Internal ID stringlengths 4 7 | SMILES stringlengths 18 140 | log HLM CLint float64 0.68 3.37 |
|---|---|---|
Mol102 | COCC(=O)N1CCC(Cc2ccccc2-c2cccc(F)c2)(C(=O)NC(C)C)CC1 | 2.172171 |
Mol103 | COc1ccc(CNC(=O)c2sc3nc(C)cc(C)c3c2N)cc1 | 1.644123 |
Mol104 | C#C[C@@](C)(CC)NC(=O)c1cc(F)cnc1NC1CC(F)(F)C1 | 1.842771 |
Mol105 | Cn1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1 | 0.675687 |
Mol106 | Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1 | 0.675687 |
Mol107 | CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(Cc2ccc(F)cc2)C1 | 2.357611 |
Mol108 | CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(Cc2cccc(F)c2)C1 | 2.44773 |
Mol109 | CC(=O)Nc1ncc(CN2CCCC[C@@H]2C)s1 | 0.675687 |
Mol110 | O=C1CCCC[C@@H]2[C@H](C[C@@H](Cc3ccccc3F)N2C(=O)c2cccc3ncccc23)N1 | 1.804467 |
Mol111 | CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O | 1.581927 |
Mol112 | CC(O)(C#Cc1ccc2c(c1)N(c1nc(N)ncc1Cl)CC2)c1nccs1 | 1.860308 |
Mol113 | COCCc1noc(CN2CC(c3ccccc3)(c3ccccc3)CCC2=O)n1 | 2.325245 |
Mol114 | Cc1[nH]nc2c1C1(CCCCC1)CC(=O)N2 | 0.926497 |
Mol115 | Cc1oc2ccccc2c1CNc1nnc(-c2ccncc2)o1 | 1.523538 |
Mol116 | O=C(Nc1cccc2ncccc12)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 | 1.578983 |
Mol117 | C[C@@H]1Cc2ccccc2N1C(=O)Cn1nc(-c2cccc3ncccc23)oc1=O | 1.867909 |
Mol118 | Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1 | 2.005819 |
Mol119 | O=C(Nc1cnccc1-c1ccc(Cl)cc1)c1ccnc(NC(=O)C2CC2)c1 | 1.479503 |
Mol120 | CN1C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CS1(=O)=O | 0.675687 |
Mol121 | CC1CN(C(=O)c2cccnc2N2CCOCC2)CC(c2ccccc2)O1 | 1.554695 |
Mol122 | CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1 | 0.675687 |
Mol123 | Cc1cc(Nc2cnccn2)cc(C2CCCN(CC(=O)N3CCCC3)C2)n1 | 0.73472 |
Mol124 | Cc1cccnc1Nc1cccc(C2CCCN(CC(=O)Nc3nccs3)C2)n1 | 1.953649 |
Mol125 | CN(C)C(=O)C1(Cc2ccccc2-c2ccccc2)CCN(C(=O)c2cnn(C)c2)CC1 | 2.666524 |
Mol126 | CC1(C)CC(=O)C2=C(C1)NC(=O)CC2c1ccc(Br)cc1 | 1.775385 |
Mol127 | CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2)CC1 | 2.095079 |
Mol128 | CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(Cc2ccccc2Cl)C1 | 2.649622 |
Mol129 | Cc1cc(N2CCCC2c2cc(CCC(=O)O)cc(C)n2)ncn1 | 0.675687 |
Mol130 | CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1 | 0.675687 |
Mol131 | O=C(CN1CCCC(c2cccc(Cc3cccc(F)c3)n2)C1)N1CCCC1 | 1.881807 |
Mol132 | COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC | 1.342679 |
Mol133 | Cc1cc(C)c2c(N)c(C(=O)NCc3ccc(Cl)cc3)sc2n1 | 2.209625 |
Mol134 | COCCNC(=O)c1ccnc(C2CCNCC2)c1 | 0.675687 |
Mol135 | COc1nc2sc(C(=O)NC3CC3)c(N)c2c(C)c1Cl | 0.989895 |
Mol136 | CC1(CNC(=O)c2cncc(C3CCNCC3)n2)CCCO1 | 0.675687 |
Mol137 | Cc1cc(N2CCCC2)nc(C2CCCN(C)C2)n1 | 0.964165 |
Mol138 | O=C1NCCSc2c1sc1ccc(O)cc21 | 1.688642 |
Mol139 | CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(NC3CCCCC3)cc21 | 0.940516 |
Mol140 | CC1CCN([C@H](c2ccc(F)cc2)c2ccc([C@@H](C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1 | 0.894224 |
Mol141 | Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12 | 0.675687 |
Mol142 | CC(=O)NCC(=O)N1[C@H]2CC[C@@H]1c1cc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)ccc12 | 1.317395 |
Mol143 | O=C1CCC(=O)N1Cc1nc(C23CC4CC(CC(C4)C2)C3)cs1 | 2.019872 |
Mol144 | O=C(Nc1nc2c(s1)COc1ccccc1-2)c1cnc(Cl)c(Cl)c1 | 1.528544 |
Mol145 | COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO | 1.20287 |
Mol146 | CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1 | 2.003348 |
Mol147 | CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-n4ccnc4)ccc3n2)cc1 | 1.781253 |
Mol148 | O=C(Nc1nc2cc(C(F)(F)F)cc(NC3CC3)n2n1)c1cccnc1 | 0.675687 |
Mol149 | COc1cc(Nc2cc(-c3cccc(C#N)c3)ccn2)ccc1N1CCN(C)CC1 | 0.769303 |
Mol150 | COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O | 0.675687 |
Mol151 | CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1 | 0.988068 |
Mol152 | O=C(O)C1CN(Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C1 | 0.675687 |
Mol153 | CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F | 1.543596 |
Mol154 | C[C@@]1(c2ncncc2F)NC(=O)c2cc(-c3cn[nH]c3)ccc21 | 0.675687 |
Mol155 | Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1 | 1.113241 |
Mol156 | CC(C)(C)OC(=O)c1ccc(-n2[nH]cc(-n3ccnn3)c2=O)nc1 | 0.675687 |
Mol157 | C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1 | 1.169292 |
Mol158 | Nc1ncc(-c2cc(C3C4CN(C5COC5)CC43)n(CC3CC3)n2)cc1C(F)(F)F | 1.113208 |
Mol159 | NS(=O)(=O)C#Cc1ccccc1 | 1.023705 |
Mol160 | C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1 | 1.506072 |
Mol161 | C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2F)c1 | 1.8226 |
Mol162 | C=CC(=O)N(C)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C | 1.897418 |
Mol163 | CC#CC(=O)N1CCC[C@@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12 | 1.868621 |
Mol164 | N#CN1CCC[C@H](n2nc(-c3ccc(Oc4ccc(F)cc4F)cc3)c(C(N)=O)c2N)C1 | 0.675687 |
Mol165 | CC(=O)NCCNc1cc(Cl)nn2c(-c3cccc(S(=O)(=O)N(C)C)c3)c(C)nc12 | 2.357256 |
Mol166 | Cc1c[nH]c(=O)n1-c1ccc(C(=O)Nc2ccc3ccccc3n2)cc1 | 0.948364 |
Mol167 | CNC(=O)c1cccc(NC(=O)N2CCC(Oc3ccccc3Cl)CC2)c1 | 0.819281 |
Mol168 | COc1ccc(OCC(=O)Nc2cccc(Cl)c2N2CCN(C(C)=O)CC2)cc1 | 2.257045 |
Mol169 | c1ccc(-c2ccc(CN3CCCCCCC3)cc2)cc1 | 1.596179 |
Mol170 | CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)COc2ccccc2Cl)CC1 | 2.633232 |
Mol171 | CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)COc2ccccc2)CC1 | 1.946433 |
Mol172 | Cc1ccc(Oc2ccc(Cl)cc2NC(=O)CN(C)CC(=O)N(C)C)cc1 | 3.02184 |
Mol173 | O=C(c1sc(N2CCOCC2)nc1-c1ccccc1)N1CCCCC1 | 1.653357 |
Mol174 | Cc1ccccc1-c1nc(Cn2ccnc2C(C)C)c(C)o1 | 2.490769 |
Mol175 | CCc1nc2cc(-c3c(OC)cccc3OC)ccc2o1 | 1.695254 |
Mol176 | O=C(C1CCC(O)CC1)N1CCCN(c2ccc(F)cc2)CC1 | 1.076313 |
Mol177 | CCn1ncnc1-c1[nH]cnc1-c1ccccc1 | 0.675687 |
Mol178 | Cc1nnc(NCCc2ccc3c(c2)OCO3)c(C#N)c1C | 1.717054 |
Mol179 | Cc1nc(N2CCn3ccnc3C2)c2cnn(C)c2n1 | 1.021024 |
Mol180 | Cc1cc(CN(C)Cc2cscn2)no1 | 0.675687 |
Mol181 | Cc1occc1C(=O)NCC(=O)Nc1nc2cc(Cl)ccc2n1C | 0.977449 |
Mol182 | CCNC(=O)c1ccc(CS(C)(=O)=O)cc1 | 0.675687 |
Mol183 | c1ccc(-c2noc(NC3CC3)n2)cc1 | 1.920139 |
Mol184 | Cc1nn(C)c2sc(C(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)cc12 | 0.675687 |
Mol185 | CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(C(=O)NO)cc3)ccc2c1 | 0.900913 |
Mol186 | O=C(NCC1(c2ccc(F)cc2)CCOCC1)c1ccccn1 | 1.06472 |
Mol187 | COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)s2)c1 | 0.675687 |
Mol188 | O=C(CSc1nccn1C1CC1)Nc1c(Cl)cc(Cl)cc1C(=O)O | 1.618655 |
Mol189 | CCN1CCC(CNC(=O)c2cc(C)nc3cc(F)ccc23)CC1 | 0.675687 |
Mol190 | COc1ccc(CCC(=O)N2CCCNCC2)cc1 | 0.675687 |
Mol191 | Cc1cc(-c2cnn(CCNC(=O)c3sc(C)nc3C)c2C2CC2)on1 | 1.376924 |
Mol192 | O=C(CSc1nc2nc(O)cc(O)c2s1)c1ccc(-c2ccccc2)cc1 | 2.14249 |
Mol193 | C#CCNC(=O)CN1CCCN(C(=O)c2cccc(C)n2)CC1 | 0.675687 |
Mol194 | CN(C)c1ccc2c(c1)OCCN2C(=O)NCc1cccnc1 | 1.372838 |
Mol195 | O=C(NCc1ccc(CO)c(F)c1)Nc1ccccc1 | 0.675687 |
Mol196 | CCCOc1ccccc1C(=O)N1CC(Oc2cccc(OC)c2)C1 | 1.967707 |
Mol197 | O=C(c1ccc(-n2cccn2)nc1)N1CCN(c2ccccc2O)CC1 | 0.764027 |
Mol198 | COc1ccc(CCNCc2ccc(-c3ccccc3)o2)cc1OC | 1.805113 |
Mol199 | CSCC(=O)N1CCN(C(=O)CSC)C2(CCCCC2)C1 | 1.762206 |
Mol200 | CCCCNC(=O)c1cccc2ncccc12 | 0.675687 |
Mol201 | COc1cccc(OCCCn2cncc2-c2cc3c(cc2C)n(C)c(=O)n3C)c1 | 1.58406 |
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