smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
CCCc1cc(=O)oc2c(CN3CCN(C)CC3)c(O)c(Cl)cc12 | 7,700 |
CSc1ccccc1C(=O)N[C@H]1COC[C@@H]1N1CCCCC1 | 7,701 |
O=C(CCN1CCSC1=O)NC(CN1CCCC1=O)c1cccc(C(F)(F)F)c1 | 7,702 |
CCC(CC)(CNC(=O)C(NC(=O)c1ccccc1C)C(C)C)C(=O)O | 7,703 |
COc1cccc(-n2nnc(C(=O)O)c2CSc2ncccn2)c1 | 7,704 |
Cc1nnc(NC(=O)CSc2nnc(-c3ccoc3C)n2-c2cccc(Cl)c2)s1 | 7,705 |
O=C(CCc1c[nH]nn1)NC1c2ccccc2CC12CCOCC2 | 7,706 |
Cc1cccc(C(=O)N2CCCOC(CN)C2)c1NC(=O)c1ccncc1 | 7,707 |
Cn1cnn(CC(=O)N2CCN3C(=O)CCC3C2)c1=O | 7,708 |
CC(CC(=O)Nc1ccc(CS(N)(=O)=O)cc1)C1CCCNC1 | 7,709 |
CN(C(=O)Nc1cccc(N2CCCCCC2)c1)C1CC(O)C1 | 7,710 |
CC(CN1CCCCCC1)NCc1ccc(CN)cc1 | 7,711 |
NCCCC(=O)N1CCc2c(OC(COP(=O)(O)O)COP(=O)(O)O)ccc([N+](=O)[O-])c21 | 7,712 |
Cc1cc(CC(=O)NCCN2CCCC2(C)C)n(C)n1 | 7,713 |
O=C(NC1CC2CC1C1CCCC21)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 | 7,714 |
CC1(C(=O)N2CCCN(Cc3noc(C(C)(C)C)n3)CC2)CCCO1 | 7,715 |
Cc1ccc(C(=O)NCC(=O)Nc2ccc(Cl)cc2C)cc1C | 7,716 |
CNC(C)CCCCOc1cccc(F)c1 | 7,717 |
Cc1cnc(C2CSCCS2)s1 | 7,718 |
COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)cc1 | 7,719 |
CCCOc1ccc(CNC(=O)COc2cc(C)ccc2C(N)=O)cc1 | 7,720 |
O=C1c2cccc(S(=O)(=O)[O-])c2C(=O)c2cccc([N+](=O)[O-])c21 | 7,721 |
Cn1cc(C(=O)NCCCn2ccnc2)c(=O)n(C)c1=O | 7,722 |
Cc1ccc(N2C(=O)c3ccccc3C2Nc2ccc(F)cc2F)nc1 | 7,723 |
CCc1cc(Br)c(OC(F)(F)F)c(CC(=O)OC)c1 | 7,724 |
COc1ccc(S(=O)(=O)N(C)C2(C)CCS(=O)(=O)C2)cc1C | 7,725 |
COc1ccc(S(=O)(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)cc1 | 7,726 |
O=C(COC(=O)c1nccc2ccccc12)NCc1ccc2c(c1)OCO2 | 7,727 |
CCC(Nc1cc(Cl)ccc1N(C)C)C(C)C | 7,728 |
Cc1ccc(C)c(CSc2nnc(Cc3ccccc3)n2/N=C\c2cn(C)c3ccccc23)c1 | 7,729 |
COc1ccccc1CNC(=O)c1oc2c(c1C)-c1nn(Cc3cccc(Cl)c3)cc1CC2 | 7,730 |
CC(C)C(CNC(=O)OC(C)(C)C)C(C#N)NCc1ccccc1 | 7,731 |
Cc1c(C(=O)N2CC[C@@H]3OCC(=O)N[C@H]3C2)c(O)nc2ccccc12 | 7,732 |
CC(=O)N1CCN(C(=O)COC(=O)c2nc(Cl)ccc2Cl)CC1 | 7,733 |
Cc1ncc(CN2C(=O)NC3(CCc4ccccc43)C2=O)s1 | 7,734 |
CC1CCCC1NC(=O)N(C)C(C)C(C)S(C)(=O)=O | 7,735 |
Cn1c(=O)c(-c2noc(C(=O)NCc3ccccn3)n2)nn(-c2ccc(F)cc2)c1=O | 7,736 |
CC(C)(C)c1ccc2c(c1)CN(CCCN1CCOCC1)CC2 | 7,737 |
O=C(CCCC(=O)c1ccccc1)Nc1ncc(CN2C(=O)c3ccccc3C2=O)s1 | 7,738 |
CNCC1CCCCN1S(=O)(=O)CCS(C)(=O)=O | 7,739 |
O=C(C(c1ccccc1)c1ccccc1)N1C[C@H](O)[C@H](O)CO1 | 7,740 |
Brc1ccc2[nH]c(-c3ccc(I)cc3)nc2c1 | 7,741 |
CCN(Cc1cccs1)c1ncnc(Cl)c1OC | 7,742 |
COC(C)CC(=O)C(C)C | 7,743 |
O=C1C2Cc3ccccc3CN2C(=O)N1CC1CCCS(=O)(=O)C1 | 7,744 |
Cn1ccnc1CNc1nnc(C(C)(C)C)s1 | 7,745 |
CC1CCCN(C(C)(C)CNC(=O)N2CCN(CC(=O)NC3CC3)CC2)C1 | 7,746 |
CCC(O)CCNC(=O)[C@@H](N)C(C)(C)C | 7,747 |
CCOc1ccc(-c2cc3c(=O)n(CCC(=O)NCc4ccc(CC)cc4)ccn3n2)cc1 | 7,748 |
Cn1ncc2c(SCCOc3ccc4ccccc4c3)ncnc21 | 7,749 |
O=C(Cl)c1cccc(F)c1C(=O)Cl | 7,750 |
Cn1ncnc1NC(=O)CC(C)(C)CC(=O)O | 7,751 |
Cc1cccc(CCCN2CCc3cnc(N)nc3C2)c1 | 7,752 |
COC(=O)N1CC(C)(Nc2nc(-c3ccccc3C)ns2)C1 | 7,753 |
OCC(NC1CCCC1)c1ccc(Cl)cc1Br | 7,754 |
CCn1cnc(CN(C)Cc2ccncc2)c1 | 7,755 |
O=C(C1CCC1)C1CCCC(F)(F)C1 | 7,756 |
CCN(CC)CCCN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)Nc1ccc(F)cc1 | 7,757 |
Cc1cc(Br)cc2[nH]c(-c3nonc3N)nc12 | 7,758 |
CCOc1ccc(NC(=O)c2ccccc2NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1 | 7,759 |
Cn1c(CO)nnc1C1CCN(Cc2cccc(OC3CCCC3)c2)CC1 | 7,760 |
CCCSc1cc(N)cc(F)c1 | 7,761 |
O=C(CCn1cnnn1)NC1(c2cc(F)ccc2F)CC1 | 7,762 |
COC(=O)C(C)CN(CCC1=CCCCC1)C(=O)c1ccc(OC)cc1 | 7,763 |
CCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3ccc(C)cc3)ccc21 | 7,764 |
CCc1ccc(C(=O)CCCl)c([N+](=O)[O-])c1 | 7,765 |
CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)c1ccc(OC)cc1 | 7,766 |
O=C(NC1CCN(CC(F)(F)F)C1=O)c1cccc2[nH]c(CO)nc12 | 7,767 |
Nc1cc(N)cc(C(=O)OC2CCOC2)c1 | 7,768 |
Cc1ccc(F)cc1-c1noc(C(O)CN)n1 | 7,769 |
Cc1ccc(Cl)c(OCCN2CCNCC2)c1 | 7,770 |
COc1c(Cl)cc(C(=O)NCC(c2ccsc2)N(C)C)cc1Cl | 7,771 |
COC(=O)CS(=O)(=O)NC(C)c1cccc(Cl)c1 | 7,772 |
COc1ccc2c(CC(=O)NC3CCC(C(=O)O)CC3)coc2c1 | 7,773 |
CCC1CCC(N(C)C(=O)N[C@@H](C)C(=O)O)CC1 | 7,774 |
CN(C)C1(CNC(=O)c2ccc3cc[nH]c3n2)CCC1 | 7,775 |
CCC(C)CN(C)c1cccc(N)c1C | 7,776 |
Cc1ccc2oc(NCC3(N(C)C)CCOCC3)nc2c1 | 7,777 |
Nc1c(C(=O)O)cc(C(F)F)cc1[N+](=O)[O-] | 7,778 |
CCOc1cc(Cl)c(C(C)Br)cc1Cl | 7,779 |
CCn1cc(-c2cc(C)ccc2O)cn1 | 7,780 |
O=C(CCc1nc(-c2ccc(F)cc2)no1)N1CCCc2ccccc21 | 7,781 |
CCOc1ccc(S)c(C(=O)OC)c1OC(F)F | 7,782 |
CCc1nc2c(C)cccn2c1C(=O)NCCCCCCCCCCC(=O)O | 7,783 |
CC1([C@H]2[C@H](N)C2(C)C)CCOCC1 | 7,784 |
COCCCNC(=O)N1CCC(NC(=O)Cc2cccs2)CC1 | 7,785 |
Cc1ccnc(C(C)NC(=O)c2cncc(OCC(F)F)c2)n1 | 7,786 |
COc1ccc(NC(=O)c2ccc(C3CCCO3)s2)cc1C(=O)N(C)C | 7,787 |
O=C(O)[C@H]1Nc2c(Cl)ccc([N+](=O)[O-])c2[C@H]2C=CC[C@@H]12 | 7,788 |
Cc1ccc(N2C(=O)CN(S(C)(=O)=O)CC2(C)C(=O)NC2CCCCCCC2)cc1C | 7,789 |
CC1CCCN(c2nn3c(=O)c(C(=O)N4CCOCC4)cnc3s2)C1 | 7,790 |
CNC1CCN(Cc2csnn2)C1=O | 7,791 |
CCOc1cc(/C=C(\C#N)C(N)=O)ccc1OCCOCCOc1ccc(C)cc1 | 7,792 |
O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)C2CCN(c3nc4ccccc4o3)CC2)CC1 | 7,793 |
O=C1CCC(CC(=O)NCc2cc(O)c3ccccc3n2)CN1 | 7,794 |
Cc1cccc(C(=O)NCCSCC(=O)O)c1 | 7,795 |
Cc1cccn2c(=O)c3cc(C(N)=S)c(=N)n(Cc4ccco4)c3nc12 | 7,796 |
Nc1cc(F)ccc1NC(=O)CC1CCCCO1 | 7,797 |
CCCN1CCN(C(=O)c2ccccc2OCc2noc(C)n2)CC1 | 7,798 |
Cc1nc(CCNC(=O)Nc2ccc3c(c2)CC(C)O3)nc2c1CCC2 | 7,799 |
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