smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
CCOC(=O)C1CCCN(C(=O)C2CNC2)C1 | 6,700 |
CC(NC(=O)C(C)c1cccc(O)c1)c1c(F)cncc1F | 6,701 |
CC(C)C(c1ccccc1)C(C=O)NC(=O)OC(C)(C)C | 6,702 |
COc1ccc(C(=O)N2CCN(c3nc4c(C)c(Cl)ccc4s3)CC2)cc1 | 6,703 |
CC1(C)CC(N)CC(C)(C)N1C(=O)c1ccc(S(N)(=O)=O)o1 | 6,704 |
COc1ccc(C(=O)N/N=C(/C)c2cccc(N)c2)cc1OC | 6,705 |
COC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N1CCN(C(=O)c2ccco2)CC1 | 6,706 |
OCCCNCc1sccc1Cl | 6,707 |
CO[C@@H]1C[C@@H](COc2cccnc2)N(CC(=O)N2CCCCCC2)C1 | 6,708 |
CC(C)c1ccc(CCC(=O)Nc2cn[nH]c2C#N)cc1 | 6,709 |
CN1CCC2(CC1)CN(Cc1ccc(C3CCCCO3)o1)CCCN2C | 6,710 |
Cc1ccc(Cl)cc1C(Cl)c1ccc(F)cc1 | 6,711 |
CCCN(C)C(=O)c1cnn2c1N[C@@H](C)C[C@H]2C(F)F | 6,712 |
CCn1nc(C(=O)N2CCN(CC(=O)NC)CC2)cc1C | 6,713 |
COc1ccc(OC(=O)c2cc(-c3cccs3)on2)cc1 | 6,714 |
COCc1cccc(CNC(=O)c2cc(C3CC3)nn2-c2ccccc2)c1 | 6,715 |
CC(N)c1nnc(C2CCCCCC2)[nH]1 | 6,716 |
CCOCCCNC(=O)c1c(-c2cccnc2)noc1C | 6,717 |
ClCc1cnc(-c2ccncn2)nc1 | 6,718 |
COc1ccc(C)cc1NC(=O)c1ccnc(NCc2ccc(C)cc2)c1 | 6,719 |
CCOC(=O)c1ccccc1NC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O | 6,720 |
COc1cc(NC(=O)c2ccc3c(-n4ccnc4)c4c(nc3c2)CCCC4)cc(OC)c1OC | 6,721 |
Cc1cccc(CC(=O)NCCN2C(=O)Cc3ccccc32)c1 | 6,722 |
COc1cc(N2C(=O)C(O)=C(c3ccc(F)cc3)C2c2c[nH]c3ccccc23)c(OC)cc1Cl | 6,723 |
O=C(NCC1(O)CCc2ccccc21)Nc1ccc2c(c1)C(=O)CCC2 | 6,724 |
CCc1cc2cccc(C)c2nc1SCC(=O)NCc1cccs1 | 6,725 |
CCCN1CCC(NC(=O)N2CCC(N3CCCC3=O)CC2)CC1 | 6,726 |
Cc1nc(C(=O)N(CCO)C2CCN(C)CC2)sc1C | 6,727 |
COc1ccc(CN(Cc2ccncc2)[C@@H]2CCC[C@H]2Cc2cc(C)no2)cc1OC | 6,728 |
O=C(CNc1ccccc1C(F)F)N1CCc2ccccc2C1 | 6,729 |
CCCOC(=O)c1ccc(N/C=C(\C#N)c2nc3ccccc3[nH]2)cc1 | 6,730 |
CC(C)Oc1ccc(-c2cc(C(=O)O)c3cc(F)ccc3n2)cc1 | 6,731 |
C=CCOc1ccc(C)c[c]1[Mg+] | 6,732 |
CNc1cc(C)nc(C2(C)CCCN2C(=O)c2cccc(F)c2)n1 | 6,733 |
CC(O)CCn1cnc(Cl)c(Cl)c1=O | 6,734 |
CC(C)C(N)CNC(=O)c1csc(I)c1 | 6,735 |
CC(C)[C@@H](CC(=O)O)NC(=O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCC1 | 6,736 |
Cc1ccccc1CC(CNC(C)C)CC(C)C | 6,737 |
Cc1cn2c(n1)CCC(C(=O)N1CCC(C(F)F)CC1)C2 | 6,738 |
O=C(O)c1ccc(-c2ccc(Br)cn2)cc1 | 6,739 |
Cc1ccc(NC(=O)/C=C/c2ccc(O)cc2)cc1 | 6,740 |
CCn1cnc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)c1 | 6,741 |
CCn1c(NC(=O)C(C)C)c(-c2ccc(OC)cc2)c(=O)c2ccccc21 | 6,742 |
CCOc1ccc(Cl)c(C#N)c1[N+](=O)[O-] | 6,743 |
CCOc1ncccc1C(=O)N1CCCC(N2CCN(C(=O)[C@@H]3CCN(C)[C@@H]3C)CC2=O)C1 | 6,744 |
Cc1cc(O)ccc1NCc1c[nH]nc1C | 6,745 |
Cc1cc(Nc2cc(Nc3ccccc3C(C)(C)C)ncn2)no1 | 6,746 |
Cc1cncnc1NCC(O)c1ccc(OC(F)(F)F)cc1 | 6,747 |
CC(C)(C)C(=O)Nc1ccc(S(=O)[O-])cc1 | 6,748 |
C=Cc1ccc(S(=O)(=O)Nc2ncn(C3CCCCC3)n2)cc1 | 6,749 |
CCOc1ccc(CCNC(=O)Cn2c3ccccc3c3cn[nH]c(=O)c32)cc1OCC | 6,750 |
COc1ccc(CC(=O)Nc2c(F)cccc2F)c(OC)c1 | 6,751 |
O=C(CCc1ccccc1F)Nc1ccc2c(c1)CN(C(=O)c1cccs1)CC2 | 6,752 |
CCn1nccc1C=CC(=O)Nc1ccc(C(=O)OC)c(F)c1 | 6,753 |
CC(=O)c1cc(-c2ccccc2)n(CCC(=O)N2CC(C)CC(C)C2)c1C | 6,754 |
N#Cc1nc(-c2ccccc2)oc1NCC(c1ccccc1)N1CCOCC1 | 6,755 |
COC(=O)c1sccc1NS(=O)(=O)c1ccc(Br)cc1Cl | 6,756 |
CC(=O)Nc1cccc(C(C)NC(=O)N2CCC3(CCN(C)C3=O)CC2)c1 | 6,757 |
Cc1cc(C)c(C)c(OCCC=O)c1 | 6,758 |
Nc1cc(Br)c2nc(NC(=O)c3ccco3)sc2c1 | 6,759 |
Cc1ccn(CCNCCC(C)(C)C)n1 | 6,760 |
CC(C)c1nc(C(=O)NC2CCCC3(C2)N=N3)cs1 | 6,761 |
Cc1cc(C(=O)N2CCN(CCC(=O)O)CC2)c(C)o1 | 6,762 |
O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)NCc1ccc(Cl)cc1 | 6,763 |
CCOC(=O)c1c[nH]c(SCC(OCC)OCC)n1 | 6,764 |
CC1=C(c2cccc(Br)c2)S(=O)(=O)N=C1N1CCN(C2CCCCC2)CC1 | 6,765 |
Cc1cc(O)nc([N+](=O)[O-])c1OC(F)(F)F | 6,766 |
Cc1csc(-c2ccc(CNC(=O)c3cc(C)on3)cc2)n1 | 6,767 |
O=C(NCc1c(-c2cccs2)n(Cc2ccccc2)c2ccccc12)NC1CCCC1 | 6,768 |
O=C(N1CCOC(CF)C1)C1(c2ccc(F)cc2)CCC1 | 6,769 |
NNc1c(S)cccc1C=O | 6,770 |
CC(CC#N)N(C)c1cc(=O)[nH]cn1 | 6,771 |
COc1cccc(OC)c1C(=O)N1CCCN(C(=O)c2ccccc2O)CC1 | 6,772 |
Cc1ccncc1C(=O)Nc1[nH]nc2c1COCC2 | 6,773 |
O=C(NC1CCCC12CCOCC2)C1CCCS1 | 6,774 |
CC1CN(C(=O)NC2CCN(c3ccccc3Cl)C2=O)CC(C)(C)O1 | 6,775 |
COc1ccc(Nc2ncc(C)cn2)cc1N1CCCCC1=O | 6,776 |
CC(C)C(Oc1cccc(Cl)c1)C(=O)N(C)Cc1c[nH]cn1 | 6,777 |
CN1CCN(C(=O)C2CC2)CC1 | 6,778 |
CCCN(CC)C(=O)c1c2c(nc3ccccc13)CCN(C)C2 | 6,779 |
COCC(=O)N1CCN(c2nnc(SCC(=O)NCc3ccco3)s2)CC1 | 6,780 |
COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)NCCN)c1 | 6,781 |
Fc1cnc(NC(CC2CCOC2)c2ccccc2)nc1 | 6,782 |
COc1ccc(CC2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1 | 6,783 |
CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O | 6,784 |
O=C(O)C1(c2csc(Br)c2)CC(O)C1 | 6,785 |
FC(F)Oc1ccc(S)c(Cl)c1C(F)F | 6,786 |
Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)NC1(C)Cc2ccccc2C1 | 6,787 |
CCCCc1ccc(NC(=O)c2cnn(C)c2)cc1 | 6,788 |
Cc1ncc(CN(C)C(=O)c2cc(N)n[nH]2)s1 | 6,789 |
Cc1nnc(C2CN(C(=O)c3ccccc3OCC3CC3)CCO2)o1 | 6,790 |
O=C1C2CC3CCCCC3N2C(=O)N1CCOc1cccc(C(F)(F)F)n1 | 6,791 |
O=C(C1CC2CCC1CC2)N1CCC(Nc2cccnn2)CC1 | 6,792 |
C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12 | 6,793 |
COc1ccc(C(=O)N2CCc3ccc(CNS(=O)(=O)c4cccc(C)c4)cc32)cc1 | 6,794 |
Brc1ccc(C2CC(NCCC3CCC3)C2)cc1 | 6,795 |
CC(C)(C)N1CC(NC(=O)N2CCN(c3ncccc3F)CC2)CC1=O | 6,796 |
O=C(NC1CCCOCC1)C1COc2ccccc2O1 | 6,797 |
COc1ccc(C(=O)NCC(C)C(=O)O)c(I)c1 | 6,798 |
COc1ccccc1C1C(c2ccc(Cl)c(Cl)c2)=C(O)C(=O)N1c1ccc(Oc2ccccc2)cc1 | 6,799 |
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