Molecule name stringlengths 9 9 | SMILES stringlengths 25 138 | MPPB float64 0 87.6 |
|---|---|---|
E-0010347 | Cc1c2ccncc2cc2c3cc(OCCN(C)C)ccc3n(C)c12 | 5.2 |
E-0010464 | COc1ccc2c(c1)c1cc(C(=O)NCCCN(C)C)nc(C)c1n2C | 23.7 |
E-0010481 | Cc1nc(C(=O)NCCCN(C)C)cc2c3cc(OCCCN(C)C)ccc3n(C)c12 | 62.1 |
E-0010482 | Cc1nc(C(=O)NCCN(C)C)cc2c3cc(OCCCN(C)C)ccc3n(C)c12 | 37 |
E-0010519 | CN(C)CCCNC(=O)c1cc2c3cc(OCCCN(C)C)ccc3n(C)c2cn1 | 43.9 |
E-0010520 | CN(C)CCCOc1ccc2c(c1)c1cc(C(=O)NCCN(C)C)ncc1n2C | 74.1 |
E-0010559 | CNC(=O)COc1ccc2c(c1)c1cc3cnccc3c(C)c1n2C | 1.4 |
E-0010561 | COc1ccc2c(c1)c1cc3c(C(=O)NCCN(C)C)nccc3c(C)c1n2C | 3.6 |
E-0010562 | Cc1c2ccncc2cc2c3cc(OCCN4CCCCC4)ccc3n(C)c12 | 3.4 |
E-0010567 | Cc1c2ccncc2cc2c3cc(OCCN)ccc3n(C)c12 | 2.9 |
E-0010569 | Cc1c2ccncc2cc2c3cc(OCCN4CCN(C)CC4)ccc3n(C)c12 | 2.4 |
E-0010578 | CCN(CC)CCOc1ccc2c(c1)c1cc3cnccc3c(C)c1n2C | 3.1 |
E-0010584 | COc1ccc2c(c1)c1cc3ccncc3c(C)c1n2C | 0.8 |
E-0010600 | COc1ccc2oc3c(C)c4ccncc4cc3c2c1 | 0.6 |
E-0010604 | Cc1c2ccncc2cc2c3cc(OC[C@H]4CCCN4)ccc3n(C)c12 | 3.7 |
E-0010611 | Cc1c2ccncc2cc2c3cc(OC[C@@H]4CCCN4)ccc3n(C)c12 | 1.8 |
E-0010625 | Cc1c2ccncc2cc2c3cc(OCC(=O)N(C)C)ccc3n(C)c12 | 1.7 |
E-0010627 | Cc1nc(C(=O)NCCCN(C)C)cc2c3cc(OCCN4CCOCC4)ccc3n(C)c12 | 47.1 |
E-0010656 | CCn1c2ccc(OCC3=NCCN3)cc2c2cc3cnccc3c(C)c21 | 1.4 |
E-0010660 | Cc1c2ccncc2cc2c3cc(OCC4=NCCN4C)ccc3n(C)c12 | 5.6 |
E-0010662 | Cn1c2ccc(OCCN3CCOCC3)cc2c2cc3cnccc3cc21 | 1.8 |
E-0010690 | Cc1c2ccncc2cc2c3cc(C(N)=O)ccc3n(C)c12 | 1.7 |
E-0010691 | CNC(=O)c1ccc2c(c1)c1cc3cnccc3c(C)c1n2C | 1.7 |
E-0010713 | COCCNC(=O)c1ccc2c(c1)c1cc3cnccc3c(C)c1n2C | 5.9 |
E-0010727 | Cc1nc(C(N)=O)cc2c3cc(OCCN4CCOCC4)ccc3n(C)c12 | 8.5 |
E-0010730 | Cc1c2ccnc(C(=O)N[C@H](C)CN(C)C)c2cc2c3ccc(OCCCN4CCN(C)CC4)cc3n(C)c12 | 8.4 |
E-0010733 | Cn1c2ccc(OCCN3CCOCC3)cc2c2cc3ncccc3cc21 | 4.3 |
E-0010734 | CN(C)CCOc1ccc2c(c1)c1cc3ncccc3cc1n2C | 8.1 |
E-0010736 | Cc1c2ccncc2cc2c3cc(OCCN4CCC(O)CC4)ccc3n(C)c12 | 2.8 |
E-0010737 | Cc1c2ccncc2cc2c3cc(OCCN4CCC(F)CC4)ccc3n(C)c12 | 1.3 |
E-0010738 | Cc1c2ccncc2cc2c3cc(OC[C@H](C)N(C)C)ccc3n(C)c12 | 1.8 |
E-0010739 | Cc1c2c(cc3c4cc(OCC5=NCCN5)ccc4n(C)c13)C(=O)NCC2 | 12.6 |
E-0010751 | Cn1c2ccc(OCC3=NCCN3)cc2c2cc3cnccc3cc21 | 7 |
E-0010754 | CN(C)CCOc1ccc2c(c1)c1cc3cnccc3cc1n2C | 8.2 |
E-0010765 | Cc1c2ccnc(C(=O)N[C@H](C)CN(C)C)c2cc2c3c(OCCCN4CCN(C)CC4)cccc3n(C)c12 | 2.3 |
E-0010766 | Cc1nc(C(N)=O)cc2c3cc(OCC4=NCCN4)ccc3n(C)c12 | 29 |
E-0010767 | Cn1c2ccc(OCCN3CCCCC3)cc2c2nc3cnccc3nc21 | 20.9 |
E-0010776 | Cn1c2ccc(OCCN3CCOCC3)cc2c2nc3cnccc3nc21 | 22.5 |
E-0010784 | Cn1c2ccc(OCC(=N)N)cc2c2cc3cnccc3cc21 | 6 |
E-0010786 | Cn1c2ccc(OCC3=NCCN3)cc2c2nc3cnccc3nc21 | 28.7 |
E-0010812 | Cc1c2c(cc3c4cc(OCC5=NCCN5)ccc4n(C)c13)C(=O)N(C)CC2 | 8.4 |
E-0010975 | CCn1c2ccc(OCC3=NCCN3)cc2c2cc3cnccc3cc21 | 13.5 |
E-0010994 | Cn1c2ccc(OCC(=N)N)cc2c2cc3ncccc3cc21 | 6.2 |
E-0011026 | COc1ccc(Nc2nccc(NCCc3ccncc3)n2)cc1 | 8 |
E-0011078 | CN(C)CCCn1ccc2nc3ccc(OCC4=NCCN4)cc3c-2c1 | 72.8 |
E-0011079 | c1cc2cc3[nH]c4ccc(OCC5=NCCN5)cc4c3cc2cn1 | 69.4 |
E-0011083 | CNc1ccnc(N(CCc2cccnc2)c2ccnc(Nc3ccc(Cl)cc3)n2)n1 | 9.5 |
E-0011122 | NC(=O)CN1C(=O)Cc2ccc(-c3ccccc3)cc21 | 5.4 |
E-0011133 | CNc1ccnc(N(CCc2cccnc2)c2ccnc(Nc3ccc(OC)cc3)n2)n1 | 29.4 |
E-0011137 | CNc1ccnc(N(CCc2ccncc2)c2ccnc(Nc3ccc(OC)cc3)n2)n1 | 30.7 |
E-0011166 | Cc1c2cnccc2cc2c3cc(OCCN(C)C)ccc3n(C)c12 | 2.9 |
E-0011167 | COC(C)Cn1c(=O)n(C)c2cnc3ccc(-c4cncc(C(C)(C)O)c4)cc3c21 | 21.8 |
E-0011189 | C[C@H](NC(=O)c1ccc2c(c1)c1cc(C(=O)N[C@@H](C)C(N)=O)ccc1n2C)C(N)=O | 52.4 |
E-0011190 | Cc1c2ccncc2cc2c3cc(OCC[C@@H](C)N)ccc3n(C)c12 | 1.5 |
E-0011191 | COc1ccc2c(c1)c1cc(NC(=O)NCCN(C)C)nc(C)c1n2C | 14.9 |
E-0011195 | NC(=O)CCN1C(=O)Cc2c1ccc1ccccc21 | 19.4 |
E-0011210 | Cc1c2ccncc2cc2c3cc(OCC[C@H](C)N)ccc3n(C)c12 | 1.5 |
E-0011212 | Cc1c2ccnc(C(=O)N[C@H](C)CN(C)C)c2cc2c3cc(OCC(N)=O)ccc3n(C)c12 | 12.6 |
E-0011213 | Cc1c2ccnc(C(=O)N[C@H](C)CN(C)C)c2cc2c3cc(OC[C@H](C)N)ccc3n(C)c12 | 3.5 |
E-0011214 | CC(=O)N[C@@H](C)COc1ccc2c(c1)c1cc3cnccc3c(C)c1n2C | 13.4 |
E-0011215 | Cc1c2ccncc2cc2c3cc(OC[C@H](C)NC(N)=O)ccc3n(C)c12 | 0.8 |
E-0011216 | NC(=O)Cn1ccc2ccc(-c3ccccc3)cc21 | 2.5 |
E-0011217 | Cc1nc(NC(=O)NCCN(C)C)cc2c3cc(OCC4=NCCN4)ccc3n(C)c12 | 40.3 |
E-0011219 | Cc1c2ccncc2cc2c3cc(OCCC(C)(C)N)ccc3n(C)c12 | 2.3 |
E-0011225 | Cc1nc(NC(=O)NCCN(C)C)cc2c3cc(OCC(N)=O)ccc3n(C)c12 | 44.5 |
E-0011226 | CCN[C@@H](C)COc1ccc2c(c1)c1cc3cnccc3c(C)c1n2C | 2.5 |
E-0011227 | CN[C@@H](C)COc1ccc2c(c1)c1cc3cnccc3c(C)c1n2C | 3.6 |
E-0011232 | CCCN[C@@H](C)COc1ccc2c(c1)c1cc3cnccc3c(C)c1n2C | 2.6 |
E-0011233 | COCCN[C@@H](C)COc1ccc2c(c1)c1cc3cnccc3c(C)c1n2C | 1.7 |
E-0011234 | Cc1c2ccncc2cc2c3cc(OC[C@H](C)NCC(F)F)ccc3n(C)c12 | 2.3 |
E-0011235 | Cc1nc(C(N)=O)cc2c3cc(OC[C@H](C)N)ccc3n(C)c12 | 23 |
E-0011236 | Cc1c2ccncc2cc2c3cc(C(=O)NC[C@H](C)N)ccc3n(C)c12 | 3.3 |
E-0011240 | Cc1c2ccncc2cc2c3cc(C(=O)N[C@@H](C)CN)ccc3n(C)c12 | 6.6 |
E-0011241 | Cn1c2ccc(OCC3=NCCN3)cc2c2cc(C(N)=O)ccc21 | 34.1 |
E-0011242 | Cc1c2ccncc2cc2c3cc(C(=O)N[C@H](C)CN)ccc3n(C)c12 | 5.3 |
E-0011243 | Cc1c2ccncc2cc2c3cc(OC[C@H](C)NC(C)C)ccc3n(C)c12 | 1.2 |
E-0011247 | C[C@H](N)COc1ccc2c(c1)c1cc(C(N)=O)ccc1n2C | 24.2 |
E-0011248 | Cn1c2ccc(OCC(N)=O)cc2c2cc(-c3ccncc3)ccc21 | 0.3 |
E-0011249 | Cc1c2ccncc2cc2c3cc(C(=O)NC[C@@H](C)N)ccc3n(C)c12 | 7.7 |
E-0011250 | Cc1c2ccncc2cc2c3cc(C(=O)NC[C@@H](C)O)ccc3n(C)c12 | 1.6 |
E-0011251 | Cc1c2ccncc2cc2c3cc(C(=O)N[C@H](C)CN(C)C)ccc3n(C)c12 | 6 |
E-0011252 | Cc1c2ccncc2cc2c3cc(C(=O)NC[C@H](C)O)ccc3n(C)c12 | 2.6 |
E-0011253 | C[C@H](N)COc1ccc2c(c1)c1nc3cnccc3nc1n2C | 24 |
E-0011255 | COC[C@H](C)NC(=O)c1ccc2c(c1)c1cc3cnccc3c(C)c1n2C | 0.9 |
E-0011256 | Cn1c2ccc(OCC(N)=O)cc2c2nc3cnccc3nc21 | 5.9 |
E-0011259 | NCCCNc1nc(NC(=O)OCCCN)cc2c(-c3ccnc(N4CCNCC4)c3)cccc12 | 14.1 |
E-0011266 | Cc1nc(CCCNc2ccccn2)cc2c3cc(OC[C@H](C)N)ccc3n(C)c12 | 7.2 |
E-0011267 | C[C@H](N)COc1ccc2c(c1)c1ccc(-c3cccnc3)cc1n2C | 0.7 |
E-0011270 | C[C@H](N)COc1ccc2c(c1)c1cc(-c3ccncc3)ccc1n2C | 0.8 |
E-0011272 | Cn1c2ccc(OCC(N)=O)cc2c2ccc(-c3cccnc3)cc21 | 1.8 |
E-0011273 | Cc1c2ccnc(C(=O)NCCN)c2cc2c3ccccc3n(C)c12 | 1.9 |
E-0011276 | C[C@H](N)COc1ccc2c(c1)c1ccc(-c3ccncc3)cc1n2C | 0.7 |
E-0011277 | Cc1c2ccncc2cc2c3cc(C(=O)NC[C@@H](C)N(C)C)ccc3n(C)c12 | 3.5 |
E-0011278 | Cn1c2ccc(OCC(N)=O)cc2c2ccc(-c3ccncc3)cc21 | 22.6 |
E-0011279 | Cc1c2ccncc2cc2c3cc(C(=O)N[C@@H](C)CN(C)C)ccc3n(C)c12 | 3.9 |
E-0011280 | Cn1c2ccc(OCC(N)=O)cc2c2nc3ccccc3nc21 | 0.9 |
E-0011282 | Cn1c2ccc(OCCN3CCCCC3)cc2c2nc3ccccc3nc21 | 1.2 |
E-0011283 | CCN(CC)CCOc1ccc2c(c1)c1nc3cnccc3nc1n2C | 22.3 |
E-0011285 | Cc1c2ccncc2cc2c3cc(C(=O)NCC(N)=O)ccc3n(C)c12 | 29.7 |
E-0011286 | Cc1c2ccncc2cc2c3cc(C(=O)N[C@@H](C)C(N)=O)ccc3n(C)c12 | 60 |
End of preview. Expand in Data Studio
ExpansionRx-OpenADMET MPPB
MPPB dataset from the ExpansionRx-OpenADMET Blind Challenge [1] [2]. It is intended to be used through scikit-fingerprints library.
The task is to predict MPPB of molecules.
| Characteristic | Description |
|---|---|
| Tasks | 1 |
| Task type | regression |
| Total samples | 1756 |
| 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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