smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
CSCC(=O)NC1(C#N)CC1 | 12,700 |
O=c1[nH]c2ccc(NCc3cccc(OCc4ccc(F)cc4)c3)cc2[nH]1 | 12,701 |
O=C(CCCn1cccn1)N1CCC[C@H]1c1nc2ccccc2[nH]1 | 12,702 |
Cc1nc2c(-c3ccco3)nc(=O)n(CC(=O)Nc3cccc([N+](=O)[O-])c3)c2s1 | 12,703 |
Cc1nccc(NC(=O)NC(CO)CC2OCCO2)c1Cl | 12,704 |
CC(C)(NS(C)(=O)=O)C(=O)N[C@@H]1C[C@@H]2OCCC[C@@H]21 | 12,705 |
COc1cccc(C(=O)N2CCN(Cc3cn(C)c4ccccc34)CC2)c1 | 12,706 |
C1Cc2nc(C3CCOCC3)sc2CN1 | 12,707 |
NC(Cc1ccccc1)C1CCC1 | 12,708 |
CCc1cc(S(N)(=O)=O)c(Br)cc1[N+](=O)[O-] | 12,709 |
N#Cc1cccc(NC(=O)N2CCCN(CC3CCCCC3)CC2)c1 | 12,710 |
O=C(Nc1cc(F)ccc1Cl)c1cc2n(n1)CC(c1ccc(Br)cc1)OC2 | 12,711 |
COC(=O)C1=C(OC(=O)c2ccc(C)cc2)c2ccccc2S(=O)(=O)N1C | 12,712 |
CCNS(=O)(=O)c1cccc(C(=O)N2CCNCC2c2cccc(F)c2)c1 | 12,713 |
Cc1cc(C(F)(F)F)nc(C(=O)N2CC[C@@H]3CNC[C@@H]32)n1 | 12,714 |
CC1(C)CCC12OC(=O)NC2=O | 12,715 |
Cc1cccc(NC(=O)c2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)c1 | 12,716 |
Cc1cnc(N2CCCC(C(N)=O)C2)cc1N | 12,717 |
O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O | 12,718 |
O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)C1CCN(Cc2cccc(F)c2F)CC1 | 12,719 |
O=C([C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1C/C(Cl)=C/c1ccccc1)N1CCOCC1 | 12,720 |
Cc1ccc([N+](=O)[O-])c(S(=O)(=O)N2CCC(C)(C(=O)O)C2)c1C | 12,721 |
Cn1cc(C(=O)N2CCN(Cc3ccccc3)CCCNc3ccc(Br)cc3C2)ccc1=O | 12,722 |
CC1(C)CC1c1ccno1 | 12,723 |
Cc1sc(SCC(=O)O)nc1-c1ccco1 | 12,724 |
Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)N1CCc2sccc2C1 | 12,725 |
Nc1ncccc1CCCNC1CC1 | 12,726 |
COc1ccccc1Nc1ccnc(C(=O)Nc2ccc(F)c(F)c2F)c1 | 12,727 |
COc1c(C)cnc(CN(C)C(=O)Cc2c[nH]c3ccccc23)c1C | 12,728 |
CO/C(=C/c1cccnc1)C(=O)O | 12,729 |
N#Cc1ccc(CNC(=O)N2CCN(Cc3ccccn3)CC2)cc1 | 12,730 |
CCCNC(=O)C1CCN(C(=O)C2CCc3cccnc32)CC1 | 12,731 |
N#Cc1nc(-c2ccccc2)oc1N1CCCCCC1 | 12,732 |
CN(CC1CCc2nccn2C1)C(=O)c1ccc2[nH]cnc2c1 | 12,733 |
COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)c1cccc(C)c1 | 12,734 |
NCC1(C(=O)Nc2ccc(Br)cc2)CCC1 | 12,735 |
O=C1Nc2ccc(Br)cc2C1=NN1CCOCC1 | 12,736 |
CCOc1ccc(C(=O)N(C)C)cc1NC(=O)C(C)c1cccc(O)c1 | 12,737 |
Cc1nc2ccc(NC(=O)NC3CCNCC3(C)C)cn2n1 | 12,738 |
COC(=O)CCNC(=O)c1cc(Cl)ccc1O | 12,739 |
CC(OC(=O)c1cccn1C)C(=O)C12CC3CC(CC(C3)C1)C2 | 12,740 |
O=S(=O)(Nn1cnnc1)c1cc(F)ccc1F | 12,741 |
CC1SCCN(c2nnc(N)[nH]2)C1C | 12,742 |
CCCCCCCC(O)c1cccc(C)c1 | 12,743 |
Cc1c(Cl)cccc1C(=O)Nc1ccc(O)cc1 | 12,744 |
COc1ccc(C(=O)Nc2ccc(N3CCCCCC3)cn2)cc1 | 12,745 |
O=C1C(Cl)=C(c2ccc([N+](=O)[O-])cc2)C(=O)N1CCc1ccccc1 | 12,746 |
Cc1cc(C)n2nc(C(=O)N3CC(NC4COC4)C3)nc2n1 | 12,747 |
Cn1c(=O)c2c(nc(Sc3ccc(NC(=O)c4cccs4)cc3)n2C)n(C)c1=O | 12,748 |
Cc1ccc(NC(=O)c2c(C)nc3sc(C(=O)N4CCC(C)CC4)c(N)c3c2-c2ccccc2Cl)c(C)c1 | 12,749 |
C[C@@H](N=[N+]=[N-])c1ccc(F)cc1Cl | 12,750 |
C#C[C@H](O)C1CCC(C)(C)CC1 | 12,751 |
Cn1nc(O)c2c1CN(C(=O)Nc1cc3c(cc1Cl)OCO3)CC2 | 12,752 |
CC(=O)NCCc1cn(CC(=O)c2ccc3c(c2)N(C)C(=O)CO3)c2ccccc12 | 12,753 |
CCC(C(=O)NN)N1CCC(C)CC1 | 12,754 |
N#Cc1ccc(F)c(CN2CCCC(c3nnc[nH]3)C2)c1 | 12,755 |
Clc1ccc2nc(N3CCNCCC34CCOCC4)cnc2c1 | 12,756 |
CCN(C1CCCC1)S(=O)(=O)c1cn(C)nc1N | 12,757 |
Cc1c(Cl)cccc1NC(=O)COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1 | 12,758 |
CC(N)C=Cc1cccc2c1OCC2 | 12,759 |
CN1CCC(OS(C)(=O)=O)CC1 | 12,760 |
CC(=O)Nc1ccc(C(=O)N2CC(c3nc[nH]n3)C2)c(Cl)c1 | 12,761 |
CN1C(=O)Cc2cc(S(=O)(=O)N3CCC(C)(C)CC3)ccc21 | 12,762 |
CCN1CCN(C(=O)C2(C(=O)Nc3c(F)cccc3F)CC2)CC1 | 12,763 |
O=C1CN(Cc2ccoc2C(=O)O)CCN1 | 12,764 |
CCc1cccc(CC)c1NC(=O)/C(C#N)=C\Nc1cc([N+](=O)[O-])ccc1OC | 12,765 |
CC(=O)NC(C)Cc1nc(-c2ccc(F)c(F)c2)nn1CCO | 12,766 |
CCC(C)N(Cc1c(C(C)C)nn(-c2ccccc2)c1N(C)C)C(=O)c1ccccc1 | 12,767 |
O=C(NCCNc1ccc([N+](=O)[O-])cc1)C1CC2CCC1C2 | 12,768 |
Cc1ccc(-c2ccc(C(=O)NC(N)=O)o2)c([N+](=O)[O-])c1 | 12,769 |
CC(C)c1ccc(-n2nnnc2SCC(=O)NC(C)(C)C)cc1 | 12,770 |
O=c1c2ccncc2ncn1CCCc1ccccc1 | 12,771 |
CC(C)CCn1cc(OC(=O)CC(C)C)c2c1nc(CC(C)C)n1c3ccccc3nc21 | 12,772 |
CC(CNC(=O)C(C)N1C(=O)NC2(CCCC2)C1=O)N1CCc2ccccc2C1 | 12,773 |
COc1ccc(CCNc2ccc(C(=O)Nc3cc(C)on3)cn2)cc1OC | 12,774 |
Cc1nc2ccc(NC(=O)COc3cccc(C(F)(F)F)c3)cc2s1 | 12,775 |
Cc1nc(N)nc(N2CCc3cc(Cl)ccc3C2)n1 | 12,776 |
Cc1ccc(OC(=O)NCc2cccc(Br)c2)cc1 | 12,777 |
CCOC(=O)COc1c(/C=N\OC)cc(Cl)cc1OC | 12,778 |
Cc1ccc(NC(=O)CSc2ncc(-c3cccc([N+](=O)[O-])c3)n2-c2ccc(Cl)cc2)cc1 | 12,779 |
CCCCn1c(SCC(=O)N2CCc3ccccc32)n[nH]c1=O | 12,780 |
CC(C)CNC(=O)NC(C)(C)c1ccc(F)cc1 | 12,781 |
CC(C)N(Cc1ccccc1)C(=O)C(=O)NCCc1ccc(Cl)cc1 | 12,782 |
Cc1c(F)cc(C(N)=O)cc1NC(=O)C(C)N | 12,783 |
CN(c1ccccc1NC(=O)N1CCC(O)CC1)C1CCCC1 | 12,784 |
CCc1sc(C(=O)N2C[C@@H](N)[C@H](c3cnn(C)c3)C2)cc1C | 12,785 |
COc1cc([N+](=O)[O-])cc2sc(NC(=O)c3cncc(Br)c3)nc12 | 12,786 |
O=C(NC1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)C1)c1cccnc1 | 12,787 |
COc1ccc(CCNc2cc(N(Cc3ccccc3)C(C)C)ncn2)cc1 | 12,788 |
CCN(CCNC(=O)c1nc(C)oc1C)c1ccccc1 | 12,789 |
O=C(Cl)c1cc(S)c(OC(F)F)c(I)c1 | 12,790 |
CCc1c(C)nn(-c2cc(CO)ccn2)c1C | 12,791 |
Cc1ncsc1C(O)C(F)F | 12,792 |
COCc1c(C(=O)NC(C)c2cccs2)oc2ccccc12 | 12,793 |
CC(=O)N1CCC(NC(=O)N2CCC[C@H]2CN2CCOCC2)CC1 | 12,794 |
COC(=O)c1ccccc1N1CC(C(=O)N(C)CCc2ccncc2)CC1=O | 12,795 |
COc1ccc(C=CC(=O)Nc2ccc3c(c2)OCCO3)cc1OC | 12,796 |
Cn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])nc21 | 12,797 |
NCC1CCCN1C(=O)C1CN(Cc2nc3ccccc3c(=O)[nH]2)CCO1 | 12,798 |
CN(CCNC(=O)C1(S(C)(=O)=O)CCCC1)C(=O)OC(C)(C)C | 12,799 |
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