smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
C=CC(=O)N1CCC[C@@H](C(=O)O)C1 | 4,800 |
CCc1ccc(N2C(=O)C(Nc3ccc(CC(=O)OC)cc3)=C(Sc3ccc(C)cc3)C2=O)cc1 | 4,801 |
COCCNC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1 | 4,802 |
Cc1ccnc(C2(C(=O)O)CCCC2)n1 | 4,803 |
Cc1cc(Br)cc2cc(C(N)=O)c(=O)oc12 | 4,804 |
O=C(NCc1ccc(N2CC=CC2)cc1)N1CCN(c2ccc(Cl)cn2)CC1 | 4,805 |
CNC(=O)C(C)NCc1ccc(S(C)(=O)=O)cc1 | 4,806 |
CC(C)Sc1c(Cl)cccc1NC(=O)N1CCCC(CO)C1 | 4,807 |
COc1ccc(C(=O)NCc2ccc(C)cc2)cc1S(=O)(=O)NC1CC1 | 4,808 |
COc1ccc(C2SCCN2C(=O)c2ccc3c(c2)OCO3)cc1OCc1ccccc1 | 4,809 |
C=CCSc1cccc(CNC)c1 | 4,810 |
O=C(Nc1ccc(Oc2ccccc2)cc1)c1c2c(nc3ccc(Cl)cc13)CCC2 | 4,811 |
CCS(=O)(=O)Nc1ccc(C2=NN(S(C)(=O)=O)C(c3ccccc3F)C2)cc1 | 4,812 |
Cc1nsc(N)c1-c1nc2cc(F)c(F)cc2[nH]1 | 4,813 |
CNCC1CCCN1C(=O)Cc1ccc2c(c1)CCCC2 | 4,814 |
CCCC(C)N[C@H](C)c1ccccc1Br | 4,815 |
CCOc1ncccc1NC(=O)CNc1ccc(C#N)cc1 | 4,816 |
COc1nc(C)ccc1C(=O)N1CCOC2(CCc3ccccc32)C1 | 4,817 |
C=CCN(CC1CCCCC1)C(=O)c1cccc(N)c1 | 4,818 |
CCCOc1ccc(CCC(=O)NC(C)(C)CCC(=O)O)cc1 | 4,819 |
COCc1c(C)nn(C(C)(C)C)c1OCC1CC1 | 4,820 |
C[C@@H](Nc1cc(=O)n(C)c(=O)n1C)c1ccc(F)cc1Cl | 4,821 |
Cn1ccnc1SCCNc1nc2nonc2nc1N1CCSCC1 | 4,822 |
CCOC(CCOc1ccccc1F)C(=O)O | 4,823 |
CCCC(F)(CN)Cc1c(Cl)cccc1Cl | 4,824 |
O=Cc1cnn2c1CC(F)(F)C2 | 4,825 |
Cc1cc(O)nc2nn(-c3ccccc3)cc12 | 4,826 |
CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC3CCN(C(C)=O)C3)c2)cc1 | 4,827 |
CCOc1nn(CC)cc1-c1nnc(SCc2ccccc2)n1C | 4,828 |
CC(CC#N)N(C)c1cccc(F)n1 | 4,829 |
O=C(O)c1ccc(SC2CCCCCC2)cc1 | 4,830 |
Cc1noc(C)c1CC(=O)N1CCc2nc(N(C)C)sc2C1 | 4,831 |
CCCCC1Nc2ccc(F)cc2NC1=O | 4,832 |
CC(CS)COc1c(F)cccc1Cl | 4,833 |
O=C(NCc1ccccn1)c1cccc(OC2CCN(C(=O)c3ccoc3)CC2)c1 | 4,834 |
O=C(COC(=O)c1ccccc1Oc1ccccc1)NC1CCCC1 | 4,835 |
Cc1cccc(-c2nccc(N3CCC(C(=O)Nc4ccc(C)cc4C)CC3)n2)c1 | 4,836 |
O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(NC2CCCC2)nn1 | 4,837 |
C[C@H](NCC1CCC1)c1ccccc1Cl | 4,838 |
CCOC1CC(O)(CNC(=O)c2ccc(F)c(O)c2F)C1 | 4,839 |
CC1(NCc2nc3c(s2)CCC3)CC1 | 4,840 |
CCCCCCCCCCOc1ccc(C2=CCC(C)CC2)cc1 | 4,841 |
O=C(Nc1ccc(Br)o1)Nc1ccccc1Sc1ccccc1 | 4,842 |
CC(=O)N1CCC(NCc2ccc(C#N)c(F)c2)c2ccccc21 | 4,843 |
O=C1CNC(=O)N1Cc1nc(-c2ccncc2)nn1C1CCCCC1 | 4,844 |
CN1CCN(C(=O)c2cccn3ncnc23)CC1=O | 4,845 |
COc1cccc(C2=N/C(=C/c3ccc(C(C)(C)C)cc3)C(=O)N2)c1 | 4,846 |
COc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1Cl | 4,847 |
Cn1c(SCc2ccccc2Cl)nnc1-c1ccccc1Br | 4,848 |
COCCC(=O)N1CCC(c2nc(C)c(CC(=O)N3CCCCC3)c(C)n2)C1 | 4,849 |
CCC1CCCCN1c1ccnc(C(=O)Nc2ccc(C)cc2)c1 | 4,850 |
C=CCC1(CO)CCCN(Cc2cnc(N3CCOCC3)nc2)C1 | 4,851 |
CCOC(=O)Cc1c([N+](=O)[O-])cc(I)nc1C(F)F | 4,852 |
O=CC1(Cc2ccc(F)cc2F)CCC1 | 4,853 |
COC(=O)c1cc(Nc2ccc(F)cc2)c2cc(F)ccc2n1 | 4,854 |
CNc1cc(COC)nc(-c2ccc(Br)cn2)n1 | 4,855 |
CC(C)=NNC(=O)CNC(=O)CNS(=O)(=O)c1ccc(C)cc1 | 4,856 |
CC(NC(=O)CC1CCCCO1)C(C)C(=O)O | 4,857 |
OC(CBr)c1cccnc1Br | 4,858 |
O=C1CN(CC(=O)N2CCC(N3CCc4ccccc4C3)CC2)C(=O)N1 | 4,859 |
COc1cc(C(C)=O)ccc1OC(=O)COc1cccc2c1OC(C)(C)C2 | 4,860 |
Cc1cc(C)nc(SC2=C(N3CC(C)OC(C)C3)C(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)n1 | 4,861 |
CCOC(=O)c1ccccc1N1C(=O)C(Sc2ccc(Cl)cc2)=C(N(C)C2CCN(C)CC2)C1=O | 4,862 |
Clc1ccc(C2(NCc3nnc4n3CCOC4)CC2)cc1 | 4,863 |
CCCc1nn(-c2cccc(F)c2)c(O)c1Br | 4,864 |
O=C(Nc1ccc(N2CCCC2=O)cc1)C1CCCN1S(=O)(=O)c1ccc(F)cc1 | 4,865 |
CCOc1ccc(NC(=O)Cn2ccnc2-c2ccnc(N3CCSCC3)c2)cc1 | 4,866 |
Cc1[nH]c(-c2ccccc2)nc1C(=O)N1CCOCC1CC(=O)O | 4,867 |
Nc1nc(Cl)cc(N2CCCCC2CCc2ccccc2)n1 | 4,868 |
CC1CC(NCCCC(N)=O)CCO1 | 4,869 |
Cc1csc(C(N)c2ccccn2)n1 | 4,870 |
COCCNc1cnn(CC2CC2)c(=O)c1Br | 4,871 |
CCCOc1ccc(C2C(c3ccc(OC)cc3)=C(O)C(=O)N2c2cccc(Cl)c2C)cc1OC | 4,872 |
CC(C1CO1)N(C)C(=O)OC(C)(C)C | 4,873 |
CS(=O)(=O)N1CCCN(c2nnc(C3CC3)o2)CC1 | 4,874 |
C[C@H](N)CN1CC=CC1 | 4,875 |
CCOc1ccccc1C(N)c1cc(Cl)c(Br)s1 | 4,876 |
Cc1cccc(CCC(=O)N2CCCCC2C2(CN)CCC2)c1 | 4,877 |
CC(C)CCNc1ccc2nnc(CCC(=O)N3CCOCC3)n2n1 | 4,878 |
COc1ccccc1C1CCCN1C(=O)NCc1nonc1C | 4,879 |
COc1cc(NC(=O)c2cnc(NC3CC3)nc2)c(OC)cc1Cl | 4,880 |
CC(C)c1ccc(C(N)CNC(=O)COCc2nccn2C)cc1 | 4,881 |
Cc1ccc(-c2onc(N)c2-c2cccnc2)s1 | 4,882 |
CN(CC(=O)O)C1CCN(C(=O)c2csc3ccccc23)CC1 | 4,883 |
COCc1ccc(CC(=N)N)cc1 | 4,884 |
Cc1cc(=O)oc2c(CN3CCC[C@H]3C(=O)O)c(O)ccc12 | 4,885 |
CC1OC2(CNC(=O)OCC3c4ccccc4-c4ccccc43)CC1(C(=O)O)C2 | 4,886 |
ClCCN1CCCN(c2nccs2)CC1 | 4,887 |
CCC(NC(=O)c1c[nH]c(=O)n(C)c1=O)(C(=O)O)c1ccccc1 | 4,888 |
CCn1cc(C(=O)NCCN(Cc2ccccc2)C(C)C)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21 | 4,889 |
CNC(=O)CCOc1c(Br)cc(N)cc1Br | 4,890 |
Cc1cc(Nc2ccc(C(=O)Nc3ccc(Cl)c(Cl)c3)cn2)no1 | 4,891 |
CCN(CC)CCSc1ncc(CN)cc1C | 4,892 |
O=C(O)c1cc(Br)cc2c1OCCNC2 | 4,893 |
O=C(CSc1nnc(-c2ccco2)c(-c2ccco2)n1)c1ccc(F)cc1 | 4,894 |
O=C(CCNc1ccc(C(F)(F)F)cc1)Nc1ccc(Cl)cc1Cl | 4,895 |
COc1ccc(N2CCN(C(=O)CN(c3ccccc3C)S(C)(=O)=O)CC2)cc1 | 4,896 |
Cc1cccc2cc(CN(Cc3ccccc3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c12 | 4,897 |
COc1ccc(NC(=O)CSc2nc(-c3ccncc3)nn2CC(=O)NNC(=O)c2cccc(O)c2)cc1 | 4,898 |
O=C(Cc1ccc2[nH]ncc2c1)NC1CCc2cn[nH]c2C1 | 4,899 |
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