Molecule name stringlengths 9 9 | SMILES stringlengths 22 138 | KSOL float64 0 330 |
|---|---|---|
E-0011833 | CC(C)c1cc(N)n2nc(-c3ccccc3)cc2n1 | 17.1 |
E-0011834 | C#Cc1cc(N)n2nc(-c3ccccc3)cc2n1 | 33 |
E-0011835 | COc1ccccc1-c1cc2nc(-c3ccccc3)cc(N)n2n1 | 0.146 |
E-0011836 | COC(=O)c1nn(Cc2ccccc2)cc1N | 100 |
E-0011837 | COC(=O)c1c(N)cnn1Cc1ccccc1 | 93 |
E-0011838 | Cc1cc(-c2cnccn2)cc2c3cc(OCCCN4CCCC4)ccc3n(C)c12 | 78.6 |
E-0011839 | Cc1cc(-c2cncs2)cc2c3cc(OCCCN4CCCC4)ccc3n(C)c12 | 64.1 |
E-0011840 | Cc1cc(C#N)cc2c3cc(OCCNC4CCC(F)(F)CC4)ccc3n(C)c12 | 5.7 |
E-0011841 | Cc1c2ccncc2cc2c3cc(OCC4CNC4)ccc3n(C)c12 | 58.2 |
E-0011842 | Cc1c2ccncc2cc2c3cc(OC4CCNC4)ccc3n(C)c12 | 67.8 |
E-0011863 | COC(=O)c1n[nH]cc1N(C)C | 68.7 |
E-0011864 | Fc1ccc(-c2csc(Nc3cccc(N4CCOCC4)c3)n2)cc1 | 0.14 |
E-0011865 | Nc1cc(-c2ccccc2)nc2c(-c3ccccc3)cnn12 | 0.46 |
E-0011866 | CCCc1cc(N)n2nc(-c3ccccc3)cc2n1 | 6.49 |
E-0011867 | CN(C)c1cc(-c2ccccc2)nc2cc(-c3ccccc3)nn12 | 0.61 |
E-0011868 | Cc1cc2nc(-c3ccccc3)cc(N)n2n1 | 29.6 |
E-0011869 | COc1ccc(-c2cc3nc(-c4ccccc4)cc(N)n3n2)cc1 | 0.02 |
E-0011870 | COc1cccc(-c2cc3nc(-c4ccccc4)cc(N)n3n2)c1 | 0.02 |
E-0011871 | OCCNc1cc(-c2ccccc2)nc2cc(-c3ccccc3)nn12 | 0.93 |
E-0011872 | O=C(c1n[nH]c2ccccc12)N1CCC(Nc2ccc(Cl)cc2)CC1 | 0.39 |
E-0011873 | O=C(c1n[nH]c2ccccc12)N1CCC(NCc2ccc(Cl)cc2)CC1 | 75.5 |
E-0011874 | O=C(c1n[nH]c2ccccc12)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 | 1.29 |
E-0011875 | Cc1c2ccncc2cc2c3cc(OCC4(C)CNC4)ccc3n(C)c12 | 43 |
E-0011877 | Cc1c2ccncc2cc2c3cc(OCC4CCN4)ccc3n(C)c12 | 34.7 |
E-0011880 | Fc1cccc(-c2ccnc(Nc3ccc(CN4CCOCC4)cc3)n2)c1 | 4.77 |
E-0011881 | c1cc2ccc(-n3cc(OCCN4CCCCC4)cn3)cc2cn1 | 67.6 |
E-0011882 | c1cc2ccc(-n3cc(OCCN4CCCCC4)cn3)cc2nn1 | 84.5 |
E-0011883 | CNc1cc2ccncc2cc1-n1cc(OCCN2CCCCC2)cn1 | 84.4 |
E-0011884 | Cc1c2ccncc2cc2c3cc(OCCNC4CCOCC4)ccc3n(C)c12 | 58.5 |
E-0011885 | Cc1c2ccncc2cc2c3cc(OC[C@H](C)NC4CCOCC4)ccc3n(C)c12 | 47.9 |
E-0011888 | Nc1cc(-c2ccccc2)nc2nc(-c3ccccc3)cn12 | 0.05 |
E-0011889 | COC(=O)c1nn(-c2ccccc2)cc1N | 90.4 |
E-0011890 | COC(=O)c1nn(C(C)C)cc1N | 89.1 |
E-0011891 | O=C(c1nn(CCO)c2ccccc12)N1CCC(Oc2ccc(Cl)cc2)CC1 | 4.74 |
E-0011892 | CN(C)CCn1nc(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)c2ccccc21 | 25.8 |
E-0011893 | CN1CCN(c2cccc(Nc3nc(-c4ccc(F)cc4)cs3)c2)CC1 | 12.2 |
E-0011894 | CN(C)CCCOc1ccccc1Nc1nc(-c2ccc(F)cc2)cs1 | 42.2 |
E-0011895 | O=C(c1n[nH]c2ccccc12)N1CCC(Oc2ccccc2Cl)CC1 | 1.99 |
E-0011896 | O=C(c1n[nH]c2ccccc12)N1CCC(Oc2cccc(Cl)c2)CC1 | 4.53 |
E-0011897 | O=C(c1n[nH]c2ccccc12)N1CCC(Oc2ccc(C(F)(F)F)cc2)CC1 | 0.9 |
E-0011898 | O=C(c1n[nH]c2ccccc12)N1CC(NCc2ccc(Cl)cc2)C1 | 2.51 |
E-0011899 | O=C(c1n[nH]c2ccccc12)N1CCN(Cc2ccccc2Cl)CC1 | 6.69 |
E-0011900 | O=C(c1n[nH]c2ccccc12)N1CCN(Cc2cccc(Cl)c2)CC1 | 33.6 |
E-0011901 | O=C(c1n[nH]c2ccccc12)N1CCN(Cc2ccc(F)cc2)CC1 | 18.2 |
E-0011908 | Cc1ccc2[nH]nc(C(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)c2c1 | 0.22 |
E-0011911 | O=C(c1n[nH]c2cc(F)ccc12)N1CCC(Oc2ccc(Cl)cc2)CC1 | 0.6 |
E-0011913 | COc1ccc2c(C(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)n[nH]c2c1 | 0.764 |
E-0011920 | O=C(c1n[nH]c2ncccc12)N1CCC(Oc2ccc(Cl)cc2)CC1 | 3.83 |
E-0011924 | Cc1cc(-c2ccccn2)cc2c3cc(OCCCN4CCCC4)ccc3n(C)c12 | 50.9 |
E-0011925 | Cc1cc(-c2ncccn2)cc2c3cc(OCCCN4CCCC4)ccc3n(C)c12 | 53.4 |
E-0011927 | Cc1cc(-c2ccncn2)cc2c3cc(OCCCN4CCCC4)ccc3n(C)c12 | 58.4 |
E-0011928 | c1cncc(-c2ccnc(Nc3ccc(CN4CCOCC4)cc3)n2)c1 | 67.8 |
E-0011929 | NC(=O)Cc1ccc(Nc2nccc(-c3cccc(C(N)=O)c3)n2)cc1 | 2.73 |
E-0011930 | c1cc(-c2ccnc(Nc3ccc(CN4CCOCC4)cc3)n2)cc(N2CCOCC2)c1 | 8.17 |
E-0011931 | CC(C)N1CCN(c2ncn(-c3ccc(Nc4ncccn4)cc3)n2)CC1 | 67.7 |
E-0011932 | CC(=O)Nc1cccc(-c2ccnc(Nc3ccc(CC(N)=O)cc3)n2)c1 | 21.4 |
E-0011933 | Nc1nc2c(-c3ccccc3)cnn2cc1-c1ccccc1 | 0.21 |
E-0011934 | Nc1c(-c2ccccc2)cnc2c(-c3ccccc3)cnn12 | 0.13 |
E-0011937 | CN(C)CCOc1ccc(-c2cc3nc(-c4ccccc4)cc(N)n3n2)cc1 | 3.1 |
E-0011938 | Cn1cc(C(=O)N2CCN(c3ccc(CN4CCC4)cc3)CC2)c2cccnc21 | 97.2 |
E-0011939 | Cn1cc(C(=O)N2CCN(c3ccc(CN4CC(F)C4)cc3)CC2)c2cccnc21 | 112 |
E-0011940 | Cn1cc(C(=O)N2CCN(c3ccc(CN4CC(C(F)(F)F)C4)cc3)CC2)c2cccnc21 | 47.4 |
E-0011941 | Cc1c(N)c(-n2cc(OCCN3CCCCC3)cn2)cc2cnccc12 | 77.4 |
E-0011942 | CS(=O)(=O)Nc1cccc(-c2ccnc(Nc3ccc(CN4CCOCC4)cc3)n2)c1 | 61.6 |
E-0011943 | CC(=O)Nc1cccc(-c2ccnc(Nc3ccc(CN4CCOCC4)cc3)n2)c1 | 53.6 |
E-0011944 | Fc1cc(-c2ccnc(Nc3ccc(CN4CCOCC4)cc3)n2)cc(N2CCOCC2)c1 | 1.26 |
E-0011945 | NC(=O)Cc1ccc(Nc2nccc(-c3cc(F)cc(N4CCOCC4)c3)n2)cc1 | 4.1 |
E-0011946 | CN1CCN(c2cc(F)cc(-c3ccnc(Nc4ccc(CC(N)=O)cc4)n3)c2)CC1 | 12.2 |
E-0011947 | CC(C)N1CCN(c2ncn(-c3ccc(Nc4ncc(-c5ccccc5)cn4)cc3)n2)CC1 | 2.98 |
E-0011948 | CC(C)N1CCN(c2ncn(-c3ccc(Nc4ncc(-c5cccc(F)c5)cn4)cc3)n2)CC1 | 1.38 |
E-0011949 | Cn1nc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c2ccccc21 | 29 |
E-0011950 | CN(c1ccc(Cl)cc1)C1CCN(C(=O)c2n[nH]c3ccccc23)CC1 | 1.54 |
E-0011951 | O=C(c1n[nH]c2ccccc12)N1CCN(Cc2ccc(Cl)c(F)c2)CC1 | 2.63 |
E-0011952 | O=C(c1n[nH]c2ccccc12)N1CCN(Cc2ccc(Cl)cc2F)CC1 | 3.34 |
E-0011953 | CCCn1nc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c2ccccc21 | 0.51 |
E-0011954 | CC(C)n1nc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c2ccccc21 | 2.64 |
E-0011955 | O=C(c1noc2ccccc12)N1CCN(Cc2ccc(Cl)cc2)CC1 | 2.34 |
E-0011956 | O=C(c1nsc2ccccc12)N1CCN(Cc2ccc(Cl)cc2)CC1 | 1.04 |
E-0011971 | COc1ccc2[nH]c3c(=O)n(CC4CCC(=O)NC4)cnc3c2c1 | 70.6 |
E-0011983 | COc1ccc2[nH]c3c(=O)n(CC4CC5(CNC5)C4)cnc3c2c1 | 83.8 |
E-0011988 | COc1ccc2[nH]c3c(=O)n(C[C@@H]4CCCN(C)C4)cnc3c2c1 | 67.8 |
E-0011989 | COc1ccc2[nH]c3c(=O)n(C[C@H]4CCCN(C)C4)cnc3c2c1 | 75 |
E-0011991 | COc1ccc2[nH]c3c(=O)n(CCCN4CCCC4)cnc3c2c1 | 77.3 |
E-0012036 | COc1ccc2[nH]c3c(=O)n(CCCN4CCC(OC)CC4)cnc3c2c1 | 72.1 |
E-0012037 | COc1cc2[nH]c3c(=O)n(CCCN4CCCCC4)cnc3c2cc1OC | 71.6 |
E-0012055 | COc1ccc2[nH]c3c(=O)n(CCCN(C)C4CCCCC4)cnc3c2c1 | 71.6 |
E-0012083 | Cn1cc(C(=O)N2CCN(c3ccc(CN4CC(O)C4)cc3)CC2)c2cccnc21 | 74 |
E-0012085 | COc1cc(N)ncc1CCCN(C)CCCn1cnc2c([nH]c3ccccc32)c1=O | 78.8 |
E-0012099 | COC1CN(Cc2ccc(N3CCN(C(=O)c4cn(C)c5ccccc45)CC3)cn2)C1 | 74.8 |
E-0012105 | COc1ccc2[nH]c3c(=O)n(CCCN(C)CCCc4cnc(N)cc4OC)cnc3c2c1 | 65 |
E-0012110 | COC1CN(Cc2ccc(N3CCN(C(=O)c4cc(-c5ccccc5)on4)CC3)cc2)C1 | 36.8 |
E-0012116 | COC1CN(Cc2ccc(N3CCN(C(=O)c4cn(C)c5ccccc45)CC3)cc2)C1 | 63.8 |
E-0012118 | COC1CN(Cc2ccc(N3CCN(C(=O)c4cc5ccccc5n4C)CC3)cc2)C1 | 66.7 |
E-0012129 | COC1CN(Cc2ccc(N3CCN(C(=O)c4cc(-c5ccccc5)n(C)n4)CC3)cc2)C1 | 74.6 |
E-0012133 | COC1CN(Cc2ccc(N3CCN(C(=O)c4c(C)n(C)c5ccccc45)CC3)cc2)C1 | 70.4 |
E-0012135 | COc1cccc2c(C(=O)N3CCN(c4ccc(CN5CC(OC)C5)cc4)CC3)cn(C)c12 | 22.1 |
E-0012136 | COc1ccc2c(c1)c(C(=O)N1CCN(c3ccc(CN4CC(OC)C4)cc3)CC1)cn2C | 25.6 |
E-0012140 | COC1CN(Cc2ccc(N3CCN(C(=O)c4c5ccccc5n5ccccc45)CC3)cc2)C1 | 65.6 |
E-0012145 | COc1ccc2[nH]c3c(=O)n(CCCN4CCCCC4)cnc3c2c1 | 75 |
E-0012150 | Cn1cc(C(=O)N2CCN(c3ccc(CN4CC(C)(O)C4)cc3)CC2)c2cccnc21 | 60.8 |
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