smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
O=C(NCCCn1ccnc1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 | 1,600 |
CC(C)CCCCCCNC(=O)NCc1ccccc1CN1CCOCC1 | 1,601 |
COCCN1C(=O)C(Nc2cccc3ccccc23)=C(c2ccc(F)cc2)C1=O | 1,602 |
COC(=O)c1ccc(NC(=O)c2ccc(NCCN(C)C)cn2)cc1 | 1,603 |
CC(O)CC1CC(=O)N1 | 1,604 |
CCc1ccc(C(=O)NCC(C)(O)CC)cc1 | 1,605 |
CCNC1CCN(Cc2ccc(C)cc2)C1 | 1,606 |
COc1cc(C(=O)N2CC(n3nc(C)nc3C)C2)n[nH]1 | 1,607 |
COCCNc1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1 | 1,608 |
CCCCCCC(C)(NC(=O)C(C)OC)C(=O)O | 1,609 |
Cc1nc(O)c(Cl)c(-c2cccc(C(C)N3CCCC3)c2)n1 | 1,610 |
COC(=O)C1CN(S(C)(=O)=O)CCO1 | 1,611 |
CN1C(=O)c2ccc(NC(=O)c3ccccc3)cc2C1=O | 1,612 |
NCCCNS(=O)(=O)c1ccc2c(c1)CCCC(=O)N2 | 1,613 |
Cc1cccc(NC(=O)C(C)Sc2nnnn2-c2ccccc2C)c1 | 1,614 |
COc1ccc(CN2CCC3CCC(O)C2C3)c(OC)c1OC | 1,615 |
CCS(=O)(=O)CCOc1ccc(Br)cc1CBr | 1,616 |
C=C(C)CN(CC)c1cc(C)c(F)cc1[C@H](C)O | 1,617 |
CC1(c2nocc2C(=O)Nc2cnn(-c3ncccc3F)c2)COC1 | 1,618 |
CCN(CC)c1ccc(N2C(=O)C(c3ccccc3)=C(N3CCCc4ccccc43)C2=O)cc1 | 1,619 |
Nc1ccc(NC(=O)C2CCOC2)c(Br)c1 | 1,620 |
CCCOCC(=O)N(CCC(=O)O)Cc1cccc(Br)c1 | 1,621 |
CCOC(=O)C(N)C(=O)NCc1ccccc1Cl | 1,622 |
COC(=O)c1cc(OCC(=O)Nc2ccc(F)c(Cl)c2)c2cc(OC)c(OC)cc2n1 | 1,623 |
Nc1nc(Br)c(Cl)cc1C(F)F | 1,624 |
Cn1cc(C(C)(C)NC(=O)c2cc(F)cc3cccnc23)nn1 | 1,625 |
O=C(CC1CCCCC1)NCc1cc(=O)cc[nH]1 | 1,626 |
CCc1c(F)cc(S)cc1F | 1,627 |
CCNC(CSC)Cc1nc2ccccc2s1 | 1,628 |
CC(CC#N)N(C)c1nccn(C(C)(C)C)c1=O | 1,629 |
COc1ccc(NS(=O)(=O)c2csc(C(=O)Nc3ccccc3)c2)c(OC)c1 | 1,630 |
CCCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccco1 | 1,631 |
NC(=O)CN(CC(N)=O)c1cc(N)ccn1 | 1,632 |
O=C(c1cccc(I)c1)C1CCC1 | 1,633 |
N#Cc1nc(OC(F)(F)F)ccc1S(=O)(=O)Cl | 1,634 |
CCc1ccc2nc(NC(=O)c3ccccn3)sc2c1 | 1,635 |
CNC(=O)NC(=O)C(C)N1CCC(C)(O)C1 | 1,636 |
CC(C)(C)c1ccncc1CNC(=O)c1ccc2c(c1)CCO2 | 1,637 |
COc1ccc(OC)c(NC(=O)C2C3CCC(C3)C2C(=O)O)c1 | 1,638 |
O=C(C1CCCC1)N1CCC(Cl)CC1 | 1,639 |
CN1CCC(Cc2noc(-c3scc4c3OCCO4)n2)CC1 | 1,640 |
O=C(CCn1nnc(-c2ccccc2)n1)N[C@H]1CC[C@H]1NC1CCCCC1 | 1,641 |
Cc1nc(SC(C)CO)ncc1Br | 1,642 |
CN(C(=O)Nc1ccc(-n2ccc(=O)[nH]2)cc1)C1CCCc2c1cnn2C | 1,643 |
CN1CCN(c2ncccc2CNc2ncccc2Cl)CC1 | 1,644 |
CN(CCCCC(C)(N)CO)c1ccc(F)cc1 | 1,645 |
CC(C)CNC(=O)CC1(N)CCCC1 | 1,646 |
Cn1cnnc1CN1CCCN1 | 1,647 |
CCC(C#CC(=O)OC(C)(C)C)SC | 1,648 |
CC1CCN(C(=O)C(=O)N2CCN(CC(=O)NC(C)C)CC2)CC1 | 1,649 |
CCc1sc(NC(=O)C(c2ccccc2)c2ccccc2)nc1-c1ccc2c(c1)N(C)C(=O)CO2 | 1,650 |
Brc1ccc(CNCC2CCC=CO2)s1 | 1,651 |
COC(=O)c1ccnc(NCc2cc(C)on2)n1 | 1,652 |
CC(C)[C@H](O)C(=O)N1CCN(CCNS(=O)(=O)c2ccccc2)CC1 | 1,653 |
CCNC(=O)NC(=O)C(C)Sc1nc2cc(Cl)ccc2n1Cc1ccccc1 | 1,654 |
c1ccc2c(N3CCC[C@H]3c3ncn[nH]3)ncnc2c1 | 1,655 |
CCCCc1nc(N2CCN(C(=O)C3C[C@H]3c3ccccc3)CC2)c2c3c(sc2n1)CCCC3 | 1,656 |
O=C(NCCOc1ccc(F)cc1)C(c1ccccc1)c1ccccc1 | 1,657 |
O=C(NCc1cc(Cl)ccn1)c1cc2c(s1)CCOC2 | 1,658 |
Cc1cncc(CC2CCNC2)c1 | 1,659 |
CCC1(c2ccc(OC)c(C)c2)NC(=O)N(CCCCOc2ccc(C)cc2)C1=O | 1,660 |
COC(=O)C(C)NC(C)C#N | 1,661 |
CC1CC2CCCCC2N1C(=O)Nc1ccn(C(C)C)n1 | 1,662 |
CNCCC1CCN(C(=O)CCc2c(C)noc2Cl)CC1 | 1,663 |
N#Cc1c(Br)ccc(C(F)F)c1S | 1,664 |
CCOc1cc(C(=O)Nc2ccc(N3CCN(C(=O)CC)CC3)cc2)cc(OCC)c1OCC | 1,665 |
CCC1COCCC1NCc1c(Cl)cccc1-n1ccnc1 | 1,666 |
Cc1nccc(N[C@@H]2COCC[C@@H]2NC(=O)CC2CCc3ccccc3C2)n1 | 1,667 |
COCCn1c(-c2ccc3c(c2)OCO3)cnc1NCc1cccc(Br)c1 | 1,668 |
CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnnn2C)c1C | 1,669 |
COc1ccc(NC(=O)c2cccc3c2OC(C)C3C)cc1S(N)(=O)=O | 1,670 |
CCOc1cc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)ccc1OCc1cccc2ccccc12 | 1,671 |
CC(C)(C)OC(=O)NCC(CN)c1cc(Cl)ncc1Cl | 1,672 |
CCc1ccc(C(=O)NCc2ccccc2Cn2ccnc2)o1 | 1,673 |
Clc1ccccc1C1CNCCN1Cc1noc(C2CC2)n1 | 1,674 |
Cc1cccc(C(Br)c2sccc2Br)c1 | 1,675 |
CCCNC(=O)c1nc(C(=O)Nc2ccc(C)cc2)c2ccccn12 | 1,676 |
Cc1ccoc1-c1cnc(CCNC(C)(C)C)o1 | 1,677 |
COc1ccc(Br)cc1S(=O)(=O)N(C)Cc1ccc(C)o1 | 1,678 |
CC(=O)N1CCC(N2CCCC(C(=O)NCc3cccnc3)C2)CC1 | 1,679 |
CN1CCN(CCNC(=O)CN2CCCCC2=O)CC1 | 1,680 |
CC(CNC1CCC(C(F)(F)F)CC1)N(C)C | 1,681 |
COC(=O)C(C)Oc1ccc(CCN)cc1Cl | 1,682 |
COC1(c2ccc(C(=O)NC3CC(C)(C)OC3(C)C)cc2)COC1 | 1,683 |
COc1ccc(S(=O)(=O)N(C)c2ccccc2Oc2ccccc2)cc1OC | 1,684 |
O=C(CCn1c(=O)c2sccc2n(Cc2ccccc2F)c1=O)NCc1ccccc1Cl | 1,685 |
COc1ccccc1Cc1nc(C2CCC(=O)NC2)n(-c2ccc(C)cc2)n1 | 1,686 |
CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(C(=O)O)C1CCCCC1 | 1,687 |
C=CCNC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1 | 1,688 |
COc1ccc(NC(=O)CN(C)S(C)(=O)=O)c(C(F)(F)F)n1 | 1,689 |
COc1ccc(C2CN(C(=O)C(C)C3CCCC3)CCN2C)cc1OC | 1,690 |
CC(N)c1ccc(Sc2ncccc2Cl)nc1 | 1,691 |
O=C(NCCc1nc2cc(Cl)ccc2s1)N1CCC2(CCNCC2)CC1 | 1,692 |
O=C(c1cc[nH]n1)N1CCC(c2cccs2)S(=O)(=O)CC1 | 1,693 |
Cc1cc(C(F)(F)F)c2c(C(C)C)nn(-c3ccc(F)cc3)c2n1 | 1,694 |
CC(NCC1CCSCC1)C(=O)NC(C)(C)C | 1,695 |
CCOC(=O)c1sc(NC(=O)C(CCSC)N2C(=O)c3ccccc3C2=O)nc1C | 1,696 |
COc1ccc(-c2cc3ncnc(N4CCN(CC(=O)Nc5c(C)cccc5C)CC4)c3s2)cc1 | 1,697 |
C=C1CCN(S(=O)(=O)Cc2cccc(C#N)c2)CC1 | 1,698 |
Cc1ccc(NC(=O)c2cccc(C(=O)NCc3ccncc3)c2)cc1 | 1,699 |
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