ccccc1 | 7,549 |
C[C@@H]1CCN(C(=O)c2ncoc2COCC(=O)O)C[C@H](C)C1 | 7,550 |
CC(=O)c1cc(CN2CCC(C(=O)O)(n3cc(C)cn3)CC2)cs1 | 7,551 |
CCCCCC(=O)Nc1c(-c2cccc(F)c2)nc2cc(C)ccn12 | 7,552 |
CCCn1c(SCC(=O)c2c(-c3ccccc3)n(C)c3ccccc23)nc2sc3c(c2c1=O)CCC3 | 7,553 |
CC(C)(C)n1nccc1NC(=O)N(CCO)C1CCc2ccccc21 | 7,554 |
O=C1COc2cc(C(=O)Nc3ccc4c(c3)Cc3ccccc3-4)ccc2N1 | 7,555 |
Cc1cc(C)c(S(=O)(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)c(C)c1 | 7,556 |
COC(=O)Cc1csc(N(C(=O)c2ccc(C#N)cn2)N2CCCCC2)n1 | 7,557 |
CC(C)CNc1ccc(N)nn1 | 7,558 |
CCOC(=O)c1cn2cccc(C)c2n1 | 7,559 |
CC(N)C1CCN(C(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)CC1 | 7,560 |
COc1ccc(/C=C/C(=O)N2CCCC(NC(=O)Cc3ccccc3)C2)cc1OC | 7,561 |
CC1CC(O)(CCCC(F)(F)F)CCN1C | 7,562 |
CN1CCN(C(=O)N2C3CCC2CC(Oc2ccccn2)C3)CC1 | 7,563 |
CCC1=NN(C(=O)c2cccc(Br)c2)C(O)(C(F)(F)F)C1 | 7,564 |
CCN(CC(=O)Nc1cccc(OC)c1)C(=O)c1cn(C)c(=O)n1C | 7,565 |
O=C(Cc1ccc(-c2ccccc2)cc1)NCc1nnnn1-c1cccc(F)c1 | 7,566 |
Cc1cc(-c2cncnc2-c2ccc(CNC(=O)C3CC3C)cc2)on1 | 7,567 |
CC(C)C(SCc1ccccc1)C(=O)NC(CN)C1CC1 | 7,568 |
COCc1nc(-c2ccc(OCc3cccc(OC)c3)c(OC)c2)no1 | 7,569 |
CC(C)Cc1cc(C(=O)N2CCC3(CC2)CC3C(=O)N2CCN(c3ccccc3)CC2)[nH]n1 | 7,570 |
CC(Oc1cccc(Cl)c1)C(=O)N[C@@H]1C[C@@H](O)[C@@H](O)C1 | 7,571 |
CCc1nc(C)sc1Cn1ccnc1-c1ccoc1 | 7,572 |
C/C(=N\N=C\c1cccnc1)C1C(=O)c2ccccc2C1=O | 7,573 |
CCOCCN1CCN(C(=O)c2ccc3[nH]ncc3n2)CC1 | 7,574 |
CCCCCCN(CCC(=O)OCC)C(=O)c1cccc(NC(C)=O)c1 | 7,575 |
O=C(CCc1ccncn1)N1CCCC(c2nc(C(F)(F)F)cs2)C1 | 7,576 |
COc1ccc(C(CC(=O)O)NC(=O)C2CCCO2)cc1OC | 7,577 |
CCOCCCN(CC(C)C(=O)O)C(=O)c1cc(Cl)cc(C(F)(F)F)c1 | 7,578 |
COCCNC(=O)CCN(C(C)=O)c1ccc(C(F)(F)F)cc1 | 7,579 |
Cc1cccc(Br)c1-c1nc(CBr)no1 | 7,580 |
Cc1occc1-c1nnc(SCCSc2cc(Cl)ccc2Cl)n1C | 7,581 |
Cn1cc(CNCc2ccccc2-n2cncn2)c(-c2ccc(Oc3ccccc3)cc2)n1 | 7,582 |
CCOC(=O)c1c(NC(C)=O)sc(/C(C)=N/O)c1-c1ccccc1 | 7,583 |
CC(C)(C)c1ccc(Nc2cncc(C(=O)Nc3cccc(F)c3)c2)cc1 | 7,584 |
Cc1nnc2n1CCN(C(C)C(=O)Nc1ccnn1C(C)C)C2 | 7,585 |
O=C(CSc1nc2nc(-c3cccs3)cc(C(F)(F)F)c2c(=O)[nH]1)N1N=C2C(=Cc3cccc(Cl)c3)CCCC2C1c1ccc(Cl)cc1 | 7,586 |
Brc1noc(-c2cnn(-c3ccccc3)c2)n1 | 7,587 |
Cc1ccc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)c([N+](=O)[O-])c1 | 7,588 |
CCOc1ccc(CN2C[C@@H](CN3CCCN(C)CC3)[C@@H](CO)C2)cc1 | 7,589 |
CC1(C)OB(c2nc(Cl)ccc2Cl)OC1(C)C | 7,590 |
Cc1cnc(CN2CC(N)Cc3ccccc32)o1 | 7,591 |
COCc1c(C(=O)NCC2(CO)COCCN2)sc2cccc(F)c12 | 7,592 |
COC(=O)Cc1cc(OC)c(Cl)cn1 | 7,593 |
CCN(CC)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(F)c(C)c3)C2c2ccc(OC)cc2)cc1 | 7,594 |
CC(C)CC(N/C=C(/C#N)C(=O)N1CCCCC1)C(=O)O | 7,595 |
CCOc1cccc2c1OCCNC2 | 7,596 |
Cc1cc(NCc2nnc3n2CCOC3)cc(C)c1Cl | 7,597 |
O=C(O)c1ccc(OCCc2cccs2)nc1 | 7,598 |
CCOC1CC(NC(=O)N2CCC(C3CCOC3)C2)C1(CC)CC | 7,599 |
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