woongworks - ML-ready ADMET & chemistry previews
Collection
Free ML-ready previews: solubility, hydration free energy, QM9, ADME, CYP, hERG, BBB, antiviral ADMET. • 8 items • Updated
compound_id stringlengths 13 13 | inchikey stringlengths 27 27 | canonical_smiles stringlengths 7 252 | smiles_source stringlengths 7 252 | scaffold stringlengths 8 136 ⌀ | compound_name stringlengths 3 124 ⌀ | pubchem_cid float64 2.37k 136M ⌀ | bbb_label stringclasses 2
values | bbb_permeable float64 0 1 ⌀ | class_group stringclasses 4
values | logbb float64 -2.4 1.3 ⌀ | logbb_n_measurements float64 1 1 ⌀ | reg_group stringclasses 3
values | b3db_class_no float64 3 7.8k ⌀ | b3db_reg_no float64 10 1.05k ⌀ | split_random stringclasses 3
values | split_scaffold stringclasses 3
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
B3DB-ML-00001 | AABLHGPVOULICI-BRJGLHKUSA-N | CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)CC[C@@]3(O)[C@H]1C5 | CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)CC[C@@]3(O)[C@H]1C5 | c1cc2c3c(c1)OC1CCCC4C(C2)NCCC314 | hydromorphinol | 5,463,858 | BBB+ | 1 | B | null | null | null | 1,875 | null | train | test |
B3DB-ML-00053 | AERLHOTUXIJQFV-UHFFFAOYSA-N | O=C1C2C3C=CC(C4C=CC43)C2C(=O)N1CCCCN1CCN(c2ncccn2)CC1 | O=C1C2C3C=CC(C4C=CC43)C2C(=O)N1CCCCN1CCN(c2ncccn2)CC1 | O=C1C2C3C=CC(C4C=CC43)C2C(=O)N1CCCCN1CCN(c2ncccn2)CC1 | zalospirone | 9,804,072 | BBB+ | 1 | B | null | null | null | 4,648 | null | test | train |
B3DB-ML-00105 | AIZFEOPQVZBNGH-UHFFFAOYSA-N | O=C1CN=C(c2ccccc2)c2c(sc3c2CCCC3)N1 | O=C1CN=C(c2ccccc2)c2c(sc3c2CCCC3)N1 | O=C1CN=C(c2ccccc2)c2c(sc3c2CCCC3)N1 | bentazepam | 135,412,795 | BBB+ | 1 | B | null | null | null | 2,456 | null | test | train |
B3DB-ML-00157 | AMEROGPZOLAFBN-UHFFFAOYSA-N | CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 | CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 | O=c1ccncn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 | fimasartan | 9,870,652 | BBB- | 0 | C | null | null | null | 5,716 | null | train | train |
B3DB-ML-00209 | APUDBKTWDCXQJA-UHFFFAOYSA-N | CC1CCCC(C)N1CCCC(O)(c1ccccc1)c1ccccn1 | CC1CCCC(C)N1CCCC(O)(c1ccccc1)c1ccccn1 | c1ccc(C(CCCN2CCCCC2)c2ccccn2)cc1 | (+/-)-pirmenol | 4,853 | BBB- | 0 | C | null | null | null | 5,167 | null | train | train |
B3DB-ML-00261 | ATALOFNDEOCMKK-OITMNORJSA-N | C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | O=c1[nH]nc(CN2CCOC(OCc3ccccc3)C2c2ccccc2)[nH]1 | aprepitant | 135,413,536 | BBB+ | 1 | C | null | null | null | 7,732 | null | train | test |
B3DB-ML-00313 | AYIRNRDRBQJXIF-UHFFFAOYSA-N | CS(=O)(=O)c1ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc1 | CS(=O)(=O)c1ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc1 | c1ccccc1 | florfenicol | 5,201,447 | BBB+ | 1 | B | null | null | null | 4,580 | null | train | train |
B3DB-ML-00365 | BCQZXOMGPXTTIC-SFOWXEAESA-N | FC(F)(F)[C@H](Cl)Br | FC(F)(F)[C@H](Cl)Br | null | (r)-halothane | 445,258 | BBB+ | 1 | A | 0.35 | 1 | A | 747 | 173 | test | test |
B3DB-ML-00417 | BIDNLKIUORFRQP-UHFFFAOYSA-N | CCC(=O)OC(OP(=O)(CCCCc1ccccc1)CC(=O)N1CC(C2CCCCC2)CC1C(=O)O)C(C)C | CCC(=O)OC(OP(=O)(CCCCc1ccccc1)CC(=O)N1CC(C2CCCCC2)CC1C(=O)O)C(C)C | O=C(C[PH](=O)CCCCc1ccccc1)N1CCC(C2CCCCC2)C1 | fosinopril | 3,420 | BBB- | 0 | C | null | null | null | 5,172 | null | train | train |
B3DB-ML-00469 | BLDDGMGJMJZSOI-UHFFFAOYSA-N | CC1(C)SC2C(NC(=O)C(Oc3ccccc3)c3ccccc3)C(=O)C2C1C(=O)O | CC1(C)SC2C(NC(=O)C(Oc3ccccc3)c3ccccc3)C(=O)C2C1C(=O)O | O=C(NC1C(=O)C2CCSC21)C(Oc1ccccc1)c1ccccc1 | fenbenicillin | null | BBB- | 0 | B | null | null | null | 4,259 | null | train | train |
B3DB-ML-00521 | BOEGTKLJZSQCCD-ZIBATOQPSA-N | CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H](N)c3ccc(O)cc3)[C@H]2SC1 | CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H](N)c3ccc(O)cc3)[C@H]2SC1 | O=C(Cc1ccccc1)NC1C(=O)N2C=CCSC12 | zinc11592639 | 92,402,341 | BBB- | 0 | C | null | null | null | 6,159 | null | train | train |
B3DB-ML-00573 | BSHYASCHOGHGHW-VFGZPMLDSA-N | CC(=O)[C@]12OC(C)(C)O[C@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]12C | CC(=O)[C@]12OC(C)(C)O[C@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]12C | O=C1C=CC2C(=C1)CCC1C2CCC2C1CC1OCOC12 | null | null | BBB+ | 1 | C | null | null | null | 6,071 | null | train | train |
B3DB-ML-00625 | BWPIARFWQZKAIA-UHFFFAOYSA-N | CNCCCC1c2ccccc2C=Cc2ccccc21 | CNCCCC1c2ccccc2C=Cc2ccccc21 | C1=Cc2ccccc2Cc2ccccc21 | protriptyline | 4,976 | BBB+ | 1 | B | null | null | null | 1,921 | null | train | train |
B3DB-ML-00677 | CAMYKONBWHRPDD-UHFFFAOYSA-N | NC(=O)OCCCc1ccccc1 | NC(=O)OCCCc1ccccc1 | c1ccccc1 | phenprobamate | 4,770 | BBB+ | 1 | B | null | null | null | 2,297 | null | train | train |
B3DB-ML-00729 | CEMAWMOMDPGJMB-ZDUSSCGKSA-N | C=CCOc1ccccc1OC[C@@H](O)CNC(C)C | C=CCOc1ccccc1OC[C@@H](O)CNC(C)C | c1ccccc1 | (s)-(-)-oxprenolol | 198,082 | BBB+ | 1 | C | null | null | null | 6,862 | null | train | train |
B3DB-ML-00781 | CIWBQSYVNNPZIQ-IQVFWUEGSA-N | CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@H](O)C[C@]21C | CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@H](O)C[C@]21C | O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21 | betamethasone-dipropionate (dexamethasone-dipropionate) | null | BBB+ | 1 | C | null | null | null | 7,056 | null | train | train |
B3DB-ML-00833 | CPMGZWJFQHDAPZ-JYJNAYRXSA-N | N[C@@]1(CO)[C@@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 | N[C@]1(CO)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1 | O=S(=O)(c1ccccc1)C1CC1c1ccccc1 | carbidopa | 100,002,563 | BBB- | 0 | B | null | null | null | 4,077 | null | train | test |
B3DB-ML-00885 | CXGGLKVQGDLNGH-LRDDRELGSA-N | COc1cc2c(cc1OC)S(=O)(=O)O[C@H](C(=O)N[C@@H](C)CC(C)(C)N(C)C)C2 | COc1cc2c(cc1OC)S(=O)(=O)O[C@H](C(=O)N[C@@H](C)CC(C)(C)N(C)C)C2 | O=S1(=O)OCCc2ccccc21 | zinc2019918 | 76,958,916 | BBB+ | 1 | B | null | null | null | 3,413 | null | train | train |
B3DB-ML-00937 | DAIKHDNSXMZDCU-OUDXUNEISA-N | CC1=C[C@@H](O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)O[C@H](C(C)C)[C@@H](C)C=CC(=O)NCC=C1 | CC1=C[C@@H](O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)O[C@H](C(C)C)[C@@H](C)C=CC(=O)NCC=C1 | O=C1CCC=CC=CCNC(=O)C=CCCOC(=O)C2=CCCN2C(=O)c2coc(n2)C1 | virginiamycin-factor-m1 | null | BBB- | 0 | C | null | null | null | 7,044 | null | train | train |
B3DB-ML-00989 | DDPJWUQJQMKQIF-XPNZOOHZSA-N | C/C=C/[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N1C | C/C=C/[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N1C | O=C1CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN1 | cyclosporin a | 6,434,601 | BBB+ | 1 | A | -0.78 | 1 | A | 189 | 46 | train | valid |
B3DB-ML-01041 | DKFAAPPUYWQKKF-UHFFFAOYSA-N | CC1CCCCC1(c1cccs1)N1CCCCC1 | CC1CCCCC1(c1cccs1)N1CCCCC1 | c1csc(C2(N3CCCCC3)CCCCC2)c1 | schembl3457748 | 9,816,725 | BBB+ | 1 | B | null | null | null | 4,316 | null | train | train |
B3DB-ML-01093 | DNTGGZPQPQTDQF-XBXARRHUSA-N | C/C=C/C(=O)N(CC)c1ccccc1C | C/C=C/C(=O)N(CC)c1ccccc1C | c1ccccc1 | crotamiton | 688,020 | BBB- | 0 | C | null | null | null | 5,578 | null | train | train |
B3DB-ML-01145 | DRHKJLXJIQTDTD-HNNXBMFYSA-N | CCOc1ccccc1OCCN[C@@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1 | CCOc1ccccc1OCCN[C@@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1 | c1ccc(CCNCCOc2ccccc2)cc1 | (s)-tamsulosin | 60,147 | BBB+ | 1 | C | null | null | null | 7,185 | null | train | train |
B3DB-ML-01197 | DXEXNWDGDYUITL-FXSSSKFRSA-N | CCS[C@]1(SC)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | CCS[C@]1(SC)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21 | tipredane | 6,917,939 | BBB+ | 1 | B | null | null | null | 1,663 | null | test | train |
B3DB-ML-01249 | FAHGZANUNVVDFL-UHFFFAOYSA-N | O=C(CN1CCC(c2ccc(F)cc2)C(COc2ccc3c(c2)OCO3)C1)c1ccc(F)cc1 | O=C(CN1CCC(c2ccc(F)cc2)C(COc2ccc3c(c2)OCO3)C1)c1ccc(F)cc1 | O=C(CN1CCC(c2ccccc2)C(COc2ccc3c(c2)OCO3)C1)c1ccccc1 | chembl3989733 | 9,981,949 | BBB+ | 1 | B | null | null | null | 4,631 | null | test | train |
B3DB-ML-01301 | FCFNRCROJUBPLU-UHFFFAOYSA-N | CC1OC(=O)C(C(C)C)NC(=O)C(C(C)C)OC(=O)C(C(C)C)NC(=O)C(C)OC(=O)C(C(C)C)NC(=O)C(C(C)C)OC(=O)C(C(C)C)NC(=O)C(C)OC(=O)C(C(C)C)NC(=O)C(C(C)C)OC(=O)C(C(C)C)NC1=O | CC1OC(=O)C(C(C)C)NC(=O)C(C(C)C)OC(=O)C(C(C)C)NC(=O)C(C)OC(=O)C(C(C)C)NC(=O)C(C(C)C)OC(=O)C(C(C)C)NC(=O)C(C)OC(=O)C(C(C)C)NC(=O)C(C(C)C)OC(=O)C(C(C)C)NC1=O | O=C1COC(=O)CNC(=O)COC(=O)CNC(=O)COC(=O)CNC(=O)COC(=O)CNC(=O)COC(=O)CNC(=O)COC(=O)CN1 | valinomycin | 5,649 | BBB- | 0 | C | null | null | null | 4,778 | null | train | train |
B3DB-ML-01353 | FFWUFMNATRIODI-GMJIGYHYSA-N | CN(C)[C@@H]1C(=O)C(C(=O)NC(C(=O)O)N2CCN(CCO)CC2)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12 | CN(C)[C@@H]1C(=O)C(C(=O)NC(C(=O)O)N2CCN(CCO)CC2)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12 | O=C1CC2CC3Cc4ccccc4C=C3C(=O)C2C=C1C(=O)NCN1CCNCC1 | apicycline | 54,693,001 | BBB- | 0 | B | null | null | null | 1,780 | null | train | train |
B3DB-ML-01405 | FLSUCZWOEMTFAQ-ABPXYAABSA-N | C[C@H](O)C1C(=O)N2C(C(=O)O)=C(S[C@H]3CC[S+]([O-])C3)S[C@@H]12 | C[C@H](O)C1C(=O)N2C(C(=O)O)=C(S[C@H]3CC[S+]([O-])C3)S[C@@H]12 | O=C1CC2SC(SC3CC[SH+]C3)=CN12 | null | null | BBB- | 0 | B | null | null | null | 3,548 | null | train | train |
B3DB-ML-01457 | FQUMWACBNIURCJ-RWZVGCGMSA-N | COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5ccc(Cl)cc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC | COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5ccc(Cl)cc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC | O=C(OC1CCC2CC3c4[nH]c5ccccc5c4CCN3CC2C1)c1ccccc1 | chloroserpidine | 71,844 | BBB+ | 1 | B | null | null | null | 1,968 | null | train | train |
B3DB-ML-01509 | FWFVLWGEFDIZMJ-FNDRNOHDSA-N | CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@@]21C | CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@@]21C | O=C1C=C2CCC3C4CCCC4CCC3C2CC1 | hydrocortamate | 10,390,199 | BBB+ | 1 | C | null | null | null | 4,814 | null | train | train |
B3DB-ML-01561 | FZYOVNIOYYPUPY-MFYCALGBSA-N | CO[C@H]1/C=C/OC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C/NN2CCN(C)CC2)C(=C4O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C | CO[C@H]1/C=C/OC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C/NN2CCN(C)CC2)C(=C4O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C | O=C1C=CC=CCCCCCCCCC=COC2Oc3ccc4c(c3C2=O)C(=O)C(=CNN2CCNCC2)C(=C4)N1 | null | null | BBB- | 0 | B | null | null | null | 3,391 | null | train | train |
B3DB-ML-01613 | GDYUVHBMFVMBAF-IFXJQAMLSA-N | COc1cccc(C(=O)CCN[C@@H](C)[C@@H](O)c2ccccc2)c1 | COc1cccc(C(=O)CCN[C@@H](C)[C@@H](O)c2ccccc2)c1 | O=C(CCNCCc1ccccc1)c1ccccc1 | 3-[[(1s,2s)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-(3-methoxyphenyl)propan-1-one | 203,365 | BBB+ | 1 | C | null | null | null | 7,441 | null | train | train |
B3DB-ML-01665 | GIKZVDIKNMNYLE-UHFFFAOYSA-N | COc1ccccc1CCCNC(=O)CCSc1ccccc1 | COc1ccccc1CCCNC(=O)CCSc1ccccc1 | O=C(CCSc1ccccc1)NCCCc1ccccc1 | estazolam | 100,003,261 | BBB+ | 1 | B | null | null | null | 4,008 | null | test | train |
B3DB-ML-01717 | GNBHRKFJIUUOQI-UHFFFAOYSA-N | O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21 | O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21 | O=C1OC2(c3ccccc3Oc3ccccc32)c2ccccc21 | fluorescein | 16,850 | BBB- | 0 | D | null | null | null | 7,802 | null | train | train |
B3DB-ML-01769 | GQPLMRYTRLFLPF-UHFFFAOYSA-O | N#[N+]O | N#[N+]O | null | nitrous oxide, 99% | 6,455,345 | BBB+ | 1 | A | 0.03 | 1 | A | 573 | 134 | train | test |
B3DB-ML-01821 | GVGLGOZIDCSQPN-SCMUXVNPSA-N | CC(=O)Oc1ccc2c3c1O[C@H]1[C@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341 | CC(=O)Oc1ccc2c3c1O[C@H]1[C@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341 | C1=CC2C3Cc4cccc5c4C2(CCN3)C(C1)O5 | [(4r,4ar,7r,7ar,12bs)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate | 12,877,592 | BBB+ | 1 | C | null | null | null | 6,056 | null | train | train |
B3DB-ML-01873 | HAPOVYFOVVWLRS-UHFFFAOYSA-N | CCC1(C)CC(=O)NC1=O | CCC1(C)CC(=O)NC1=O | O=C1CCC(=O)N1 | ethosuximide | 3,291 | BBB+ | 1 | A | -0.3 | 1 | D | 352 | 949 | train | train |
B3DB-ML-01925 | HERCGHIBUWWDIX-KXIUITPMSA-N | CCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]21C | CCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]21C | O=C1C=C2CCC3C4CCCC4CCC3C2CC1 | null | null | BBB+ | 1 | C | null | null | null | 6,187 | null | train | train |
B3DB-ML-01977 | HHJUWIANJFBDHT-MNLOJOCVSA-N | CC[C@@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@@]5(CC)C=CCN6CC[C@@]43[C@H]65)C2)C1 | CC[C@@]12C=CCN3CC[C@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7CN(CCc8c6[nH]c6ccccc86)C[C@@](O)(CC)C7)c(OC)cc5N(C)[C@H]4[C@@](O)(C(N)=O)[C@@H]1O)[C@H]32 | C1=CC2CCC3Nc4ccc(C5CC6CCCN(CCc7c5[nH]c5ccccc75)C6)cc4C34CCN(C1)C24 | vindesine | null | BBB- | 0 | C | null | null | null | 7,208 | null | train | train |
B3DB-ML-02029 | HJYYPODYNSCCOU-FMJPRXDVSA-N | CO[C@H]1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C/C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C | CO[C@H]1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C/C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C | O=C1C=CC=CCCCCCCCCC=COC2Oc3ccc4cc(ccc4c3C2=O)N1 | null | null | BBB- | 0 | B | null | null | null | 3,389 | null | train | valid |
B3DB-ML-02081 | HOKDBMAJZXIPGC-MRXNPFEDSA-N | c1ccc2c(c1)Sc1ccccc1N2C[C@H]1CN2CCC1CC2 | c1ccc2c(c1)Sc1ccccc1N2C[C@H]1CN2CCC1CC2 | c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2 | (r)-mequitazine | 3,246,605 | BBB+ | 1 | C | null | null | null | 6,796 | null | train | train |
B3DB-ML-02133 | HSHPLOPCHMUZAE-UXLLHSPISA-N | Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccccc3)[C@@]2(N)C(=O)O)cc1 | Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccccc3)[C@@]2(N)C(=O)O)cc1 | O=S(=O)(c1ccccc1)C1CC1c1ccccc1 | amifostine | 100,002,141 | BBB- | 0 | B | null | null | null | 4,040 | null | train | test |
B3DB-ML-02185 | HXJBQODCYUCVBU-UHFFFAOYSA-N | CCCn1ncnc1CC(NN)c1ccc(Br)cc1F | CCCn1ncnc1CC(NN)c1ccc(Br)cc1F | c1ccc(CCc2ncn[nH]2)cc1 | dacarbazine | 105,281,007 | BBB+ | 1 | B | null | null | null | 3,842 | null | train | valid |
B3DB-ML-02237 | IBAUKGNDWVSETP-NRFANRHFSA-N | CCC(=O)N1CCN(C(=O)O[C@H]2C3=C(SCCS3)C(=O)N2c2ccc3ccc(Cl)nc3n2)CC1 | CCC(=O)N1CCN(C(=O)O[C@H]2C3=C(SCCS3)C(=O)N2c2ccc3ccc(Cl)nc3n2)CC1 | O=C(OC1C2=C(SCCS2)C(=O)N1c1ccc2cccnc2n1)N1CCNCC1 | zinc1481925 | 76,961,637 | BBB+ | 1 | C | null | null | null | 6,169 | null | valid | train |
B3DB-ML-02289 | IECPWNUMDGFDKC-UHFFFAOYSA-N | CC(=O)OC1CC2(C)C(CC(O)C3C4(C)CCC(O)C(C)C4CCC32C)C1=C(CCC=C(C)C)C(=O)O | CC(=O)OC1CC2(C)C(CC(O)C3C4(C)CCC(O)C(C)C4CCC32C)C1=C(CCC=C(C)C)C(=O)O | C=C1CCC2C1CCC1C3CCCCC3CCC21 | mfcd00865135 | 3,443 | BBB- | 0 | B | null | null | null | 4,161 | null | train | train |
B3DB-ML-02341 | IKFBPFGUINLYQI-BOADVZGGSA-N | CCN[C@H]1C2CCC(C2)C1c1ccccc1 | CCN[C@H]1C2CCC(C2)C1c1ccccc1 | c1ccc(C2CC3CCC2C3)cc1 | null | null | BBB+ | 1 | B | null | null | null | 3,091 | null | train | train |
B3DB-ML-02393 | IMSSROKUHAOUJS-MJCUULBUSA-N | C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C | C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C | c1ccc2c(c1)CCC1C2CCC2CCCC21 | mestranol | 6,291 | BBB- | 0 | B | null | null | null | 1,072 | null | train | train |
B3DB-ML-02445 | IQWYAQCHYZHJOS-UHFFFAOYSA-N | CN1C(=O)CN=C(C2=CCCCC2)c2cc(Cl)ccc21 | CN1C(=O)CN=C(C2=CCCCC2)c2cc(Cl)ccc21 | O=C1CN=C(C2=CCCCC2)c2ccccc2N1 | tetrazepam | 25,215 | BBB+ | 1 | B | null | null | null | 1,809 | null | train | train |
B3DB-ML-02497 | IUAYMJGZBVDSGL-XNNAEKOYSA-N | CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O | CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O | O=C1CNC(=O)CNC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)CNC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)CN1 | gramicidin-s | 73,357 | BBB- | 0 | C | null | null | null | 4,745 | null | train | train |
B3DB-ML-02549 | IXTCZMJQGGONPY-HUZMFPAESA-N | CCC[C@H]1O[C@H]2C[C@H]3[C@H]4C[C@H](F)C5=CC(=O)CC[C@@]5(C)[C@@]4(F)[C@H](O)C[C@@]3(C)[C@]2(C(=O)CO)O1 | CCC[C@H]1O[C@H]2C[C@H]3[C@H]4C[C@H](F)C5=CC(=O)CC[C@@]5(C)[C@@]4(F)[C@H](O)C[C@@]3(C)[C@]2(C(=O)CO)O1 | O=C1C=C2CCC3C(CCC4C3CC3OCOC34)C2CC1 | rofleponide | null | BBB+ | 1 | C | null | null | null | 7,129 | null | train | train |
B3DB-ML-02601 | JCCNYMKQOSZNPW-UHFFFAOYSA-N | CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | c1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1 | loratadine | 3,957 | BBB+ | 1 | A | -0.3 | 1 | D | 359 | 951 | train | test |
B3DB-ML-02653 | JGSKXHVNDZFORI-DZPDXEKMSA-N | C=CC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 | C=CC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 | O=C1C=CC2C(=C1)CCC1C2CCC2C1CC1OCOC12 | acrocinonide | 11,743,529 | BBB+ | 1 | C | null | null | null | 4,689 | null | train | train |
B3DB-ML-02705 | JLVHTNZNKOSCNB-UHFFFAOYSA-N | CN1CC(NS(=O)(=O)N(C)C)CC2c3cccc4c3c(cn4C)CC21 | CN1CC(NS(=O)(=O)N(C)C)CC2c3cccc4c3c(cn4C)CC21 | c1cc2c3c(c[nH]c3c1)CC1NCCCC21 | bdbm86527 | 5,251,926 | BBB+ | 1 | B | null | null | null | 4,463 | null | train | train |
B3DB-ML-02757 | JQSHBVHOMNKWFT-UHFFFAOYSA-N | c1cnc2cc3c(cc2n1)C1CNCC3C1 | c1cnc2cc3c(cc2n1)C1CNCC3C1 | c1cnc2cc3c(cc2n1)C1CNCC3C1 | varenicline | 170,361 | BBB+ | 1 | C | null | null | null | 7,733 | null | train | test |
B3DB-ML-02809 | JUECVQRZXPJLJJ-UHFFFAOYSA-N | CC1=C(CC2CCc3c(c4ccccc4n3C)C2=O)CC=N1 | CC1=C(CC2CCc3c(c4ccccc4n3C)C2=O)CC=N1 | O=C1c2c([nH]c3ccccc23)CCC1CC1=CN=CC1 | ondansetron | null | BBB+ | 1 | A | 0.28 | 1 | B | 706 | 688 | train | train |
B3DB-ML-02861 | JXRPMBFHIKMFHG-UHFFFAOYSA-N | CCOC(=O)Nc1cc2c(c(N)n1)N=C(CN(C)c1ccc(OC)cc1)CN2 | CCOC(=O)Nc1cc2c(c(N)n1)N=C(CN(C)c1ccc(OC)cc1)CN2 | c1ccc(NCC2=Nc3cnccc3NC2)cc1 | nsc 269416 | 320,742 | BBB+ | 1 | A | 0.36 | 1 | B | 749 | 716 | valid | train |
B3DB-ML-02913 | KBZOIRJILGZLEJ-LGYYRGKSSA-N | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | O=C1CNC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)CCSSCC(C(=O)N2CCCC2)NC(=O)CN1 | vasopressin | 644,077 | BBB- | 0 | C | null | null | null | 5,544 | null | train | train |
B3DB-ML-02965 | KGKJZEKQJQQOTD-ZETCQYMHSA-N | C=CC1([C@@H](C)CCC)C(=O)NC(=O)NC1=O | C=CC1([C@@H](C)CCC)C(=O)NC(=O)NC1=O | O=C1CC(=O)NC(=O)N1 | vinylbital | 76,965,934 | BBB+ | 1 | B | null | null | null | 2,655 | null | valid | valid |
B3DB-ML-03017 | KKYOQKYJVSKBIB-UHFFFAOYSA-N | OC1(c2ccccc2Cl)C2=NCCCN2c2ccccc21 | OC1(c2ccccc2Cl)C2=NCCCN2c2ccccc21 | c1ccc(C2C3=NCCCN3c3ccccc32)cc1 | ciclazindol | 5,311,045 | BBB+ | 1 | B | null | null | null | 3,789 | null | train | train |
B3DB-ML-03069 | KPUSUIKQQCFQCX-UHFFFAOYSA-N | OC(c1ccccc1)(c1ccccc1)C1CC1c1ccncc1 | OC(c1ccccc1)(c1ccccc1)C1CC1c1ccncc1 | c1ccc(C(c2ccccc2)C2CC2c2ccncc2)cc1 | cyprolidol | 23,287 | BBB+ | 1 | B | null | null | null | 2,521 | null | train | train |
B3DB-ML-03121 | KVWDHTXUZHCGIO-UHFFFAOYSA-N | Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1 | Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1 | c1ccc2c(c1)N=C(N1CCNCC1)c1ccsc1N2 | olanzapine | 135,398,745 | BBB+ | 1 | A | 0.8 | 1 | D | 923 | 1,036 | train | train |
B3DB-ML-03173 | LAYVFLWAVIGDLK-LJQANCHMSA-N | COc1ccc2c(c1)[C@@](O)(CCCN(C)C)c1ccccc1S2 | COc1ccc2c(c1)[C@@](O)(CCCN(C)C)c1ccccc1S2 | c1ccc2c(c1)Cc1ccccc1S2 | (r)-meprotixol | 76,968,631 | BBB+ | 1 | C | null | null | null | 6,527 | null | train | train |
B3DB-ML-03225 | LEHFPXVYPMWYQD-UHFFFAOYSA-N | CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CCl | CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CCl | O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21 | ft-0778082 | 78,383,862 | BBB+ | 1 | B | null | null | null | 1,397 | null | train | train |
B3DB-ML-03277 | LKJPYSCBVHEWIU-QGZVFWFLSA-N | C[C@@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 | C[C@@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 | O=C(CCS(=O)(=O)c1ccccc1)Nc1ccccc1 | (s)-bicalutamide | 441,405 | BBB+ | 1 | C | null | null | null | 7,478 | null | valid | train |
B3DB-ML-03329 | LPMXVESGRSUGHW-UHFFFAOYSA-N | CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O | CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O | O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 | mls002702983 | 4,605 | BBB- | 0 | C | null | null | null | 5,677 | null | train | valid |
B3DB-ML-03381 | LSQZJLSUYDQPKJ-YAMSLAJTSA-N | CC1(C)S[C@@H]2[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O | CC1(C)S[C@@H]2[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O | O=C(Cc1ccccc1)NC1C(=O)N2CCSC12 | schembl18872879 | 1,796,235 | BBB- | 0 | C | null | null | null | 6,136 | null | train | train |
B3DB-ML-03433 | LWUDDYHYYNNIQI-ZDUSSCGKSA-N | CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1c(Br)cccc1-2 | CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1c(Br)cccc1-2 | O=C1c2ccccc2-n2cncc2C2CCCN12 | bretazenil | 107,926 | BBB+ | 1 | A | -0.09 | 1 | B | 485 | 544 | train | test |
B3DB-ML-03485 | MBRXSOUHUFBPQC-UHFFFAOYSA-N | CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(Cl)C(F)CC2(C)C1C(=O)CO | CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(Cl)C(F)CC2(C)C1C(=O)CO | O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21 | halocortolone | 73,656,949 | BBB+ | 1 | B | null | null | null | 4,301 | null | train | train |
B3DB-ML-03537 | MFWNKCLOYSRHCJ-UHFFFAOYSA-N | CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2 | CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2 | O=C(NC1CC2CCCC(C1)N2)c1n[nH]c2ccccc12 | granisetron | 3,510 | BBB+ | 1 | A | -0.69 | 1 | B | 219 | 381 | train | train |
B3DB-ML-03589 | MKKYBZZTJQGVCD-PYCZTLGRSA-N | NCC[C@H](O)C(=O)N[C@H]1C[C@H](N)[C@H](O[C@@H]2O[C@H](CN)CC[C@@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](N)[C@@H]1O | NCC[C@H](O)C(=O)N[C@H]1C[C@H](N)[C@H](O[C@@H]2O[C@H](CN)CC[C@@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](N)[C@@H]1O | C1CCC(OC2CCCC(OC3CCCCO3)C2)OC1 | null | null | BBB- | 0 | B | null | null | null | 3,676 | null | train | valid |
B3DB-ML-03641 | MOEZPHHJIZLEKX-UHFFFAOYSA-N | NCC1(Cc2noc(=O)[nH]2)CCCCC1 | NCC1(Cc2noc(=O)[nH]2)CCCCC1 | O=c1[nH]c(CC2CCCCC2)no1 | compound-9 | 135,529,433 | BBB- | 0 | A | -1.3 | 1 | B | 80 | 294 | train | train |
B3DB-ML-03693 | MRBKGEMEUAJWJB-IBGZPJMESA-N | COc1ccc(CSCC(=O)N[C@H]2CC(C)(C)Oc3cc(OC)ccc32)cc1 | COc1ccc(CSCC(=O)N[C@H]2CC(C)(C)Oc3cc(OC)ccc32)cc1 | O=C(CSCc1ccccc1)NC1CCOc2ccccc21 | omeprazole | 100,004,594 | BBB- | 0 | B | null | null | null | 3,958 | null | train | train |
B3DB-ML-03745 | MVVJINIUPYKZHR-SFHVURJKSA-N | COC[C@@H]1CN(c2ccc(OCc3cccc(C#N)c3)cc2)C(=O)O1 | COC[C@@H]1CN(c2ccc(OCc3cccc(C#N)c3)cc2)C(=O)O1 | O=C1OCCN1c1ccc(OCc2ccccc2)cc1 | unii-fz5449hjww | 24,835,267 | BBB+ | 1 | B | null | null | null | 3,380 | null | train | train |
B3DB-ML-03797 | MYWUZJCMWCOHBA-SECBINFHSA-N | CN[C@H](C)Cc1ccccc1 | CN[C@H](C)Cc1ccccc1 | c1ccccc1 | levmetamfetamine | 36,604 | BBB+ | 1 | C | null | null | null | 6,439 | null | train | train |
B3DB-ML-03849 | NCYVXEGFNDZQCU-UHFFFAOYSA-N | CCN(CC)C(=O)c1cccnc1 | CCN(CC)C(=O)c1cccnc1 | c1ccncc1 | nikethamide | 5,497 | BBB+ | 1 | B | null | null | null | 1,587 | null | train | train |
B3DB-ML-03901 | NIVZHWNOUVJHKV-UHFFFAOYSA-N | CN=C(NC)NCc1ccccc1 | CN=C(NC)NCc1ccccc1 | c1ccccc1 | bethanidine sulfate | 2,368 | BBB- | 0 | C | null | null | null | 5,276 | null | train | train |
B3DB-ML-03953 | NNULBSISHYWZJU-REZTVBANSA-N | CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=CCSC12)c1csc(N)n1 | CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=CCSC12)c1csc(N)n1 | N=C(C(=O)NC1C(=O)N2C=CCSC12)c1cscn1 | ceftizoxime | 5,353,510 | BBB- | 0 | C | null | null | null | 5,780 | null | test | train |
B3DB-ML-04005 | NQPDXQQQCQDHHW-UHFFFAOYSA-N | CSc1nc2cc(Oc3cccc(Cl)c3Cl)c(Cl)cc2[nH]1 | CSc1nc2cc(Oc3cccc(Cl)c3Cl)c(Cl)cc2[nH]1 | c1ccc(Oc2ccc3[nH]cnc3c2)cc1 | triclabendazole | 50,248 | BBB- | 0 | C | null | null | null | 5,831 | null | train | train |
B3DB-ML-04057 | NVICLYRRYMGNRW-QGZVFWFLSA-N | CCOc1ccc(CCCNC(=O)[C@@H](C)SCc2ccccc2)cc1 | CCOc1ccc(CCCNC(=O)[C@@H](C)SCc2ccccc2)cc1 | O=C(CSCc1ccccc1)NCCCc1ccccc1 | colchicine | 100,002,833 | BBB- | 0 | B | null | null | null | 3,864 | null | valid | train |
B3DB-ML-04109 | NZBGPQIBCIBEQA-UHFFFAOYSA-N | O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2occc2C1CN1CCCC1 | O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2occc2C1CN1CCCC1 | O=C(Cc1ccccc1)N1CCc2occc2C1CN1CCCC1 | zalcitabine | 10,340,520 | BBB+ | 1 | B | null | null | null | 4,640 | null | valid | train |
B3DB-ML-04161 | OCUJLLGVOUDECM-CYBMUJFWSA-N | CNC[C@@H](O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1 | CNC[C@@H](O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1 | c1ccccc1 | unii-62o79nuo5m | 969,492 | BBB- | 0 | B | null | null | null | 3,283 | null | train | train |
B3DB-ML-04213 | OGNRRAFRDFGFKA-FQEVSTJZSA-N | CN(C)CCO[C@@H](c1ccccc1)c1ccccc1C(C)(C)C | CN(C)CCO[C@@H](c1ccccc1)c1ccccc1C(C)(C)C | c1ccc(Cc2ccccc2)cc1 | zinc5439905 | 76,956,421 | BBB+ | 1 | B | null | null | null | 3,162 | null | train | train |
B3DB-ML-04265 | OIGNJSKKLXVSLS-WOTLXCKDSA-N | C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@]43C)[C@H]1CC[C@@]2(O)C(=O)CO | C[C@@]12C=CC(=O)C=C1CC[C@@H]1[C@H]2[C@@H](O)C[C@@]2(C)[C@@H]1CC[C@@]2(O)C(=O)CO | O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21 | prednisolone | null | BBB+ | 1 | C | null | null | null | 7,483 | null | train | train |
B3DB-ML-04317 | OKFZCZSKKKVBDG-HDGREHCUSA-N | N#CC(=Cc1ccc(O)cc1)/C(C#N)=C\c1ccc(O)cc1 | N#CC(=Cc1ccc(O)cc1)/C(C#N)=C\c1ccc(O)cc1 | C(C=Cc1ccccc1)=Cc1ccccc1 | xantocillin | null | BBB- | 0 | C | null | null | null | 7,610 | null | train | train |
B3DB-ML-04369 | OOESZOOEEZGPST-UHFFFAOYSA-N | CN1c2ccc(Cl)cc2C(c2ccccc2Cl)=NCC1CO | CN1c2ccc(Cl)cc2C(c2ccccc2Cl)=NCC1CO | c1ccc(C2=NCCNc3ccccc32)cc1 | tuclazepam | 11,724,484 | BBB+ | 1 | B | null | null | null | 4,480 | null | train | valid |
B3DB-ML-04421 | ORYDPOVDJJZGHQ-UHFFFAOYSA-N | Nc1n[n+]([O-])c2ccccc2[n+]1[O-] | Nc1n[n+]([O-])c2ccccc2[n+]1[O-] | c1ccc2[nH+]nc[nH+]c2c1 | tirapazamine | 135,413,511 | BBB- | 0 | C | null | null | null | 5,382 | null | train | train |
B3DB-ML-04473 | OWRCNXZUPFZXOS-UHFFFAOYSA-N | NC(=Nc1ccccc1)Nc1ccccc1 | NC(=Nc1ccccc1)Nc1ccccc1 | C(=Nc1ccccc1)Nc1ccccc1 | 1,3-diphenylguanidine | 7,594 | BBB+ | 1 | A | 0 | 1 | A | 559 | 129 | train | train |
B3DB-ML-04525 | PAZJSJFMUHDSTF-AWEZNQCLSA-N | C=CCc1ccccc1OC[C@@H](O)CNC(C)C | C=CCc1ccccc1OC[C@@H](O)CNC(C)C | c1ccccc1 | (s)-alprenolol | 204,665 | BBB+ | 1 | B | null | null | null | 2,680 | null | valid | train |
B3DB-ML-04577 | PGTVWKLGGCQMBR-RMAYXJBTSA-N | CC(=O)[C@H]1CC[C@@H]2[C@H]3CC[C@@H]4C[C@@](C)(O)CC[C@@]4(C)[C@H]3CC[C@]12C | CC(=O)[C@H]1CC[C@@H]2[C@H]3CC[C@@H]4C[C@@](C)(O)CC[C@@]4(C)[C@H]3CC[C@]12C | C1CCC2C(C1)CCC1C3CCCC3CCC21 | null | null | BBB+ | 1 | C | null | null | null | 6,063 | null | train | test |
B3DB-ML-04629 | PJDFLNIOAUIZSL-UHFFFAOYSA-N | C=CC(N)CCC(=O)O | C=CC(N)CCC(=O)O | null | vigabatrin | 5,665 | BBB+ | 1 | B | null | null | null | 1,099 | null | train | test |
B3DB-ML-04681 | PNVBERWMIFHQIB-UHFFFAOYSA-N | CN(C)c1ccc(-c2cccc(Nc3[nH]ccc3[N+](=O)[O-])c2)o1 | CN(C)c1ccc(-c2cccc(Nc3[nH]ccc3[N+](=O)[O-])c2)o1 | c1cc(Nc2ccc[nH]2)cc(-c2ccco2)c1 | bbcpd18 (ranitidine analog) | null | BBB+ | 1 | A | -0.27 | 1 | B | 374 | 481 | train | train |
B3DB-ML-04733 | PSTVHRSUNBSVIJ-UHFFFAOYSA-N | CCCCCCC1(CC)C(=O)NC(=O)NC1=O | CCCCCCC1(CC)C(=O)NC(=O)NC1=O | O=C1CC(=O)NC(=O)N1 | 5-hexyl-5-ethyl barbituric acid | 8,942 | BBB+ | 1 | A | 0.36 | 1 | B | 748 | 715 | train | valid |
B3DB-ML-04785 | PWWVAXIEGOYWEE-UHFFFAOYSA-N | CC(CN1c2ccccc2Sc2ccccc21)N(C)C | CC(CN1c2ccccc2Sc2ccccc21)N(C)C | c1ccc2c(c1)Nc1ccccc1S2 | promethazine | 4,927 | BBB+ | 1 | A | 1.3 | 1 | B | 1,036 | 892 | train | train |
B3DB-ML-04837 | QCDFBFJGMNKBDO-UHFFFAOYSA-N | Oc1c(I)cc(Cl)c2cccnc12 | Oc1c(I)cc(Cl)c2cccnc12 | c1ccc2ncccc2c1 | clioquinol | 2,788 | BBB- | 0 | A | -2.4 | 1 | B | 3 | 245 | train | train |
B3DB-ML-04889 | QILQFILVKAOEAQ-UHFFFAOYSA-N | N=C(N=O)c1[nH][nH]c2ccccc2n(Cc2ccccc2)c1O | N=C(N=O)c1[nH][nH]c2ccccc2n(Cc2ccccc2)c1O | c1ccc(Cn2cc[nH][nH]c3ccccc32)cc1 | trizoxime | 3,047,751 | BBB+ | 1 | B | null | null | null | 2,278 | null | train | train |
B3DB-ML-04941 | QNNMMIMBOFCDQK-UHFFFAOYSA-N | S=c1[nH]c(-c2ccc(Br)cc2)cs1 | S=c1[nH]c(-c2ccc(Br)cc2)cs1 | S=c1[nH]c(-c2ccccc2)cs1 | zoledronicacid | 12,474,093 | BBB- | 0 | C | null | null | null | 5,560 | null | train | valid |
B3DB-ML-04993 | QRRVOCXLQYLNEC-UHFFFAOYSA-N | CCCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC21C | CCCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC21C | O=C1C=C2CCC3C4CCCC4CCC3C2CC1 | amebucort | 13,607,813 | BBB+ | 1 | B | null | null | null | 4,379 | null | train | train |
B3DB-ML-05045 | QVFWZNCVPCJQOP-WDSKDSINSA-N | C[C@@H](CC(C)(C)O)O[C@H](O)C(Cl)(Cl)Cl | C[C@@H](CC(C)(C)O)O[C@H](O)C(Cl)(Cl)Cl | null | chlorhexadol (chloralodol) | 40,467,115 | BBB+ | 1 | B | null | null | null | 3,491 | null | train | test |
B3DB-ML-05097 | RACDDTQBAFEERP-ISAMKUGQSA-N | CC(=O)OCC(=O)[C@@]1(O)CCC2C3C[C@H](Cl)C4=CC(=O)C=C[C@]4(C)C3C(=O)C[C@@]21C | CC(=O)OCC(=O)[C@@]1(O)CCC2C3C[C@H](Cl)C4=CC(=O)C=C[C@]4(C)C3C(=O)C[C@@]21C | O=C1C=CC2C(=C1)CCC1C3CCCC3CC(=O)C21 | chloroprednisone-acetate | 10,025,958 | BBB+ | 1 | C | null | null | null | 4,699 | null | valid | valid |
B3DB-ML-05149 | RCYBMSQOSGJZLO-BGWNEDDSSA-N | O=C(CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13)c1ccccc1 | O=C(CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13)c1ccccc1 | O=C(CN1CCC23CCCCC2C1Cc1ccccc13)c1ccccc1 | levophenacylmorphan | 5,362,482 | BBB+ | 1 | C | null | null | null | 4,993 | null | train | train |
End of preview. Expand in Data Studio
B3DB Blood-Brain Barrier ML-Ready — 150-row preview
Full pack: all rows, ready-made features, baseline results and a rebuild script are on Gumroad.
150 evenly spaced rows of the full 7,833-compound ML-ready table. Same columns as the full table, including split labels. Use it to inspect the format; it is too small for benchmarking.
B3DB (theochem/B3DB, CC0) classification (BBB+/BBB-) and logBB regression files merged by InChIKey, with canonical SMILES, Murcko scaffold, random and scaffold splits (80/10/10, seed 42).
Full pack (all rows, Morgan fingerprints, RDKit descriptors, baselines, build script): https://yoonge.gumroad.com/l/b3db-bbb-ml-ready?utm_source=huggingface&utm_medium=dataset_card&utm_campaign=b3db-bbb
Not affiliated with the B3DB authors. Please cite the original B3DB paper if you use the data.
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