smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
CCC1(C)CCN(C2=CC(=O)CC2)CC1 | 8,700 |
Cc1cc(NC(=O)C2CCC(C(=O)N3CCc4ccccc43)CC2)no1 | 8,701 |
OCc1cc(C(F)F)c(OC(F)F)cc1OC(F)(F)F | 8,702 |
Cc1cc(O)c2c(c1)C(=O)[C@@]13C(=C(O)[C@H]4[C@@H](O)[C@@H]1[C@H]1[C@H](O)[C@@H]3C(O)=C3C(=O)c5c(O)cc(C)cc5C(=O)[C@@]314)C2=O | 8,703 |
COc1ccc2c(C(=O)Nc3ccc(Cl)cc3Cl)c[nH]c2c1 | 8,704 |
C[C@@H]1OCC[C@@H]1NC(=O)Cc1ccc(F)cc1Cl | 8,705 |
C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1F | 8,706 |
Cn1nnn(CN2CCN(c3cccc(Cl)c3)CC2)c1=S | 8,707 |
CC(C)C(N)COCC1CCCCO1 | 8,708 |
CC(C)CCOc1ccncc1CNC(C)C | 8,709 |
CCCOC(=O)c1c(F)cc(F)cc1F | 8,710 |
CCCn1cc(Cl)cc1C(=O)NCC1CCCN1 | 8,711 |
CC1CC(C)N(C2CCC(N)CC2)C1 | 8,712 |
Cc1nc(C(=O)N2CCCC2CC2(C)NC(=O)NC2=O)c(C)s1 | 8,713 |
CCc1cnc(NC(=O)N2CC(=O)N(CCOC)C2)s1 | 8,714 |
Cn1nc(O)c2c1CN(C(=O)Nc1cc(F)c(F)c(F)c1)CC2 | 8,715 |
N#CC1=C2SCN(c3ccc(F)cc3)CN2C(=O)CC1c1ccc([N+](=O)[O-])cc1 | 8,716 |
CC(C)(C)c1cc(C2=N/C(=C/c3ccc([N+](=O)[O-])cc3)C(=O)O2)cc(C(C)(C)C)c1 | 8,717 |
CS(=O)(=O)CCC(CN)Cc1ccccc1Cl | 8,718 |
CC(NCc1c[nH]cn1)c1nccs1 | 8,719 |
CCOc1ccc(C=O)c(C(F)(F)F)c1OC | 8,720 |
CCOC(=O)c1ccc2nc(Nc3nc4ccccc4nc3C)sc2c1 | 8,721 |
Cc1cc2c(cc1Cl)C(=O)CC1(CCN(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)CC1)O2 | 8,722 |
Cc1nn(C)c(C)c1C(=O)NCc1cc2c(s1)CCCC2 | 8,723 |
C#C[C@@H](O)c1cc(C)ccc1F | 8,724 |
CCOc1ccccc1NC(=O)COc1ccc(-c2csc(C)n2)cc1NC(C)=O | 8,725 |
CN(Cc1cccc(Cl)c1)C(=O)c1ccncc1 | 8,726 |
CCNc1cc(N2CCN(C(=O)c3ccc(OCC)cc3)CC2)nc(C)n1 | 8,727 |
Cn1ncnc1CC1COCCC1N | 8,728 |
CC(C)CNC(=O)Cc1cccc2ccccc12 | 8,729 |
CN(C)CCNC(=O)c1nc(C(=O)NCCc2ccccc2)n2ccccc12 | 8,730 |
Cc1ccc(NC(=S)N2CCN(C(=O)c3ccco3)CC2)c(Br)c1 | 8,731 |
CCN(CC)c1ccc(N2CC(C(=O)Nc3cc(C)cc(C)c3)CC2=O)c(C)c1 | 8,732 |
O=C(CCCNc1ccccc1[N+](=O)[O-])N1CCN(c2ncccn2)CC1 | 8,733 |
O=C(NCCc1ccc2c(c1)OCCO2)Nc1nccs1 | 8,734 |
COc1ccc(-n2c(SCc3cc(OC(F)F)ccc3Cl)nc3sc4c(c3c2=O)CCCC4)cc1 | 8,735 |
Nc1nc(C2CCCC2)nc(N2CCC3(CCC3)C2)n1 | 8,736 |
CCNc1cc(NC(CC)c2nccs2)ncn1 | 8,737 |
CC(NC(=O)N(C)Cc1ccncc1)c1csnn1 | 8,738 |
CC1(C)CCCN1Cc1ccnc(Cl)c1 | 8,739 |
Cc1csc2ncc(C(=O)NC3(CC(=O)O)CCCC3)c(=O)n12 | 8,740 |
COc1cc(CO)ccc1C(=O)N1CC(O)C(C)(C)C1 | 8,741 |
CCC1CN(C(=O)C(=O)Nc2ccc(S(C)(=O)=O)nc2)C(CC)CO1 | 8,742 |
CC(NC(=O)c1cc2c(s1)CCOC2)c1cnccn1 | 8,743 |
OCc1ccc(OCC2CC2)c(Br)c1 | 8,744 |
COCc1ccccc1NCCC(C)C | 8,745 |
CN(C)CCNCc1cccs1 | 8,746 |
Cc1[nH]nc(C(=O)N2CCCC2C(=O)O)c1[N+](=O)[O-] | 8,747 |
CC(C)N(CCCC(=O)O)C(=O)C1CC=CCC1 | 8,748 |
O=C(CCCOc1ccccc1)NCc1cccc(Br)c1 | 8,749 |
CCC(C)Nc1cc2nc(C)sc2cc1N | 8,750 |
O=C(CNC(=O)c1ccccc1)NC1CCCC1 | 8,751 |
Cc1[nH]c2ccc(C(=O)NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2c1C | 8,752 |
COc1cc(/C=N/NC(=O)CCC(=O)Nc2ccc(I)cc2)ccc1O | 8,753 |
CC1(C)C(O)CC1Nc1cc(Br)ncn1 | 8,754 |
CC(C)[C@@H](NS(=O)(=O)CCC1CC1)C(=O)O | 8,755 |
Cc1ccsc1C(N)c1snnc1C | 8,756 |
CCn1cc(C(=O)NC(CC)(CC)C(N)=O)c(C2CC2)n1 | 8,757 |
COc1cc2c(cc1OC)C(CC(=O)N1CCCC1)CC2 | 8,758 |
O=C(CN1CCN(CCSc2ccccc2)CC1)NC1CC1 | 8,759 |
O=C(NNC(=O)C1CCCCC1)c1cccnc1 | 8,760 |
O=C(CNc1ccccc1[N+](=O)[O-])NCC1(C(=O)O)CC1 | 8,761 |
Cc1noc(C(C)(C)NC(=O)C2CCc3cc(F)ccc32)n1 | 8,762 |
CC1(C(=O)O)CCCC1NC(=O)OCc1ccccc1 | 8,763 |
CCN(CCCNC(=O)C1CC1C(=O)O)S(C)(=O)=O | 8,764 |
Cc1n[nH]c(C2CC2)c1C(=O)NC(CO)c1ccc(F)cc1 | 8,765 |
N=C1/C(=C\c2ccc(SCc3ccc(Cl)cc3)o2)C(=O)N=C2SC(c3cccs3)=NN12 | 8,766 |
CC1OCCC1C(=O)NCC(C)(C)CO | 8,767 |
COc1ccc(-n2c(SCC(=O)Nc3cccc(C(=O)O)c3)nnc2-c2ccco2)cc1 | 8,768 |
CCOC(=O)CN(CC(=O)NC(C)(C#N)C1CC1)Cc1ccc(F)cc1 | 8,769 |
COC1CCN(CC(=N)N)C1 | 8,770 |
CCCCCCCCn1c(=O)c(C(=O)Nc2ccccn2)c(O)c2ccccc21 | 8,771 |
CC(C)CN(C(=O)CN(C)C(=O)c1cccc(-n2cnnn2)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O | 8,772 |
CCOc1cc(NC(=O)Nc2ccc3ccccc3c2)cc(OCC)c1OCC | 8,773 |
Cc1noc(C)c1S(=O)(=O)NCC1(C)CCCO1 | 8,774 |
CCNCc1ccc(OCc2ccccn2)cc1 | 8,775 |
CCCN(C)c1ncc(CNCC)c(C)n1 | 8,776 |
CCCOCc1nc(C2(N)CCC2)no1 | 8,777 |
CNC(=O)c1ccsc1NC(=O)NC1CC(=O)N(C2CC2)C1 | 8,778 |
COc1ccc(CCNC(=O)C2(C(=O)Nc3cccc(Cl)c3C)CC2)cc1 | 8,779 |
Cc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C)cc1C | 8,780 |
COCCN(Cc1cccc(OC)c1)CC(O)COc1ccc(OC)cc1 | 8,781 |
Cc1c(C(=O)NC2CCCC(C)C2C)oc2ccc3c(c12)C(O)CC1(CCCCC1)O3 | 8,782 |
O=C(CCl)NC1CCC(F)(F)C1 | 8,783 |
Cn1ncc2c(=O)[nH]c(NC3CCOC(C(C)(C)C)C3)nc21 | 8,784 |
CC1(C)CCCCC1C(=O)Nc1ccc(C(=O)NC2CC2)cc1 | 8,785 |
O=C(C1=C(O)C(=O)N(c2cccc(Cl)c2)C1c1cccnc1)c1ccc(Cl)cc1 | 8,786 |
COc1ccc(Cl)cc1N1C(=O)CC(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1=O | 8,787 |
COc1ccc(OCCC2(N)CCC2)cc1 | 8,788 |
CCc1ccc(C(=O)COC(=O)C2=NNC(=O)CC2)cc1 | 8,789 |
O=C(Nc1cccnc1)c1ccc(-n2ncc3cccnc32)o1 | 8,790 |
C[C@H]1C[C@H](NC(=O)c2ccc(=O)n(C)n2)c2ccsc2S1(=O)=O | 8,791 |
CN(CC(=O)NCc1sc2ccccc2c1Cl)C1CCNCC1 | 8,792 |
Cc1csc(CN2C(=O)c3cccc(N4CCN(Cc5cccc(Oc6ccccc6)c5)CC4)c3C2=O)n1 | 8,793 |
CCNCCCc1ncc(-c2sccc2Cl)o1 | 8,794 |
CN(CC(F)F)c1ccc(CNC(C)(C)C)nn1 | 8,795 |
CN1CCN(CCC2(N)CCC2)CC1(C)C | 8,796 |
CCCCC(CC)CNC(=O)c1c(C)oc2nc[nH]c(=O)c12 | 8,797 |
O=C(NC1CC2CC2C1)N1CCCN(C(=O)C2CC2)CC1 | 8,798 |
COc1ccc(CNC(=O)c2cc(N3CCN(C(C)=O)CC3)ncn2)cc1OC | 8,799 |
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