Internal ID stringlengths 4 7 | SMILES stringlengths 16 92 | log Solubility float64 -1 2.18 |
|---|---|---|
Mol1 | CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12 | 0.089905 |
Mol2 | CCOc1cc2nn(CCC(C)(C)O)cc2cc1NC(=O)c1cccc(C(F)F)n1 | 0.550228 |
Mol4 | CC(C)(Oc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cc1)C(=O)O | 1.657056 |
Mol6 | CC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1 | 1.033424 |
Mol9 | C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 | 0.93399 |
Mol12 | COc1ccc(S(=O)(=O)N2CCC(N3CCC(C)CC3)CC2)cc1 | 1.75161 |
Mol16 | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2 | 1.818226 |
Mol17 | N#Cc1ccc2[nH]c(O)c(-c3ccc(CN4CCOCC4)cn3)c2c1 | 1.414137 |
Mol18 | CCCc1cc(N2CCc3c(nc(C4CC4)n3C)C2)n2ncnc2n1 | 1.726483 |
Mol21 | C=CC(=O)N1C[C@H](Nc2ncnc3[nH]ccc23)CC[C@@H]1C | 1.729974 |
Mol23 | [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC | 1.22981 |
Mol24 | C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1 | 1.004321 |
Mol25 | Nc1n[nH]cc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl | 1.475235 |
Mol26 | Cc1c(-c2c(F)cc(C(N)=O)c3[nH]c4c(c23)CC[C@H](C(C)(C)O)C4)cccc1-n1c(=O)c2cccc(F)c2n(C)c1=O | 0.380211 |
Mol27 | Cn1cc(-c2cn3nccc3c(-c3cnn([C@]4(CC#N)C[C@@H](C#N)C4)c3)n2)cn1 | 0.342423 |
Mol28 | O=C(Nc1cccnc1)c1ccnc(NC(=O)C2CC2)c1 | 1.610128 |
Mol30 | N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1 | 1.538197 |
Mol31 | CC(C)(C)c1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1 | 0.39794 |
Mol33 | CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 | 1.810233 |
Mol35 | C=CC(=O)N1CCC[C@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 | 1.750894 |
Mol36 | CC(C)(C=C(C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1 | 1.553276 |
Mol37 | CC#CC(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4c(F)cccc4F)cc3)c3c(N)n[nH]c(=O)c32)C1 | 0.431364 |
Mol39 | C[C@@H]1c2nnn(-c3ncc(F)cn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl | 1.548389 |
Mol40 | COc1ccccc1-c1cc(NC(=O)c2cccc(N3CCNC3=O)c2)[nH]n1 | 0.774517 |
Mol41 | Nc1ncc(-c2cccc(C(F)(F)F)c2)c(C2CCCCN2C(=O)c2ccccc2)n1 | 1.399674 |
Mol42 | O=C(Nc1cccc(-c2nncn2C2CC2)c1)c1cc(-n2cnc(C3CC3)c2)ccn1 | 1.653213 |
Mol43 | Fc1ccccc1-c1c[nH]nc1C1CCCN1Cc1ccc2ncccc2c1 | 1.465383 |
Mol44 | Cc1nccc(-c2cn(Cc3ccccc3)c3cnccc23)n1 | 1.527333 |
Mol45 | CCc1nc(C)cn2nc(-c3cc(=O)n4cc(C5CCN(C)CC5)cc(C)c4n3)cc12 | 1.247359 |
Mol46 | Cc1c(Cl)ccc2cc3n(c12)[C@@H](C)CNC3=O | 1.522444 |
Mol47 | Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCNC1 | 1.601517 |
Mol48 | Cc1nnc(CN(C)CC(C)Oc2ccc(Cl)c(Cl)c2)n1C | 1.518514 |
Mol49 | COc1nn(C)cc1C(=O)Nc1cccc(-c2cnc3n2CCC3)c1 | 1.559308 |
Mol50 | COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@@](C)(=N)=O)c2)n1 | 1.729974 |
Mol51 | Cc1ncc(CN2CC[C@@H](Nc3cncc(Cl)n3)[C@@H](C)C2)s1 | 1.722634 |
Mol52 | Cc1ccc(C(=O)N2CCC(Cc3ccccc3-c3ccccc3)(C(=O)N(C)C)CC2)s1 | 1.376577 |
Mol53 | CCc1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1 | 1.780317 |
Mol54 | C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 | 1.614834 |
Mol55 | CN(C)C(=O)C1(Cc2ccccc2-c2ccccc2)CCN(C(=O)C2CCCO2)CC1 | 1.924796 |
Mol56 | CC(=O)Nc1ccc(C(=O)N2CCCCC2c2nc(N)ncc2-c2ccc(Cl)cc2)cc1 | 1.761928 |
Mol57 | CC(=O)Nc1ccc(C(=O)N2CCCCC2c2nc(N)ncc2-c2cccc(Cl)c2)cc1 | 1.759668 |
Mol58 | O=C1CN(c2ccc(Nc3nccc(C(F)(F)F)n3)cn2)CCN1 | 1.710117 |
Mol59 | O=C1NCCN(C(=O)c2ccc3nccn3c2)C1c1ccccc1C(F)(F)F | 1.842609 |
Mol60 | Cc1cc(F)ccc1C1C(=O)NCCN1C(=O)c1ccc2nccn2c1 | 1.79379 |
Mol61 | O=C1NCCN(C(=O)c2ccncc2)C1c1ccccc1Cl | 1.645422 |
Mol62 | C[C@H]1CN(C(=O)CC(c2ccccc2)c2ccccc2)C[C@@H](C)O1 | 1.718668 |
Mol63 | CN1[C@H]2CC[C@@H]1C[C@@H](OC(c1ccccc1)c1ccccc1)C2 | 1.716838 |
Mol64 | CC(C)(C)C(=O)N1CCC(Cc2ccc(-c3cccs3)cc2)(C(=O)N2CCCC2)CC1 | 1.361728 |
Mol65 | OC[C@H](Nc1cncc(-c2ccc3[nH]ncc3n2)c1)c1ccccc1 | 1.514149 |
Mol66 | Cc1ncsc1C(=O)N1CCCCC1c1nc(N(C)C)ncc1-c1cccc(Cl)c1 | 1.260071 |
Mol67 | OCC1CCCCN1Cc1ccc(Cl)c(Cl)c1 | 1.623249 |
Mol68 | CC(=O)N1CCN(c2nc(C(F)(F)F)nc3sc(C)c(C)c23)CC1 | 1.710117 |
Mol69 | COc1ccccc1C(=O)Nc1ccc2cc[nH]c2c1 | 0.690196 |
Mol70 | c1ccc(Oc2cccc(CN(CCN3CCOCC3)Cc3cccnc3)c2)cc1 | 1.824126 |
Mol71 | COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCCN(Cc4cccc(F)c4)[C@H]23)cc1 | 1.653213 |
Mol72 | Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12 | 1.372175 |
Mol73 | OCC1CCCCN1Cc1ccc(-c2ccccc2)cc1 | 1.620136 |
Mol74 | Nc1ncc(C(=O)NC2CN(C(=O)C3CC3)C2)c2ccc(-c3cccc(F)c3)nc12 | 0.880814 |
Mol75 | CC1(C)CC(Oc2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C)(C)N1 | 1.11059 |
Mol76 | Cc1nnc(-c2ccc3occ(-c4ccc(S(C)=O)cc4)c3c2)o1 | 1.651278 |
Mol77 | Cc1ncsc1C(=O)N1CCCCC1c1nc(N)ncc1-c1cccc(C(F)(F)F)c1 | 1.155336 |
Mol78 | O=C(Nc1ccc2ccccc2n1)c1ccc(N2CCOC2=O)cc1 | 0.454845 |
Mol79 | O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21 | 0.662758 |
Mol80 | O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 | 1.780605 |
Mol81 | C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccoc23)c1 | 1.456366 |
Mol82 | CCN1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 | 1.409764 |
Mol83 | O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1 | 1.673021 |
Mol84 | CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O | 1.826723 |
Mol85 | CCN(C/C=C\c1ccc(C2CCCCC2)c(Cl)c1)C1CCCCC1 | 0.819544 |
Mol86 | NCCN1CCN(C/C=C/C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)CC1 | 1.480007 |
Mol87 | Cn1c(C2CC2)nc2c1CCN(c1ncnc3ccsc13)C2 | 1.702431 |
Mol88 | CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 | 0.720159 |
Mol89 | COc1nn(C)cc1C(=O)Nc1cccc2cnccc12 | 1.607455 |
Mol90 | CNC(=O)C1(Cc2ccc(-c3ccncc3)cc2)CCN(Cc2cccc(F)c2)C1 | 1.759668 |
Mol140 | CC1CCN([C@H](c2ccc(F)cc2)c2ccc([C@@H](C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1 | 1.596927 |
Mol143 | O=C1CCC(=O)N1Cc1nc(C23CC4CC(CC(C4)C2)C3)cs1 | 1.630936 |
Mol144 | O=C(Nc1nc2c(s1)COc1ccccc1-2)c1cnc(Cl)c(Cl)c1 | 0.568202 |
Mol147 | CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-n4ccnc4)ccc3n2)cc1 | 0.439333 |
Mol148 | O=C(Nc1nc2cc(C(F)(F)F)cc(NC3CC3)n2n1)c1cccnc1 | 0.041393 |
Mol149 | COc1cc(Nc2cc(-c3cccc(C#N)c3)ccn2)ccc1N1CCN(C)CC1 | 1.660865 |
Mol153 | CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F | 1.729003 |
Mol154 | C[C@@]1(c2ncncc2F)NC(=O)c2cc(-c3cn[nH]c3)ccc21 | 1.573742 |
Mol155 | Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1 | 1.81124 |
Mol157 | C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1 | 1.66323 |
Mol158 | Nc1ncc(-c2cc(C3C4CN(C5COC5)CC43)n(CC3CC3)n2)cc1C(F)(F)F | 0.4843 |
Mol160 | C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1 | 0.579784 |
Mol162 | C=CC(=O)N(C)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C | 1.770115 |
Mol164 | N#CN1CCC[C@H](n2nc(-c3ccc(Oc4ccc(F)cc4F)cc3)c(C(N)=O)c2N)C1 | 1.555094 |
Mol165 | CC(=O)NCCNc1cc(Cl)nn2c(-c3cccc(S(=O)(=O)N(C)C)c3)c(C)nc12 | 1.66096 |
Mol166 | Cc1c[nH]c(=O)n1-c1ccc(C(=O)Nc2ccc3ccccc3n2)cc1 | 0.770852 |
Mol167 | CNC(=O)c1cccc(NC(=O)N2CCC(Oc3ccccc3Cl)CC2)c1 | 1.837525 |
Mol168 | COc1ccc(OCC(=O)Nc2cccc(Cl)c2N2CCN(C(C)=O)CC2)cc1 | 0.672098 |
Mol169 | c1ccc(-c2ccc(CN3CCCCCCC3)cc2)cc1 | 0.977724 |
Mol170 | CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)COc2ccccc2Cl)CC1 | 1.290035 |
Mol173 | O=C(c1sc(N2CCOCC2)nc1-c1ccccc1)N1CCCCC1 | 1.766115 |
Mol174 | Cc1ccccc1-c1nc(Cn2ccnc2C(C)C)c(C)o1 | 1.690285 |
Mol175 | CCc1nc2cc(-c3c(OC)cccc3OC)ccc2o1 | 1.279211 |
Mol176 | O=C(C1CCC(O)CC1)N1CCCN(c2ccc(F)cc2)CC1 | 1.906874 |
Mol177 | CCn1ncnc1-c1[nH]cnc1-c1ccccc1 | 1.362294 |
Mol178 | Cc1nnc(NCCc2ccc3c(c2)OCO3)c(C#N)c1C | 1.350248 |
End of preview. Expand in Data Studio
Biogen ADME Solubility
Biogen_ADME_Solubility dataset from the Biogen ADME benchmark [1]. It is intended to be used through scikit-fingerprints library.
The task is to predict log10 of aqueous solubility at pH 6.8 (in ug/mL) of molecules.
| Characteristic | Description |
|---|---|
| Tasks | 1 |
| Task type | regression |
| Total samples | 2173 |
| Recommended split | time |
| Recommended metric | MAE |
References
[1] Fang, Cheng, et al. "Prospective Validation of Machine Learning Algorithms for Absorption, Distribution, Metabolism, and Excretion Prediction: An Industrial Perspective" J. Chem. Inf. Model. 2023, 63, 11, 3263-3274 https://doi.org/10.1021/acs.jcim.3c00160
- Downloads last month
- 93