Molecule name stringlengths 9 9 | SMILES stringlengths 30 88 | MBPB float64 0 99.2 |
|---|---|---|
E-0011648 | c1cc2ccc(-c3ccc(OCCN4CCCCC4)cc3)cc2cn1 | 0.6 |
E-0011694 | Fc1cc(-c2ccnc(Nc3cccc(CN4CCOCC4)c3)n2)cc(N2CCOCC2)c1 | 0.22 |
E-0011874 | O=C(c1n[nH]c2ccccc12)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 | 0.5 |
E-0011880 | Fc1cccc(-c2ccnc(Nc3ccc(CN4CCOCC4)cc3)n2)c1 | 0.3 |
E-0011897 | O=C(c1n[nH]c2ccccc12)N1CCC(Oc2ccc(C(F)(F)F)cc2)CC1 | 0 |
E-0011928 | c1cncc(-c2ccnc(Nc3ccc(CN4CCOCC4)cc3)n2)c1 | 8.84 |
E-0011943 | CC(=O)Nc1cccc(-c2ccnc(Nc3ccc(CN4CCOCC4)cc3)n2)c1 | 3.27 |
E-0011944 | Fc1cc(-c2ccnc(Nc3ccc(CN4CCOCC4)cc3)n2)cc(N2CCOCC2)c1 | 0.38 |
E-0012055 | COc1ccc2[nH]c3c(=O)n(CCCN(C)C4CCCCC4)cnc3c2c1 | 3.36 |
E-0012083 | Cn1cc(C(=O)N2CCN(c3ccc(CN4CC(O)C4)cc3)CC2)c2cccnc21 | 30.34 |
E-0012116 | COC1CN(Cc2ccc(N3CCN(C(=O)c4cn(C)c5ccccc45)CC3)cc2)C1 | 7.65 |
E-0012145 | COc1ccc2[nH]c3c(=O)n(CCCN4CCCCC4)cnc3c2c1 | 7.7 |
E-0012146 | CCOc1ccc2c(c1)c1ncn(CCCN(C)C3CCCCC3)c(=O)c1n2C | 0.8 |
E-0012153 | COCC1CN(Cc2ccc(N3CCN(C(=O)c4cn(C)c5ncccc45)CC3)cc2)C1 | 75.6 |
E-0012159 | CN1CCN(Cc2ccc(Nc3nccc(-c4cccc(F)c4)n3)cc2)CC1 | 0.4 |
E-0012160 | Fc1cccc(-c2ccnc(Nc3ccc(CN4CCCCC4)cc3)n2)c1 | 0.3 |
E-0012183 | Fc1cccc(-c2ccnc(Nc3cccc(CN4CCOCC4)c3)n2)c1 | 0.21 |
E-0012191 | Cc1ccc2[nH]nc(C(=O)N3CCC(Nc4ccc(Cl)cc4)CC3)c2c1 | 0.17 |
E-0012198 | Cn1cc(C(=O)N2CCN(c3ccc(CN4CC5(CCCO5)C4)cc3)CC2)c2cccnc21 | 80 |
E-0012236 | COc1cccc2[nH]c3c(=O)n(CCCN4CCCCC4)ccc3c12 | 2.8 |
E-0012252 | NC(=O)Cc1cccc(Nc2nccc(-c3cccnc3)n2)c1 | 12.6 |
E-0012334 | O=C(c1cccc2[nH]cnc12)N1CCC(Oc2ccc(Cl)cc2)CC1 | 0.74 |
E-0012664 | COc1ccc(-c2cc(C(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)[nH]n2)c(OC)c1 | 0.04 |
E-0012756 | O=c1c2[nH]c3cc(Cl)ccc3c2ccn1CCCN1CCCCC1 | 0.4 |
E-0012766 | N#Cc1cccc(-c2ccnc(Nc3cccc(CC(N)=O)c3)n2)c1 | 2.8 |
E-0012767 | NC(=O)Cc1ccc(Nc2nccc(-c3cccc(N4CCOCC4)c3)n2)cc1 | 1.9 |
E-0012772 | O=C(c1n[nH]cc1-c1ccccc1)N1CCC(Oc2ccc(Cl)cc2)CC1 | 0.2 |
E-0012784 | COc1ccc2c(c1)[nH]c1c(=O)n(CCCN3CCCCC3)ccc12 | 3.1 |
E-0012817 | O=C(c1n[nH]c2ccccc12)N1C2CCC1CC(Oc1ccc(Cl)cc1)C2 | 0.1 |
E-0012888 | Fc1cccc(-c2cccc(Nc3cccc(N4CCNCC4)c3)n2)c1 | 0.01 |
E-0012893 | O=C(c1n[nH]c2cccnc12)N1CCC(Oc2ccc(Cl)cc2)CC1 | 0.9 |
E-0012904 | Fc1cccc(-c2cccc(Nc3ccc(CN4CCOCC4)cn3)n2)c1 | 0.3 |
E-0012907 | Cc1ccc2[nH]cc(C(=O)N3CCC(Nc4ccc(Cl)cc4)CC3)c2c1 | 0.03 |
E-0012936 | COCC1CN(Cc2ccc(N3CCN(C(=O)c4cn(C)c5ncc(Cl)cc45)CC3)cc2)C1 | 4.1 |
E-0013506 | COCC1CN(Cc2ccc(N3CCN(C(=O)c4cn(C)c5ncc(F)cc45)CC3)cc2)C1 | 12 |
E-0013511 | NC(=O)Cc1cccc(Nc2cccc(-c3cccnc3)n2)n1 | 13.7 |
E-0013595 | CCOc1ccc2c(c1)[nH]c1c(=O)n(CCCN3CCCCC3)ccc12 | 1.2 |
E-0013606 | CN1CCC(Cc2ccc(Nc3cccc(-c4cccnc4)n3)cc2)CC1 | 1.6 |
E-0013608 | O=C1CCc2ccc(-c3cccc(OCCN4CCCCC4)n3)cc2N1 | 3.7 |
E-0013639 | CN1CCC(c2cccc(Nc3cccc(-c4cc(F)cc(N5CCOCC5)c4)n3)c2)CC1 | 0 |
E-0013649 | O=C(c1[nH]nc2ccccc12)N1CCC(Oc2cncc(Cl)c2)CC1 | 2.3 |
E-0013664 | c1cc2ccc(-n3cc(OCCNC4CCOCC4)cn3)cc2cn1 | 7.3 |
E-0013665 | FC1(F)CCC(NCCOc2cnn(-c3ccc4ccncc4c3)c2)CC1 | 2.4 |
E-0013667 | c1cc2ccc(-n3cc(OCC4CCN4)cn3)cc2cn1 | 7.3 |
E-0013670 | CN1C(=O)CCc2ccc(-c3cccc(OCCN4CCCCC4)n3)cc21 | 5.3 |
E-0013674 | O=C(c1[nH]ncc1C1CC1)N1CCC(Oc2ccc(Cl)cc2)CC1 | 0.5 |
E-0013679 | Cn1cnc2ccc(OC3CCN(C(=O)c4[nH]nc5ccccc45)CC3)cc21 | 8.3 |
E-0013694 | O=C1CCc2ccc(-c3cc(OCCN4CCCCC4)ccn3)cc2N1 | 16.1 |
E-0013695 | CN1C(=O)CCc2ccc(-c3cc(OCCN4CCCCC4)ccn3)cc21 | 16.1 |
E-0013702 | c1cc(Nc2ccc(CN3CCOCC3)cc2)nc(-c2cncnc2)c1 | 11.4 |
E-0013707 | Cn1cnc2ccc(-c3c[nH]nc3C(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)cc21 | 1 |
E-0013711 | O=C(c1[nH]ncc1-c1ccc2ocnc2c1)N1CCC(Oc2ccc(Cl)cc2)CC1 | 0.4 |
E-0013720 | COc1ccc2[nH]c3c(=O)n(C[C@@H]4CCN(C)C4)cnc3c2c1 | 9.6 |
E-0013725 | O=c1c2[nH]c3cc(F)ccc3c2ccn1CCCN1CCCCC1 | 2.2 |
E-0013726 | C[C@H](N)COc1cnn(-c2ccc3ccncc3c2)c1 | 5.7 |
E-0013729 | Fc1cccc(-c2ccnc(Nc3ccc(NC4CCOCC4)cc3)n2)c1 | 0.4 |
E-0013732 | c1cc(-c2ccnc(Nc3ccc(CN4CCOCC4)cc3)n2)cnn1 | 21.7 |
E-0013734 | O=c1ccc(-c2cccc(Nc3ccc(CN4CCOCC4)cc3)n2)c[nH]1 | 10.7 |
E-0013735 | Nc1cc(OCCN2CCCCC2)ccc1-c1ccc2ccncc2c1 | 3.1 |
E-0013745 | COc1cccc2c1c1ccn(C[C@@H]3CCCN(C)C3)c(=O)c1n2C | 0.75 |
E-0013753 | O=C(c1n[nH]cc1-c1ccccc1)N1[C@@H]2CC[C@H]1C[C@H](Oc1ccc(Cl)cc1)C2 | 0.1 |
E-0013754 | Cn1ccc(-c2c[nH]nc2C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)n1 | 1.8 |
E-0013756 | CN1CC(Cc2ccc(Nc3cccc(-c4cccc(F)c4)n3)cc2)C1 | 0.1 |
E-0013758 | Fc1cccc(-c2ccnc(Nc3ccc(NC4CCNCC4)cc3)n2)c1 | 0.2 |
E-0013760 | Nc1cc2ccncc2cc1-c1ccc(OCCN2CCCCC2)cc1 | 5.1 |
E-0013768 | O=C(c1n[nH]c2cccnc12)N1[C@@H]2CC[C@H]1C[C@H](Oc1ccc(Cl)cc1)C2 | 0.9 |
E-0013770 | O=C(c1n[nH]c2cc(OC(F)(F)F)ccc12)N1CCC(Oc2cncc(Cl)c2)CC1 | 0.3 |
E-0013771 | O=C(c1n[nH]c2cccnc12)N1CCC(Oc2cncc(Cl)c2)CC1 | 14.3 |
E-0013772 | O=C(c1n[nH]c2cccnc12)N1CCC(Nc2cncc(Cl)c2)CC1 | 17.1 |
E-0013778 | COCC1CN(Cc2cccc(N3CCN(C(=O)c4cn(C)c5ncccc45)CC3)c2)C1 | 22.9 |
E-0013780 | COC1CN(Cc2cccc(N3CCN(C(=O)c4cn(C)c5ncccc45)CC3)c2)C1 | 22 |
E-0013783 | CN1CCC[C@@H](Cn2ccc3c([nH]c4ccc(OCC(F)F)cc43)c2=O)C1 | 1.8 |
E-0013788 | c1cc2ccc(-c3ccc(OCCCN4CCCCC4)cc3)cc2cn1 | 0.4 |
E-0013789 | COc1cncc(-c2cn(C)c3ccc(OC4CCNC4)cc23)c1 | 2.82 |
E-0013793 | c1cc2ccc(-c3ccc(OCCCN4CCCC4)cc3)cc2cn1 | 0.4 |
E-0013797 | O=C(c1[nH]nc2cccnc12)N1C[C@H]2C[C@H](Oc3ccc(Cl)cc3)C[C@H]2C1 | 0.3 |
E-0013799 | O=C(c1n[nH]c2ccccc12)N1CCC(Nc2ccccc2)CC1 | 4.1 |
E-0013800 | O=C(c1c[nH]c2cccnc12)N1CCC(Nc2ccc(Cl)cc2)CC1 | 1.1 |
E-0013803 | O=C(c1n[nH]c2cccnc12)N1CCC(Oc2cccnc2C(F)(F)F)CC1 | 14 |
E-0013807 | O=c1c2[nH]c3c(F)cccc3c2ncn1CCCN1CCCCC1 | 9.3 |
E-0013809 | COc1ccc2[nH]c3c(=O)n([C@H](C)CCN4CCCCC4)ccc3c2c1 | 3.6 |
E-0013810 | COc1ccc2[nH]c3c(=O)n([C@@H](C)CCN4CCCCC4)ccc3c2c1 | 3.6 |
E-0013811 | CCOc1ccc2[nH]c3c(=O)n(C[C@@H]4CCCN(C)C4)cnc3c2c1 | 3 |
E-0013813 | COCC1CN(Cc2ccc(N3CCN(C(=O)c4cn(C)c5ncccc45)C[C@H]3C)cc2)C1 | 20.8 |
E-0013815 | CN1CCC[C@@H](Cn2ccc3c([nH]c4ccc(OCC5COC5)cc43)c2=O)C1 | 10 |
E-0013820 | O=C(c1n[nH]cc1-c1coc(C(F)(F)F)c1)N1CCC(Oc2ccc(Cl)cc2)CC1 | 0.04 |
E-0013827 | COc1ccc2[nH]c3c(=O)n(CCCN4CCCCC4)ccc3c2n1 | 6.4 |
E-0013829 | COc1cc2[nH]c3c(=O)n(CCCN4CCCCC4)ccc3c2cc1F | 2.1 |
E-0013833 | CCOc1ccc2[nH]c3c(=O)n(C[C@@H]4CCN(C)C4)cnc3c2c1 | 3.8 |
E-0013841 | COc1cncc(-c2cn(C)c3ccc(OC4CCN(C)C4)cc23)c1 | 4.02 |
E-0013843 | c1cc2ccc(-c3ccc(OCCN4CCCC4)cc3)cc2cn1 | 0.92 |
E-0013844 | COCCNC(=O)c1ccc(-c2ccc3ccncc3c2)cc1 | 7.25 |
E-0013845 | CNc1cc2ccncc2cc1-c1ccc(OCCN2CCCCC2)cn1 | 3.1 |
E-0013846 | CNc1cc2ccncc2cc1-c1ccc(OCCN2CCCCC2)cc1 | 2.63 |
E-0013848 | COc1cncc(-c2cn(C)c3ccc(OCC4CNC4)cc23)c1 | 2.7 |
E-0013849 | COc1cncc(-c2cn(C)c3ccc(OC4CNC4)cc23)c1 | 2.6 |
E-0013850 | COc1cncc(-c2cn(C)c3ccc(OC4CN(C)C4)cc23)c1 | 4.55 |
E-0013866 | COc1ccc2c(c1)[nH]c1c(=O)n(CCCN3CCCCC3)ncc12 | 5.6 |
E-0013869 | COCC1CN([C@@H](COC)c2ccc(N3CCN(C(=O)c4cn(C)c5ncccc45)CC3)cc2)C1 | 29.1 |
E-0013870 | COCC1CN([C@H](COC)c2ccc(N3CCN(C(=O)c4cn(C)c5ncccc45)CC3)cc2)C1 | 23 |
End of preview. Expand in Data Studio
ExpansionRx-OpenADMET MBPB
MBPB dataset from the ExpansionRx-OpenADMET Blind Challenge [1] [2]. It is intended to be used through scikit-fingerprints library.
The task is to predict MBPB of molecules.
| Characteristic | Description |
|---|---|
| Tasks | 1 |
| Task type | regression |
| Total samples | 1426 |
| Recommended split | time |
| Recommended metric | MAE |
References
[1] OpenADMET team "Announcement 1: ExpansionRx-OpenADMET Blind Challenge" https://openadmet.ghost.io/expansionrx-openadmet-blind-challenge/
[2] HuggingFace Hub - ExpansionRx-OpenADMET challenge full dataset https://huggingface.co/datasets/openadmet/openadmet-expansionrx-challenge-data
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