smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
CCc1ccc(NC(=O)NC(C)c2c(-n3cccc3)sc3c2CCCC3)cc1 | 3,700 |
Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])s2)c(C(=O)c2ccccc2)c1 | 3,701 |
COc1ccc(I)cc1/C=C1\N=C(SCc2ccccc2)SC1=O | 3,702 |
CC(C)(C(=O)O)c1ccc(NC(=O)CCCc2ccccc2)cc1 | 3,703 |
CN(C)CCCNC(=O)c1nc(C(=O)Nc2cccc(Cl)c2)n2ccccc12 | 3,704 |
O=C(C1CCCc2cccnc21)N1CC[C@H](O)C1 | 3,705 |
CCOc1ccc(C2C(c3cccc4ccccc34)=C(O)C(=O)N2c2ccc(N(CC)CC)cc2)cc1OC | 3,706 |
CC(C)C(=O)NC1CCCN(C(=O)c2cc3c([nH]c2=O)CCCC3)C1 | 3,707 |
NC1=C(c2nc3ccccc3s2)C(=O)CN1N=Cc1cccc([N+](=O)[O-])c1 | 3,708 |
Cn1ncc(Br)c1CNc1cc(N2CCCC2)ncn1 | 3,709 |
Cc1cc(N2CCN(CCP(=O)(c3ccccc3)c3ccccc3)CC2)nc(C(C)C)n1 | 3,710 |
CC(=O)C1CCN(S(=O)(=O)c2cnn(C)c2)CC1 | 3,711 |
COc1cc(C2NC(=O)NC(C)=C2C(=O)Nc2cc(C)ccc2C)ccc1O | 3,712 |
Cc1nscc1NC(=O)N1CCN2C(=O)CCC2C1 | 3,713 |
CCOc1cc(C(=O)NCC(=O)N2CCN(C)CC2)cc(OCC)c1OCC | 3,714 |
COc1ccc([N+](=O)[O-])c(C(=O)NC2CCN(C(=O)Nc3ccc(F)cc3)CC2)c1 | 3,715 |
O=C(NCCc1cccc(C(F)(F)F)c1)C1CC2(CCNCC2)CN1 | 3,716 |
CC(C(Cl)Cc1ccncc1)S(C)(=O)=O | 3,717 |
CC(C)C[C@H](N)C(=O)Nc1nc(CN2CC(C)OC(C)C2)cs1 | 3,718 |
CNC(=O)NC1CCCN(C(=O)c2ccccn2)C1 | 3,719 |
CC(NC(=O)c1cccc(CC#N)c1)c1nc(-c2cccnc2)cs1 | 3,720 |
Fc1cc(OC(F)(F)F)cc(F)c1Cl | 3,721 |
C[C@H](NCc1ccc(-c2cnn(C)c2)cc1)C(F)(F)F | 3,722 |
CC(C)(C)OC(=O)N[C@H](C(=O)O)c1cccc(Br)c1 | 3,723 |
CC(C)CNC(=O)c1ccccc1NC(=O)C1CCCN(S(C)(=O)=O)C1 | 3,724 |
CC(C)Nc1cnc(C(=O)NCc2cccnc2)cn1 | 3,725 |
Cc1ccccc1SCCC(CO)NC1CC1 | 3,726 |
CC1SCCN(c2ncc(C#N)cc2F)C1C | 3,727 |
COC(=O)c1c(CN2c3ccc(S(N)(=O)=O)cc3CC2C)nc2ccccc2c1C | 3,728 |
Cc1cc(Nc2ccc(Br)cc2)nc(Nc2cccc(C)c2C)n1 | 3,729 |
CCOc1ccc(NC(=O)c2ccccc2OCc2noc(C)n2)cc1OCC | 3,730 |
COC(=O)c1c(C)nc(CCN(C)C)nc1N | 3,731 |
CCc1ccc(NC(=O)CCCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1 | 3,732 |
CCC(=CCN(CC)C1CCCC1)C(=O)O | 3,733 |
CCc1ccc(NC(=O)CNc2ccc(N3CCN(C)CC3)cc2)cc1 | 3,734 |
CCc1cncc(C(=O)N2CCC[C@@H]3[C@H](O)C(C)(C)[C@@H]32)c1 | 3,735 |
CCOC(=O)c1c(NC(=O)/C(C#N)=C/c2ccccc2)sc2c1CCCC2 | 3,736 |
COc1ccc(CC(=O)N2CCCC(c3nc(N(C)C)ncc3-c3cnn(C)c3)C2)cc1 | 3,737 |
CCCCC(CC)CNc1cc(Cl)c(C)cc1Br | 3,738 |
COCCNC(=S)NN=C(C)c1ccc(Cl)s1 | 3,739 |
Cc1cc(C)c(C#N)c(SC2=C(Nc3cccc4ccccc34)C(=O)N(c3ccc(C#N)cc3)C2=O)n1 | 3,740 |
CC1NCCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C | 3,741 |
c1csc(-c2nc(NCc3ccncc3)ncc2-c2ccnc(N3CCOCC3)n2)c1 | 3,742 |
CC(=O)Nc1ccccc1Oc1ccnc(Cl)n1 | 3,743 |
COc1ccc(-c2cc(C(=O)N3CCC(NC(=O)C4CCCC4)CC3)[nH]n2)cc1 | 3,744 |
Cc1ccc(C(=O)C(C)(C)C)cc1C | 3,745 |
Cc1cccc(C(F)(F)C(F)(F)F)c1 | 3,746 |
CCCC(=O)[C@H]1CCCC[C@@H]1C(=O)O | 3,747 |
O=C(Nc1ccc(F)cc1)C(Sc1nnnn1Cc1cccs1)c1ccccc1 | 3,748 |
O=[N+]([O-])c1ccc(Br)cc1NCCC(F)(F)F | 3,749 |
[N-]=[N+]=NCC(=O)N1CCOCC2CCCCC21 | 3,750 |
COc1ccc(-c2cc(NC(=O)CN3CCC(CO)CC3)ccc2OC)cc1 | 3,751 |
CSc1cccc(NCc2sccc2Br)c1C#N | 3,752 |
CC(CN)SCC(=O)N1CCc2sccc2C1 | 3,753 |
OCCC1CN(Cc2ccc(O)c(Cl)c2)CCN1Cc1ccccc1 | 3,754 |
CN(C)Cc1cnc(C2(CCN)CCC2)s1 | 3,755 |
CCCN(CC)c1ncccc1CNCC | 3,756 |
O=C(O)C(F)(F)S | 3,757 |
COc1ccc(C2=C(C)C(Nc3ccc(C)cn3)=NS2(=O)=O)cc1 | 3,758 |
O=C(Nc1cccnc1Oc1ccccc1F)N1CCC2(CCO2)CC1 | 3,759 |
CCOc1cccc2cc(C(N)=O)/c(=N/c3ccc(Br)cc3)oc12 | 3,760 |
Cc1cc(=O)n(C)cc1NC(=O)c1coc(C2CCOCC2)n1 | 3,761 |
COc1ccc(/C=C2/NC(=O)NC2=O)cc1I | 3,762 |
O=C(CCc1ccc2c(c1)NC(=O)CO2)NCc1ccc2c(c1)OCO2 | 3,763 |
CCCOCCCn1ccc(=O)nc1S | 3,764 |
c1nnc(-n2nc(C3CC3)cc2C2CC2)[nH]1 | 3,765 |
Fc1cc(F)c2c(c1)C1(CCC1)CN2 | 3,766 |
CCC(CC#N)C(=O)c1ccc(OC)c(C#N)c1 | 3,767 |
COC(=O)c1cc(C(=O)Nc2ccnc(C(=O)N3CCN(C)CC3)c2)n(-c2ccccc2)n1 | 3,768 |
O=C(CC1CSCCN1)NCCN1C(=O)c2ccccc2C1=O | 3,769 |
CC(C)C(C)C(=O)c1ccsc1 | 3,770 |
Cc1ccc2c(c1)N(S(=O)(=O)CC1CCCS(=O)(=O)C1)CCC2 | 3,771 |
CCCNC(=O)CC(=O)Nc1c(Cl)cccc1Cl | 3,772 |
O=C(Nc1ccc(C(=O)N(CC2CCCO2)C2CCS(=O)(=O)C2)cc1)c1cccs1 | 3,773 |
Cc1ccoc1C(=O)NC(CN)CC(C)C | 3,774 |
Cc1cccc(NC(=O)c2cnc(N3CCN(C)CC3)nc2C)c1 | 3,775 |
CC(Cc1cccs1)n1cncc1CN | 3,776 |
CN1CCCN(C(=O)c2ccc(F)cc2F)c2nc3ccccc3nc21 | 3,777 |
CC(CO)C(C)NS(=O)(=O)c1cc(C(=O)O)cs1 | 3,778 |
CCOc1cccc(C(=O)OCc2cc(=O)c(OCc3ccccc3)co2)c1 | 3,779 |
O=C(NC1CCN(c2cccc(Cl)c2)C1=O)c1cnc(C2CC2)[nH]c1=O | 3,780 |
CC1(C)C(O)CC1CC(=O)N1CCCC2(C1)CC2(F)F | 3,781 |
C=CCN1C(=O)C(=O)N(CC(=O)c2ccc3c(c2)OCO3)C1=O | 3,782 |
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)c3cc4c(O)nc(N)nc4nc3C[C@H]1C)C2=O | 3,783 |
C#CCC(N)C(=O)NCc1ccccc1[N+](=O)[O-] | 3,784 |
Cc1ccc(C2Oc3ccc(C)cc3C3=C2C(c2cccs2)n2ncnc2N3)cc1 | 3,785 |
O=C(NCCc1ccc(F)cc1)c1cc(Nc2ccc(F)cc2)ccn1 | 3,786 |
CC1Oc2ccc(S(=O)(=O)Nc3nc(-c4ccccc4)cs3)cc2NC1=O | 3,787 |
CS(=O)(=O)CC(=O)NCC1NCCc2ccccc21 | 3,788 |
Cc1occc1C(=O)N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O | 3,789 |
COc1ccc(C(=O)N2CC(C)(N3CCOCC3)C2)cn1 | 3,790 |
COC(=O)C(NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1 | 3,791 |
COc1ccccc1OCC(=O)N[C@@H]1Cc2ccccc2[C@H]1N | 3,792 |
O=C(O)Cc1c(I)cc(C(F)F)cc1CBr | 3,793 |
CC(CCC(=O)O)NC(=O)c1cc(Br)cs1 | 3,794 |
CN(CCC(O)c1ccc(Br)cc1Cl)C1CC1 | 3,795 |
CCCC(N)C(=O)NCCc1ccc(-c2nc(CC)no2)cc1 | 3,796 |
O=C(CN1CCN(c2ncccn2)CC1)NCCCn1ccccc1=O | 3,797 |
CC(c1ccccc1Br)N(C)C(=O)[C@@H]1C[C@H]1C(=O)O | 3,798 |
CCCc1nc(NCC2CCN(C(=O)C(C)C)CC2)no1 | 3,799 |
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