Internal ID stringlengths 4 7 | SMILES stringlengths 18 140 | log HLM CLint float64 0.68 3.37 |
|---|---|---|
Mol1 | CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12 | 0.675687 |
Mol2 | CCOc1cc2nn(CCC(C)(C)O)cc2cc1NC(=O)c1cccc(C(F)F)n1 | 0.675687 |
Mol3 | CN(c1ncc(F)cn1)[C@H]1CCCNC1 | 0.675687 |
Mol4 | CC(C)(Oc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cc1)C(=O)O | 0.675687 |
Mol5 | CC(C)(O)CCn1cc2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(C(C)(C)O)cc2n1 | 0.99638 |
Mol6 | CC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1 | 1.397349 |
Mol7 | CC(C)NCC(O)COc1cccc2ccccc12 | 1.327232 |
Mol8 | COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1 | 1.458063 |
Mol9 | C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 | 2.7565 |
Mol10 | CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1 | 1.630824 |
Mol11 | CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1 | 0.675687 |
Mol12 | COc1ccc(S(=O)(=O)N2CCC(N3CCC(C)CC3)CC2)cc1 | 1.1983 |
Mol13 | CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc21 | 2.004111 |
Mol14 | CC1(C)CC[C@]2(NC(=O)C(C)(F)F)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]3(C)CC[C@H]3C(C)(C)C(=O)C(C#N)=C[C@]43C)[C@@H]2C1 | 1.884824 |
Mol15 | Cc1c[nH]c2nccc(Oc3c(F)cc(Nc4cc(Cl)nc(N)n4)cc3F)c12 | 1.155882 |
Mol16 | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2 | 1.564145 |
Mol17 | N#Cc1ccc2[nH]c(O)c(-c3ccc(CN4CCOCC4)cn3)c2c1 | 1.048286 |
Mol18 | CCCc1cc(N2CCc3c(nc(C4CC4)n3C)C2)n2ncnc2n1 | 0.983626 |
Mol19 | Fc1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1 | 1.226136 |
Mol20 | Nc1c(F)ccc2cnc(-n3ccc4ccncc43)cc12 | 2.565946 |
Mol21 | C=CC(=O)N1C[C@H](Nc2ncnc3[nH]ccc23)CC[C@@H]1C | 0.675687 |
Mol22 | Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1 | 0.860996 |
Mol23 | [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC | 0.675687 |
Mol24 | C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1 | 2.282136 |
Mol25 | Nc1n[nH]cc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl | 1.066177 |
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 | 1.057095 |
Mol27 | Cn1cc(-c2cn3nccc3c(-c3cnn([C@]4(CC#N)C[C@@H](C#N)C4)c3)n2)cn1 | 0.675687 |
Mol28 | O=C(Nc1cccnc1)c1ccnc(NC(=O)C2CC2)c1 | 0.675687 |
Mol29 | O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12 | 0.675687 |
Mol31 | CC(C)(C)c1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1 | 0.932981 |
Mol32 | C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccsc23)c1 | 0.990827 |
Mol33 | CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 | 1.329093 |
Mol34 | C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1 | 1.76174 |
Mol35 | C=CC(=O)N1CCC[C@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 | 2.21966 |
Mol36 | CC(C)(C=C(C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1 | 2.728517 |
Mol37 | CC#CC(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4c(F)cccc4F)cc3)c3c(N)n[nH]c(=O)c32)C1 | 1.620136 |
Mol38 | C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1 | 1.427681 |
Mol39 | C[C@@H]1c2nnn(-c3ncc(F)cn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl | 0.675687 |
Mol40 | COc1ccccc1-c1cc(NC(=O)c2cccc(N3CCNC3=O)c2)[nH]n1 | 0.876968 |
Mol41 | Nc1ncc(-c2cccc(C(F)(F)F)c2)c(C2CCCCN2C(=O)c2ccccc2)n1 | 2.579636 |
Mol42 | O=C(Nc1cccc(-c2nncn2C2CC2)c1)c1cc(-n2cnc(C3CC3)c2)ccn1 | 0.909877 |
Mol43 | Fc1ccccc1-c1c[nH]nc1C1CCCN1Cc1ccc2ncccc2c1 | 2.601584 |
Mol44 | Cc1nccc(-c2cn(Cc3ccccc3)c3cnccc23)n1 | 1.710749 |
Mol45 | CCc1nc(C)cn2nc(-c3cc(=O)n4cc(C5CCN(C)CC5)cc(C)c4n3)cc12 | 0.675687 |
Mol46 | Cc1c(Cl)ccc2cc3n(c12)[C@@H](C)CNC3=O | 1.034949 |
Mol47 | Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCNC1 | 1.543708 |
Mol48 | Cc1nnc(CN(C)CC(C)Oc2ccc(Cl)c(Cl)c2)n1C | 2.121698 |
Mol49 | COc1nn(C)cc1C(=O)Nc1cccc(-c2cnc3n2CCC3)c1 | 1.021644 |
Mol50 | COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@@](C)(=N)=O)c2)n1 | 0.675687 |
Mol51 | Cc1ncc(CN2CC[C@@H](Nc3cncc(Cl)n3)[C@@H](C)C2)s1 | 1.878648 |
Mol52 | Cc1ccc(C(=O)N2CCC(Cc3ccccc3-c3ccccc3)(C(=O)N(C)C)CC2)s1 | 2.885345 |
Mol53 | CCc1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1 | 2.032793 |
Mol54 | C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 | 0.675687 |
Mol55 | CN(C)C(=O)C1(Cc2ccccc2-c2ccccc2)CCN(C(=O)C2CCCO2)CC1 | 2.596224 |
Mol56 | CC(=O)Nc1ccc(C(=O)N2CCCCC2c2nc(N)ncc2-c2ccc(Cl)cc2)cc1 | 1.609648 |
Mol57 | CC(=O)Nc1ccc(C(=O)N2CCCCC2c2nc(N)ncc2-c2cccc(Cl)c2)cc1 | 1.727004 |
Mol58 | O=C1CN(c2ccc(Nc3nccc(C(F)(F)F)n3)cn2)CCN1 | 0.675687 |
Mol59 | O=C1NCCN(C(=O)c2ccc3nccn3c2)C1c1ccccc1C(F)(F)F | 0.675687 |
Mol60 | Cc1cc(F)ccc1C1C(=O)NCCN1C(=O)c1ccc2nccn2c1 | 0.777789 |
Mol61 | O=C1NCCN(C(=O)c2ccncc2)C1c1ccccc1Cl | 0.675687 |
Mol62 | C[C@H]1CN(C(=O)CC(c2ccccc2)c2ccccc2)C[C@@H](C)O1 | 1.561388 |
Mol63 | CN1[C@H]2CC[C@@H]1C[C@@H](OC(c1ccccc1)c1ccccc1)C2 | 0.993701 |
Mol64 | CC(C)(C)C(=O)N1CCC(Cc2ccc(-c3cccs3)cc2)(C(=O)N2CCCC2)CC1 | 2.347781 |
Mol65 | OC[C@H](Nc1cncc(-c2ccc3[nH]ncc3n2)c1)c1ccccc1 | 0.991226 |
Mol66 | Cc1ncsc1C(=O)N1CCCCC1c1nc(N(C)C)ncc1-c1cccc(Cl)c1 | 2.372419 |
Mol67 | OCC1CCCCN1Cc1ccc(Cl)c(Cl)c1 | 0.675687 |
Mol68 | CC(=O)N1CCN(c2nc(C(F)(F)F)nc3sc(C)c(C)c23)CC1 | 1.63367 |
Mol69 | COc1ccccc1C(=O)Nc1ccc2cc[nH]c2c1 | 1.928437 |
Mol70 | c1ccc(Oc2cccc(CN(CCN3CCOCC3)Cc3cccnc3)c2)cc1 | 3.096214 |
Mol71 | COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCCN(Cc4cccc(F)c4)[C@H]23)cc1 | 2.244969 |
Mol72 | Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12 | 0.675687 |
Mol73 | OCC1CCCCN1Cc1ccc(-c2ccccc2)cc1 | 1.314331 |
Mol74 | Nc1ncc(C(=O)NC2CN(C(=O)C3CC3)C2)c2ccc(-c3cccc(F)c3)nc12 | 0.675687 |
Mol75 | CC1(C)CC(Oc2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C)(C)N1 | 1.281601 |
Mol76 | Cc1nnc(-c2ccc3occ(-c4ccc(S(C)=O)cc4)c3c2)o1 | 0.675687 |
Mol77 | Cc1ncsc1C(=O)N1CCCCC1c1nc(N)ncc1-c1cccc(C(F)(F)F)c1 | 2.572129 |
Mol78 | O=C(Nc1ccc2ccccc2n1)c1ccc(N2CCOC2=O)cc1 | 0.713491 |
Mol79 | O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21 | 2.186164 |
Mol80 | O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 | 1.074597 |
Mol81 | C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccoc23)c1 | 1.209408 |
Mol82 | CCN1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 | 1.917836 |
Mol83 | O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1 | 0.675687 |
Mol84 | CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O | 0.857242 |
Mol85 | CCN(C/C=C\c1ccc(C2CCCCC2)c(Cl)c1)C1CCCCC1 | 1.676447 |
Mol86 | NCCN1CCN(C/C=C/C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)CC1 | 0.957559 |
Mol87 | Cn1c(C2CC2)nc2c1CCN(c1ncnc3ccsc13)C2 | 1.503859 |
Mol88 | CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 | 1.177075 |
Mol89 | COc1nn(C)cc1C(=O)Nc1cccc2cnccc12 | 1.998887 |
Mol90 | CNC(=O)C1(Cc2ccc(-c3ccncc3)cc2)CCN(Cc2cccc(F)c2)C1 | 2.398082 |
Mol91 | Cc1ncc(CN2CCC(Nc3ccc4nnnn4n3)C(C)C2)s1 | 1.208388 |
Mol92 | Cc1nc(Nc2nccs2)cc(C2CN(c3ncccn3)C2)n1 | 1.481858 |
Mol93 | COc1ccc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)cc1Cl | 1.724816 |
Mol94 | COc1ccc(CCCN2CCN(c3cnn(C)c3)C(=O)C2)cc1F | 0.675687 |
Mol95 | Cc1noc(C(C)C)c1C(=O)N1CC(C)OC(c2ccccc2)C1 | 1.852187 |
Mol96 | CN(Cc1ccccc1)C1(C(=O)N2CCNC(=O)CC2)Cc2ccccc2C1 | 2.052682 |
Mol97 | Cc1c(F)cccc1NC(=O)CN1[C@H]2CCCC(=O)N[C@@]2(C)C[C@H]1Cc1ccccc1 | 2.42664 |
Mol98 | CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O | 1.284273 |
Mol99 | O=S(=O)(c1cccc2c(O)nccc12)N1CCCNCC1 | 0.675687 |
Mol100 | Cc1ccc(NC(=O)CN2[C@H]3CCCC(=O)N[C@@]3(C)C[C@H]2Cc2ccccc2)cc1F | 2.698323 |
Mol101 | CN(C)C(=O)C1(Cc2ccccc2-c2cccc(F)c2)CCN(C(=O)C2CC=CCC2)CC1 | 2.998834 |
End of preview. Expand in Data Studio
Biogen ADME HLM CLint
Biogen_ADME_HLM_CLint dataset from the Biogen ADME benchmark [1]. It is intended to be used through scikit-fingerprints library.
The task is to predict log10 of human liver microsomal intrinsic clearance (HLM CLint, in mL/min/kg) of molecules.
| Characteristic | Description |
|---|---|
| Tasks | 1 |
| Task type | regression |
| Total samples | 3087 |
| 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
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