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mcule
null | chebi
null | MedChemExpress
null | uci
string | dailymed
null | probes_and_drugs
null | rxnorm
null | comptox
null | chembl
dict | lincs
null | pharmgkb
null | molport
null | chemicalbook
null | fda
null | fdasrs
null | nikkaji
null | nih_ncc
null | kegg_ligand
null | drugbank
null | clinicaltrials
null | metabolights
null | actor
null | recon
null | hmdb
null | pdb
null | swisslipids
null | zinc
null | lipidmaps
null | atlas
null | selleck
null | surechembl
null |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
null | null | null | 1 | null | null | null | null | {
"atc_classifications": {
"0": []
},
"availability_type": {
"0": -1
},
"biotherapeutic": {
"0": null
},
"black_box_warning": {
"0": 0
},
"chebi_par_id": {
"0": null
},
"chirality": {
"0": -1
},
"cross_references": {
"0": []
},
"dosed_ingredient": {
"0": false
},
"first_approval": {
"0": null
},
"first_in_class": {
"0": -1
},
"helm_notation": {
"0": null
},
"indication_class": {
"0": null
},
"inorganic_flag": {
"0": -1
},
"max_phase": {
"0": null
},
"molecule_chembl_id": {
"0": "CHEMBL172985"
},
"molecule_hierarchy": {
"0": {
"active_chembl_id": "CHEMBL172985",
"molecule_chembl_id": "CHEMBL172985",
"parent_chembl_id": "CHEMBL172985"
}
},
"molecule_properties": {
"0": {
"alogp": "0.60",
"aromatic_rings": 1,
"cx_logd": "0.29",
"cx_logp": "0.31",
"cx_most_apka": "8.74",
"cx_most_bpka": null,
"full_molformula": "C12H18N2O5S",
"full_mwt": "302.35",
"hba": 5,
"hba_lipinski": 7,
"hbd": 2,
"hbd_lipinski": 2,
"heavy_atoms": 20,
"molecular_species": "NEUTRAL",
"mw_freebase": "302.35",
"mw_monoisotopic": "302.0936",
"np_likeness_score": "-1.14",
"num_lipinski_ro5_violations": 0,
"num_ro5_violations": 0,
"psa": "95.94",
"qed_weighted": "0.59",
"ro3_pass": "N",
"rtb": 6
}
},
"molecule_structures": {
"0": {
"canonical_smiles": "COc1ccc(S(=O)(=O)N(CC(=O)NO)C(C)C)cc1",
"molfile": "\n RDKit 2D\n\n 20 20 0 0 0 0 0 0 0 0999 V2000\n 2.1042 -1.5542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5875 -1.2625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0667 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5417 -1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5917 -2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7167 -2.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6792 -1.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5417 -0.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0292 -1.5625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5875 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1875 -2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2792 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1750 -3.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5667 -3.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4792 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4958 -1.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4667 -3.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1042 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0667 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0667 -3.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 2 1 0\n 4 3 1 0\n 5 1 1 0\n 6 1 2 0\n 7 1 2 0\n 8 4 2 0\n 9 4 1 0\n 10 2 1 0\n 11 5 1 0\n 12 5 2 0\n 13 14 2 0\n 14 12 1 0\n 15 11 2 0\n 16 9 1 0\n 17 13 1 0\n 18 10 1 0\n 19 10 1 0\n 20 17 1 0\n 13 15 1 0\nM END\n\n> <chembl_id>\nCHEMBL172985\n\n> <chembl_pref_name>\nNone\n\n",
"standard_inchi": "InChI=1S/C12H18N2O5S/c1-9(2)14(8-12(15)13-16)20(17,18)11-6-4-10(19-3)5-7-11/h4-7,9,16H,8H2,1-3H3,(H,13,15)",
"standard_inchi_key": "PSZWTTWLKMYKKA-UHFFFAOYSA-N"
}
},
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"0": []
},
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},
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},
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"polymer_flag": {
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},
"structure_type": {
"0": "MOL"
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},
"usan_stem": {
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},
"usan_stem_definition": {
"0": null
},
"usan_substem": {
"0": null
},
"usan_year": {
"0": null
},
"withdrawn_flag": {
"0": false
}
} | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
null | null | null | 2 | null | null | null | null | {
"atc_classifications": {
"0": []
},
"availability_type": {
"0": -1
},
"biotherapeutic": {
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"black_box_warning": {
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"0": null
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},
"cross_references": {
"0": []
},
"dosed_ingredient": {
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"helm_notation": {
"0": null
},
"indication_class": {
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},
"inorganic_flag": {
"0": -1
},
"max_phase": {
"0": null
},
"molecule_chembl_id": {
"0": "CHEMBL254982"
},
"molecule_hierarchy": {
"0": {
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"molecule_chembl_id": "CHEMBL254982",
"parent_chembl_id": "CHEMBL254982"
}
},
"molecule_properties": {
"0": {
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"full_molformula": "C25H26F3N3O4",
"full_mwt": "489.49",
"hba": 6,
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"heavy_atoms": 35,
"molecular_species": "NEUTRAL",
"mw_freebase": "489.49",
"mw_monoisotopic": "489.1875",
"np_likeness_score": "-0.97",
"num_lipinski_ro5_violations": 0,
"num_ro5_violations": 0,
"psa": "98.74",
"qed_weighted": "0.33",
"ro3_pass": "N",
"rtb": 7
}
},
"molecule_structures": {
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"molfile": "\n RDKit 2D\n\n 35 37 0 0 1 0 0 0 0 0999 V2000\n 2.7404 0.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5654 0.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5654 0.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7404 0.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2674 0.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1519 -0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2547 -1.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0843 -1.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5016 -0.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0884 0.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3266 -0.6388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4931 -2.0732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1634 -2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1570 1.4879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1487 1.4879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2226 -0.4139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2137 -1.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9884 -2.0546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2435 -2.7787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3953 -1.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4064 -2.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6427 -1.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9253 -1.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9161 -2.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6235 -2.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3417 -2.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3474 -1.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4956 -1.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7849 -1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4883 -2.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0651 -1.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6157 -3.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6083 -4.5458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7908 -3.7137 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4407 -3.7293 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 3 4 1 0\n 7 8 2 0\n 13 18 1 0\n 4 1 1 0\n 13 19 2 0\n 11 1 1 0\n 18 20 1 0\n 8 9 1 0\n 18 21 1 0\n 4 14 2 0\n 3 15 2 0\n 22 23 2 0\n 9 10 2 0\n 23 24 1 0\n 2 16 1 0\n 24 25 2 0\n 10 5 1 0\n 25 26 1 0\n 16 17 1 0\n 26 27 2 0\n 27 22 1 0\n 1 2 2 0\n 17 28 1 1\n 9 11 1 0\n 28 29 1 0\n 5 6 2 0\n 28 30 1 0\n 8 12 1 0\n 27 31 1 0\n 2 3 1 0\n 25 32 1 0\n 7 13 1 0\n 32 33 1 0\n 6 7 1 0\n 32 34 1 0\n 17 23 1 0\n 32 35 1 0\nM END\n\n> <chembl_id>\nCHEMBL254982\n\n> <chembl_pref_name>\nNone\n\n",
"standard_inchi": "InChI=1S/C25H26F3N3O4/c1-12(2)18(14-9-13(3)10-15(11-14)25(26,27)28)30-20-19(22(33)23(20)34)29-17-8-6-7-16(21(17)32)24(35)31(4)5/h6-12,18,29-30,32H,1-5H3/t18-/m1/s1",
"standard_inchi_key": "ZJLFQXYLVPMCDG-GOSISDBHSA-N"
}
},
"molecule_synonyms": {
"0": []
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"0": -1
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"oral": {
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},
"polymer_flag": {
"0": 0
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"pref_name": {
"0": null
},
"prodrug": {
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"structure_type": {
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"therapeutic_flag": {
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"topical": {
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},
"usan_stem": {
"0": null
},
"usan_stem_definition": {
"0": null
},
"usan_substem": {
"0": null
},
"usan_year": {
"0": null
},
"withdrawn_flag": {
"0": false
}
} | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
null | null | null | 3 | null | null | null | null | {
"atc_classifications": {
"0": []
},
"availability_type": {
"0": -1
},
"biotherapeutic": {
"0": null
},
"black_box_warning": {
"0": 0
},
"chebi_par_id": {
"0": null
},
"chirality": {
"0": -1
},
"cross_references": {
"0": []
},
"dosed_ingredient": {
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},
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},
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},
"molecule_chembl_id": {
"0": "CHEMBL1078329"
},
"molecule_hierarchy": {
"0": {
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"molecule_chembl_id": "CHEMBL1078329",
"parent_chembl_id": "CHEMBL1078329"
}
},
"molecule_properties": {
"0": {
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"cx_logd": "4.19",
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"cx_most_apka": null,
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"full_molformula": "C20H16I2N4O2",
"full_mwt": "598.18",
"hba": 5,
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"hbd": 0,
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"heavy_atoms": 28,
"molecular_species": "NEUTRAL",
"mw_freebase": "598.18",
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"np_likeness_score": "-0.81",
"num_lipinski_ro5_violations": 1,
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"psa": "60.25",
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"rtb": 3
}
},
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"molfile": "\n RDKit 2D\n\n 29 33 0 0 0 0 0 0 0 0999 V2000\n 0.2576 -18.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2563 -18.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9279 -19.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9260 -17.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2795 -19.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6077 -18.9691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6024 -18.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2264 -17.6732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0131 -17.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3835 -17.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8257 -16.5294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1107 -16.8837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4146 -18.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0748 -19.3054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6869 -19.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4051 -19.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2367 -18.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0974 -20.3282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8291 -17.8161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1589 -19.7913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1483 -20.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8592 -21.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8463 -21.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5563 -22.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2788 -21.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2869 -21.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5762 -20.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4171 -19.3545 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9223 -17.0216 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0\n 3 6 2 0\n 13 9 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 17 13 1 0\n 14 5 1 0\n 5 18 2 0\n 8 9 1 0\n 13 19 1 1\n 1 2 2 0\n 16 20 1 1\n 7 4 2 0\n 20 21 1 0\n 4 1 1 0\n 21 22 1 0\n 22 23 2 0\n 2 3 1 0\n 23 24 1 0\n 9 10 2 0\n 24 25 2 0\n 10 11 1 0\n 25 26 1 0\n 11 12 2 0\n 26 27 2 0\n 27 22 1 0\n 12 8 1 0\n 2 28 1 0\n 13 14 1 0\n 4 29 1 0\nM END\n\n> <chembl_id>\nCHEMBL1078329\n\n> <chembl_pref_name>\nNone\n\n",
"standard_inchi": "InChI=1S/C20H16I2N4O2/c21-13-6-15-19(16(22)7-13)26-18(9-23-24-26)17-8-14(10-25(17)20(15)27)28-11-12-4-2-1-3-5-12/h1-7,9,14,17H,8,10-11H2/t14-,17+/m1/s1",
"standard_inchi_key": "IZWFAIJFTJTNAX-PBHICJAKSA-N"
}
},
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},
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"0": null
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},
"usan_substem": {
"0": null
},
"usan_year": {
"0": null
},
"withdrawn_flag": {
"0": false
}
} | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
null | null | null | 4 | null | null | null | null | {
"atc_classifications": {
"0": []
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},
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"0": -1
},
"cross_references": {
"0": []
},
"dosed_ingredient": {
"0": false
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"0": null
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"0": null
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"inorganic_flag": {
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},
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"0": null
},
"molecule_chembl_id": {
"0": "CHEMBL518270"
},
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"0": {
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"molecule_chembl_id": "CHEMBL518270",
"parent_chembl_id": "CHEMBL518270"
}
},
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"0": {
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"full_molformula": "C15H22O4",
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"molecular_species": "NEUTRAL",
"mw_freebase": "266.34",
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"np_likeness_score": "3.47",
"num_lipinski_ro5_violations": 0,
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"psa": "66.76",
"qed_weighted": "0.65",
"ro3_pass": "N",
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}
},
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"0": {
"canonical_smiles": "CC1=C[C@@H]2OC[C@]3(O)C(=O)CC[C@]3(C)[C@@]2(C)C[C@@H]1O",
"molfile": "\n RDKit 2D\n\n 20 22 0 0 0 0 0 0 0 0999 V2000\n 2.5170 1.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5170 0.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2291 0.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2291 2.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9411 1.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9376 0.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3669 1.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6535 2.1120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3634 0.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6448 0.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8067 -0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6255 -0.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9694 0.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1590 1.0876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2255 -0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7785 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9337 2.5253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2171 1.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8012 2.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8030 0.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3 6 1 0\n 5 4 1 0\n 5 6 1 0\n 1 2 1 0\n 10 11 1 0\n 11 12 1 0\n 12 13 1 0\n 13 9 1 0\n 1 4 2 0\n 9 14 1 1\n 2 3 1 0\n 10 15 1 1\n 5 8 1 0\n 13 16 2 0\n 6 10 1 0\n 5 17 1 1\n 9 7 1 0\n 6 18 1 6\n 7 8 1 0\n 1 19 1 0\n 9 10 1 0\n 2 20 1 6\nM END\n\n> <chembl_id>\nCHEMBL518270\n\n> <chembl_pref_name>\nNone\n\n",
"standard_inchi": "InChI=1S/C15H22O4/c1-9-6-12-13(2,7-10(9)16)14(3)5-4-11(17)15(14,18)8-19-12/h6,10,12,16,18H,4-5,7-8H2,1-3H3/t10-,12-,13-,14+,15-/m0/s1",
"standard_inchi_key": "PYOQCUKYALILJL-RCXZEQIESA-N"
}
},
"molecule_synonyms": {
"0": [
{
"molecule_synonym": "8Alpha-Hydroxysambucoin",
"syn_type": "OTHER",
"synonyms": "8Alpha-Hydroxysambucoin"
}
]
},
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"0": "Small molecule"
},
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"0": -1
},
"oral": {
"0": false
},
"parenteral": {
"0": false
},
"polymer_flag": {
"0": 0
},
"pref_name": {
"0": null
},
"prodrug": {
"0": -1
},
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"0": "MOL"
},
"therapeutic_flag": {
"0": false
},
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"0": false
},
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"0": null
},
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"0": null
},
"usan_substem": {
"0": null
},
"usan_year": {
"0": null
},
"withdrawn_flag": {
"0": false
}
} | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
null | null | null | 5 | null | null | null | null | {
"atc_classifications": {
"0": []
},
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"0": -1
},
"biotherapeutic": {
"0": null
},
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"0": 0
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"0": null
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"0": []
},
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},
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"0": null
},
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},
"inorganic_flag": {
"0": -1
},
"max_phase": {
"0": null
},
"molecule_chembl_id": {
"0": "CHEMBL302512"
},
"molecule_hierarchy": {
"0": {
"active_chembl_id": "CHEMBL302512",
"molecule_chembl_id": "CHEMBL302512",
"parent_chembl_id": "CHEMBL302512"
}
},
"molecule_properties": {
"0": {
"alogp": "-1.50",
"aromatic_rings": 1,
"cx_logd": "-4.51",
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"cx_most_bpka": null,
"full_molformula": "C10H13N5O5S2",
"full_mwt": "347.38",
"hba": 9,
"hba_lipinski": 10,
"hbd": 1,
"hbd_lipinski": 1,
"heavy_atoms": 22,
"molecular_species": "ACID",
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"np_likeness_score": "-1.04",
"num_lipinski_ro5_violations": 0,
"num_ro5_violations": 0,
"psa": "135.35",
"qed_weighted": "0.51",
"ro3_pass": "N",
"rtb": 4
}
},
"molecule_structures": {
"0": {
"canonical_smiles": "Cn1nnnc1SC[C@@]1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O",
"molfile": "\n RDKit 2D\n\n 23 25 0 0 1 0 0 0 0 0999 V2000\n 4.4792 -1.9375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7000 -3.0292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9792 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7000 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4917 -3.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8667 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9417 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7125 -0.8292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8667 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7667 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0500 -0.8750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3917 -0.3667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4875 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5542 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3625 -2.2250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0625 -1.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1917 -1.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2792 -3.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7625 -4.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5542 -3.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1917 -4.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9250 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5382 -1.2132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 4 1 0\n 3 1 1 0\n 4 1 1 0\n 5 3 1 0\n 6 9 1 0\n 7 15 1 0\n 8 7 1 0\n 9 4 1 0\n 10 7 2 0\n 11 10 1 0\n 12 8 1 0\n 5 13 1 6\n 3 14 1 0\n 15 14 1 0\n 16 1 2 0\n 17 1 2 0\n 18 6 2 0\n 19 13 2 0\n 3 20 1 6\n 21 13 1 0\n 22 8 1 0\n 5 2 1 0\n 6 2 1 0\n 11 12 2 0\n 4 23 1 6\nM END\n\n> <chembl_id>\nCHEMBL302512\n\n> <chembl_pref_name>\nNone\n\n",
"standard_inchi": "InChI=1S/C10H13N5O5S2/c1-10(4-21-9-11-12-13-14(9)2)7(8(17)18)15-5(16)3-6(15)22(10,19)20/h6-7H,3-4H2,1-2H3,(H,17,18)/t6-,7+,10+/m1/s1",
"standard_inchi_key": "XQHZBWNBBIUYCN-FWWHASMVSA-N"
}
},
"molecule_synonyms": {
"0": []
},
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"0": "Small molecule"
},
"natural_product": {
"0": -1
},
"oral": {
"0": false
},
"parenteral": {
"0": false
},
"polymer_flag": {
"0": 0
},
"pref_name": {
"0": null
},
"prodrug": {
"0": -1
},
"structure_type": {
"0": "MOL"
},
"therapeutic_flag": {
"0": false
},
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"0": false
},
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"0": null
},
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"0": null
},
"usan_substem": {
"0": null
},
"usan_year": {
"0": null
},
"withdrawn_flag": {
"0": false
}
} | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
null | null | null | 6 | null | null | null | null | {
"atc_classifications": {
"0": []
},
"availability_type": {
"0": -1
},
"biotherapeutic": {
"0": null
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"black_box_warning": {
"0": 0
},
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"0": null
},
"chirality": {
"0": -1
},
"cross_references": {
"0": []
},
"dosed_ingredient": {
"0": false
},
"first_approval": {
"0": null
},
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"0": -1
},
"helm_notation": {
"0": null
},
"indication_class": {
"0": null
},
"inorganic_flag": {
"0": -1
},
"max_phase": {
"0": null
},
"molecule_chembl_id": {
"0": "CHEMBL292553"
},
"molecule_hierarchy": {
"0": {
"active_chembl_id": "CHEMBL292553",
"molecule_chembl_id": "CHEMBL292553",
"parent_chembl_id": "CHEMBL292553"
}
},
"molecule_properties": {
"0": {
"alogp": "0.17",
"aromatic_rings": 1,
"cx_logd": "-4.78",
"cx_logp": "-4.18",
"cx_most_apka": "1.21",
"cx_most_bpka": "10.23",
"full_molformula": "C14H18N2O4",
"full_mwt": "278.31",
"hba": 4,
"hba_lipinski": 6,
"hbd": 3,
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"heavy_atoms": 20,
"molecular_species": "ZWITTERION",
"mw_freebase": "278.31",
"mw_monoisotopic": "278.1267",
"np_likeness_score": "0.13",
"num_lipinski_ro5_violations": 0,
"num_ro5_violations": 0,
"psa": "103.86",
"qed_weighted": "0.71",
"ro3_pass": "N",
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}
},
"molecule_structures": {
"0": {
"canonical_smiles": "N[C@]1(C(=O)O)C[C@H](C(=O)O)N(CCc2ccccc2)C1",
"molfile": "\n RDKit 2D\n\n 20 21 0 0 1 0 0 0 0 0999 V2000\n 5.1042 -5.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4042 -6.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7042 -5.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8917 -6.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9167 -6.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1000 -4.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4125 -6.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4000 -6.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5000 -5.4292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5792 -4.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4125 -6.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6167 -4.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9292 -6.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8750 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8667 -7.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3417 -8.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3792 -8.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3792 -8.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3417 -8.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8542 -9.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 5 1 0\n 3 1 1 0\n 4 3 1 0\n 5 1 1 0\n 1 6 1 1\n 4 7 1 6\n 8 2 1 0\n 1 9 1 6\n 10 6 2 0\n 11 7 2 0\n 12 6 1 0\n 13 7 1 0\n 14 8 1 0\n 15 14 1 0\n 16 15 2 0\n 17 15 1 0\n 18 17 2 0\n 19 16 1 0\n 20 18 1 0\n 2 4 1 0\n 19 20 2 0\nM END\n\n> <chembl_id>\nCHEMBL292553\n\n> <chembl_pref_name>\nNone\n\n",
"standard_inchi": "InChI=1S/C14H18N2O4/c15-14(13(19)20)8-11(12(17)18)16(9-14)7-6-10-4-2-1-3-5-10/h1-5,11H,6-9,15H2,(H,17,18)(H,19,20)/t11-,14-/m1/s1",
"standard_inchi_key": "IMJOFZFQWDCAMA-BXUZGUMPSA-N"
}
},
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},
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},
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},
"oral": {
"0": false
},
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"0": false
},
"polymer_flag": {
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},
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"0": null
},
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},
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},
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},
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},
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},
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"0": null
},
"usan_substem": {
"0": null
},
"usan_year": {
"0": null
},
"withdrawn_flag": {
"0": false
}
} | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
null | null | null | 7 | null | null | null | null | {
"atc_classifications": {
"0": []
},
"availability_type": {
"0": -1
},
"biotherapeutic": {
"0": null
},
"black_box_warning": {
"0": 0
},
"chebi_par_id": {
"0": null
},
"chirality": {
"0": -1
},
"cross_references": {
"0": []
},
"dosed_ingredient": {
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},
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},
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},
"helm_notation": {
"0": null
},
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"0": null
},
"inorganic_flag": {
"0": -1
},
"max_phase": {
"0": null
},
"molecule_chembl_id": {
"0": "CHEMBL453714"
},
"molecule_hierarchy": {
"0": {
"active_chembl_id": "CHEMBL453714",
"molecule_chembl_id": "CHEMBL453714",
"parent_chembl_id": "CHEMBL453714"
}
},
"molecule_properties": {
"0": {
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"cx_logd": "5.65",
"cx_logp": "8.57",
"cx_most_apka": "4.36",
"cx_most_bpka": null,
"full_molformula": "C39H35ClN2O5S2",
"full_mwt": "711.31",
"hba": 6,
"hba_lipinski": 7,
"hbd": 2,
"hbd_lipinski": 2,
"heavy_atoms": 49,
"molecular_species": "ACID",
"mw_freebase": "711.31",
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"np_likeness_score": "-0.83",
"num_lipinski_ro5_violations": 2,
"num_ro5_violations": 2,
"psa": "97.63",
"qed_weighted": "0.10",
"ro3_pass": "N",
"rtb": 15
}
},
"molecule_structures": {
"0": {
"canonical_smiles": "O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)CSc3ccccc3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1",
"molfile": "\n RDKit 2D\n\n 49 54 0 0 0 0 0 0 0 0999 V2000\n 15.2194 -13.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.2182 -14.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.9331 -15.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.9313 -13.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.6466 -13.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.6469 -14.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.4330 -14.8738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 17.9186 -14.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.4320 -13.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.6882 -15.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.1363 -16.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.4952 -15.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.7485 -16.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 19.5547 -16.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 20.1075 -16.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 19.8485 -15.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 19.0429 -15.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.3293 -16.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.7777 -16.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.0327 -17.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.8444 -17.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.3925 -17.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.8027 -12.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.3498 -12.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.7205 -11.3735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 17.2675 -10.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.6412 -9.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.1890 -9.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.3645 -9.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.9942 -10.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.4487 -10.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.7436 -14.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 19.1556 -13.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 19.9806 -13.4889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5048 -13.3835 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 15.9096 -8.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.2793 -7.8790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 15.0860 -8.6652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 20.3925 -12.7741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 20.8000 -12.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 21.1089 -13.1832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 19.6750 -12.3668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 20.3808 -11.3463 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 20.7854 -10.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 21.6091 -10.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 22.0137 -9.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 21.5932 -9.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 20.7640 -9.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 20.3633 -9.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9 23 1 0\n 10 11 1 0\n 23 24 1 0\n 24 25 1 0\n 10 12 1 0\n 25 26 1 0\n 2 3 1 0\n 26 27 2 0\n 12 13 2 0\n 27 28 1 0\n 3 6 2 0\n 28 29 2 0\n 13 14 1 0\n 29 30 1 0\n 1 2 2 0\n 30 31 2 0\n 31 26 1 0\n 14 15 2 0\n 8 32 1 0\n 5 4 2 0\n 32 33 1 0\n 15 16 1 0\n 33 34 1 0\n 6 7 1 0\n 1 35 1 0\n 16 17 2 0\n 17 12 1 0\n 7 8 1 0\n 36 37 1 0\n 36 38 2 0\n 29 36 1 0\n 11 18 2 0\n 34 39 1 0\n 8 9 2 0\n 39 40 1 0\n 18 19 1 0\n 39 41 2 0\n 9 5 1 0\n 39 42 2 0\n 19 20 2 0\n 43 40 1 0\n 4 1 1 0\n 43 44 1 0\n 20 21 1 0\n 44 45 2 0\n 7 10 1 0\n 45 46 1 0\n 21 22 2 0\n 46 47 2 0\n 22 11 1 0\n 47 48 1 0\n 5 6 1 0\n 48 49 2 0\n 49 44 1 0\nM END\n\n> <chembl_id>\nCHEMBL453714\n\n> <chembl_pref_name>\nNone\n\n",
"standard_inchi": "InChI=1S/C39H35ClN2O5S2/c40-31-18-21-36-35(26-31)34(23-25-47-32-19-16-30(17-20-32)39(43)44)37(22-24-41-49(45,46)27-48-33-14-8-3-9-15-33)42(36)38(28-10-4-1-5-11-28)29-12-6-2-7-13-29/h1-21,26,38,41H,22-25,27H2,(H,43,44)",
"standard_inchi_key": "JUMPZQXIDXLIHI-UHFFFAOYSA-N"
}
},
"molecule_synonyms": {
"0": []
},
"molecule_type": {
"0": "Small molecule"
},
"natural_product": {
"0": -1
},
"oral": {
"0": false
},
"parenteral": {
"0": false
},
"polymer_flag": {
"0": 0
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}
} | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
null | null | null | 8 | null | null | null | null | {
"atc_classifications": {
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},
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},
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"0": "CHEMBL338368"
},
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"0": {
"active_chembl_id": "CHEMBL1184192",
"molecule_chembl_id": "CHEMBL338368",
"parent_chembl_id": "CHEMBL1184192"
}
},
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"0": {
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"cx_logp": "4.00",
"cx_most_apka": null,
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"full_molformula": "C34H59IN2O6",
"full_mwt": "718.76",
"hba": 6,
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"heavy_atoms": 42,
"molecular_species": "NEUTRAL",
"mw_freebase": "591.85",
"mw_monoisotopic": "591.4368",
"np_likeness_score": "-0.16",
"num_lipinski_ro5_violations": 2,
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"psa": "78.18",
"qed_weighted": "0.09",
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"rtb": 23
}
},
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"canonical_smiles": "CCCCCCCCCCCCCCCCOCC1COC(COC(=O)N(Cc2cccc[n+]2CC)C(=O)OCC)C1.[I-]",
"molfile": "\n RDKit 2D\n\n 43 43 0 0 0 0 0 0 0 0999 V2000\n 13.0542 -3.2417 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4167 -2.3250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9000 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9750 -2.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4167 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9375 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4542 -2.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3792 -2.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2792 -1.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9000 -3.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9000 -1.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3917 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9375 -1.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6917 -1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3417 -2.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7917 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9750 -3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8625 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4917 -2.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4417 -1.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4542 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7917 -2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9375 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8417 -1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4542 -3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4917 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4917 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8000 1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2083 1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7417 0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1500 0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8917 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5417 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9417 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5917 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9917 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6417 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0417 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6917 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1000 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4542 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9750 -1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1583 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3 2 1 0\n 4 7 2 0\n 5 2 1 0\n 6 2 1 0\n 7 6 1 0\n 8 3 1 0\n 9 15 1 0\n 10 3 2 0\n 11 5 2 0\n 12 16 1 0\n 13 5 1 0\n 14 9 1 0\n 15 18 1 0\n 16 15 1 0\n 17 4 1 0\n 18 8 1 0\n 19 4 1 0\n 20 22 1 0\n 21 7 1 0\n 22 12 1 0\n 23 13 1 0\n 24 20 1 0\n 25 17 1 0\n 26 42 1 0\n 27 24 1 0\n 28 29 1 0\n 29 31 1 0\n 30 40 1 0\n 31 30 1 0\n 32 27 1 0\n 33 32 1 0\n 34 33 1 0\n 35 34 1 0\n 36 35 1 0\n 37 36 1 0\n 38 37 1 0\n 39 38 1 0\n 40 39 1 0\n 41 23 1 0\n 42 21 2 0\n 43 28 1 0\n 26 19 2 0\n 12 14 1 0\nM CHG 2 1 -1 4 1\nM END\n\n> <chembl_id>\nCHEMBL338368\n\n> <chembl_pref_name>\nNone\n\n",
"standard_inchi": "InChI=1S/C34H59N2O6.HI/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-21-24-39-27-30-25-32(41-28-30)29-42-34(38)36(33(37)40-6-3)26-31-22-19-20-23-35(31)5-2;/h19-20,22-23,30,32H,4-18,21,24-29H2,1-3H3;1H/q+1;/p-1",
"standard_inchi_key": "VBJYKMHHMOCBMC-UHFFFAOYSA-M"
}
},
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},
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}
} | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
null | null | null | 9 | null | null | null | null | {
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},
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}
},
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}
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"molfile": "\n RDKit 2D\n\n 37 40 0 0 0 0 0 0 0 0999 V2000\n 9.6493 -10.7861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1416 -9.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6339 -9.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6287 -9.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1210 -8.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6082 -7.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6133 -7.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1312 -8.1807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1312 -8.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6209 -7.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6260 -7.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1158 -6.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6106 -5.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6054 -5.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1055 -6.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1003 -4.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6002 -3.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0951 -2.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0951 -2.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5951 -3.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0952 -4.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5951 -3.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0031 -3.0214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0453 -3.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1773 -2.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3093 -3.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3093 -4.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1773 -4.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0453 -4.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0031 -4.6508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9433 -7.2383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9433 -7.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4433 -8.1043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4433 -6.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5772 -5.8723 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3093 -6.8723 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9433 -5.5063 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 8 1 0\n 3 4 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 10 15 2 0\n 10 11 1 0\n 11 12 2 0\n 12 13 1 0\n 13 14 2 0\n 14 15 1 0\n 14 16 1 0\n 16 21 2 0\n 16 17 1 0\n 17 18 2 0\n 18 19 1 0\n 19 20 2 0\n 20 21 1 0\n 20 22 1 0\n 22 30 1 0\n 22 23 2 0\n 23 24 1 0\n 24 29 2 0\n 24 25 1 0\n 25 26 2 0\n 26 27 1 0\n 27 28 2 0\n 28 29 1 0\n 29 30 1 0\n 31 32 1 0\n 32 33 2 0\n 32 34 1 0\n 34 35 1 0\n 34 36 1 0\n 34 37 1 0\nM END\n\n> <chembl_id>\nCHEMBL548732\n\n> <chembl_pref_name>\nNone\n\n",
"standard_inchi": "InChI=1S/C26H27N3O.C2HF3O2/c30-18-23-11-3-4-14-29(23)17-19-7-5-8-20(15-19)21-9-6-10-22(16-21)26-27-24-12-1-2-13-25(24)28-26;3-2(4,5)1(6)7/h1-2,5-10,12-13,15-16,23,30H,3-4,11,14,17-18H2,(H,27,28);(H,6,7)",
"standard_inchi_key": "XKNLNWQIHQDGQJ-UHFFFAOYSA-N"
}
},
"molecule_synonyms": {
"0": [
{
"molecule_synonym": "TCMDC-133835",
"syn_type": "OTHER",
"synonyms": "TCMDC-133835"
},
{
"molecule_synonym": "TCMDC-133835",
"syn_type": "RESEARCH_CODE",
"synonyms": "TCMDC-133835"
}
]
},
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"0": "Small molecule"
},
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},
"oral": {
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},
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"0": false
},
"polymer_flag": {
"0": 0
},
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},
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},
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"0": null
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"usan_year": {
"0": null
},
"withdrawn_flag": {
"0": false
}
} | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
null | null | null | 10 | null | null | null | null | {
"atc_classifications": {
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},
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"0": "CHEMBL247615"
},
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"molecule_chembl_id": "CHEMBL247615",
"parent_chembl_id": "CHEMBL247615"
}
},
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"molecular_species": "NEUTRAL",
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}
},
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"canonical_smiles": "Cc1cccc(C)c1CNC(=O)[C@H]1N(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)COC1(C)C",
"molfile": "\n RDKit 2D\n\n 46 50 0 0 1 0 0 0 0 0999 V2000\n -4.9274 -18.4522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2695 -18.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5928 -18.4780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8326 -17.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6574 -17.6727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3490 -19.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5186 -17.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2854 -19.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0077 -20.1734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5791 -20.2010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5950 -21.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8886 -21.4522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9064 -22.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2009 -22.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4776 -22.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4642 -21.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1704 -21.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6293 -22.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1574 -20.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8830 -18.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8839 -19.7137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1681 -18.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4540 -18.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1673 -17.6519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7391 -18.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0251 -18.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7382 -17.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0233 -17.2416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6882 -17.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4026 -17.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4039 -16.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6848 -16.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0267 -16.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0259 -19.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6898 -18.4799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4040 -18.8931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8270 -19.7242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8299 -18.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1154 -18.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1097 -20.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4020 -19.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6937 -20.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6917 -20.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4041 -21.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1096 -20.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1168 -17.6554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10 11 1 0\n 22 23 1 0\n 1 2 1 0\n 22 24 1 1\n 11 12 1 0\n 23 25 1 0\n 1 6 1 0\n 25 26 1 0\n 12 13 2 0\n 25 27 1 1\n 27 28 1 0\n 13 14 1 0\n 28 29 2 0\n 1 7 1 0\n 29 30 1 0\n 14 15 2 0\n 30 31 2 0\n 2 3 1 0\n 31 32 1 0\n 15 16 1 0\n 32 33 2 0\n 33 28 1 0\n 2 8 1 6\n 26 34 2 0\n 16 17 2 0\n 26 35 1 0\n 17 12 1 0\n 36 35 1 6\n 36 41 1 0\n 3 4 1 0\n 13 18 1 0\n 8 9 2 0\n 36 39 1 0\n 40 37 1 0\n 37 38 1 0\n 38 39 1 0\n 17 19 1 0\n 4 5 1 0\n 40 41 2 0\n 3 20 1 0\n 41 42 1 0\n 8 10 1 0\n 42 43 2 0\n 20 21 2 0\n 43 44 1 0\n 5 1 1 0\n 44 45 2 0\n 45 40 1 0\n 20 22 1 0\n 39 46 1 6\nM END\n\n> <chembl_id>\nCHEMBL247615\n\n> <chembl_pref_name>\nNone\n\n",
"standard_inchi": "InChI=1S/C36H43N3O7/c1-22-11-10-12-23(2)27(22)19-37-34(43)32-36(3,4)46-21-39(32)35(44)28(40)18-25(17-24-13-6-5-7-14-24)33(42)38-31-26-15-8-9-16-30(26)45-20-29(31)41/h5-16,25,28-29,31-32,40-41H,17-21H2,1-4H3,(H,37,43)(H,38,42)/t25-,28+,29-,31+,32-/m1/s1",
"standard_inchi_key": "CZOAKHMDOFGLRT-KHKYQDNNSA-N"
}
},
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"0": null
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"0": false
}
} | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
null | null | null | 11 | null | null | null | null | {
"atc_classifications": {
"0": []
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"molecule_chembl_id": {
"0": "CHEMBL458888"
},
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"molecule_chembl_id": "CHEMBL458888",
"parent_chembl_id": "CHEMBL458888"
}
},
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"psa": "116.17",
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}
},
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"0": {
"canonical_smiles": "Cc1cccc(OS(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C[C@H]2C=CCC2)C[C@@H](C)O)c1",
"molfile": "\n RDKit 2D\n\n 36 38 0 0 0 0 0 0 0 0999 V2000\n 1.2147 -1.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5002 -1.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4138 -2.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3932 -2.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8057 -2.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2536 -1.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6437 -1.3708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3581 -1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0726 -1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3581 -2.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0726 -3.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7871 -1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0726 -0.5458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5016 -1.3708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2160 -1.7833 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9250 -2.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8039 -2.4980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0681 -3.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7817 -4.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4972 -3.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4945 -3.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7803 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5016 -0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6340 -1.0721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9259 -3.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2091 -3.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2097 -4.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9251 -4.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6415 -4.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6374 -3.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3579 -4.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2160 -0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2160 0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9305 -0.5458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9292 -1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9291 -2.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 1 0\n 3 4 1 0\n 4 5 1 0\n 5 6 2 0\n 6 2 1 0\n 14 23 1 0\n 14 15 1 0\n 10 11 1 0\n 15 16 1 0\n 8 9 1 0\n 15 17 2 0\n 9 12 1 0\n 11 18 2 0\n 15 24 2 0\n 7 8 1 0\n 16 25 1 0\n 18 19 1 0\n 25 26 2 0\n 9 13 1 6\n 26 27 1 0\n 19 20 2 0\n 27 28 2 0\n 8 10 1 6\n 28 29 1 0\n 20 21 1 0\n 29 30 2 0\n 30 25 1 0\n 12 14 1 0\n 29 31 1 0\n 21 22 2 0\n 23 32 1 0\n 22 11 1 0\n 32 33 1 0\n 32 34 1 1\n 7 35 1 0\n 35 1 1 0\n 2 1 1 6\n 35 36 2 0\nM END\n\n> <chembl_id>\nCHEMBL458888\n\n> <chembl_pref_name>\nNone\n\n",
"standard_inchi": "InChI=1S/C27H36N2O6S/c1-20-9-8-14-24(15-20)35-36(33,34)29(18-21(2)30)19-26(31)25(16-22-10-4-3-5-11-22)28-27(32)17-23-12-6-7-13-23/h3-6,8-12,14-15,21,23,25-26,30-31H,7,13,16-19H2,1-2H3,(H,28,32)/t21-,23+,25+,26-/m1/s1",
"standard_inchi_key": "VALWXACZYJANHM-PLKPRKFZSA-N"
}
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"usan_year": {
"0": null
},
"withdrawn_flag": {
"0": false
}
} | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
null | null | null | 12 | null | null | null | null | {
"atc_classifications": {
"0": []
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}
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}
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"standard_inchi": "InChI=1S/C37H46N6O5S2/c1-24(2)33(42-36(46)43(3)20-29-22-49-35(40-29)27-14-15-27)34(45)39-28(16-25-10-6-4-7-11-25)18-32(44)31(17-26-12-8-5-9-13-26)41-37(47)48-21-30-19-38-23-50-30/h4-13,19,22-24,27-28,31-33,44H,14-18,20-21H2,1-3H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33?/m0/s1",
"standard_inchi_key": "SGKISNUYKPQMNU-BWGGSIGWSA-N"
}
},
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},
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}
} | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
null | null | null | 13 | null | null | null | null | {
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},
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},
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},
"molecule_chembl_id": {
"0": "CHEMBL526208"
},
"molecule_hierarchy": {
"0": {
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"molecule_chembl_id": "CHEMBL526208",
"parent_chembl_id": "CHEMBL586450"
}
},
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"0": {
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"cx_logd": "4.11",
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"full_molformula": "C28H27F6N3O3",
"full_mwt": "567.53",
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"heavy_atoms": 33,
"molecular_species": "NEUTRAL",
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"np_likeness_score": "-1.93",
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"num_ro5_violations": 1,
"psa": "35.58",
"qed_weighted": "0.57",
"ro3_pass": "N",
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}
},
"molecule_structures": {
"0": {
"canonical_smiles": "O=C(Nc1ccc(F)c(F)c1)c1ccc(CN2CCCN(Cc3cccc(F)c3)CC2)cc1.O=C(O)C(F)(F)F",
"molfile": "\n RDKit 2D\n\n 40 42 0 0 0 0 0 0 0 0999 V2000\n 10.3122 -11.7264 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3100 -11.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7511 -12.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7489 -12.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3101 -11.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8690 -11.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4302 -10.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9941 -9.3039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9941 -9.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3627 -8.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5776 -7.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4808 -7.1048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4764 -6.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6081 -5.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7413 -6.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8731 -5.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8628 -4.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7296 -4.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6067 -4.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9924 -4.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9836 -3.1291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1308 -4.6367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2604 -4.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2545 -3.1392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3841 -2.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5196 -3.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6513 -2.6531 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5255 -4.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6609 -4.6570 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3959 -4.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3903 -7.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6189 -8.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8667 -10.9559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2853 -8.1376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2853 -8.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7853 -9.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7853 -7.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9193 -6.7715 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6513 -7.7715 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2853 -6.4055 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 33 2 0\n 2 3 1 0\n 3 4 2 0\n 4 5 1 0\n 5 6 2 0\n 6 7 1 0\n 7 8 1 0\n 8 32 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 14 19 2 0\n 14 15 1 0\n 15 16 2 0\n 16 17 1 0\n 17 18 2 0\n 18 19 1 0\n 17 20 1 0\n 20 21 2 0\n 20 22 1 0\n 22 23 1 0\n 23 30 2 0\n 23 24 1 0\n 24 25 2 0\n 25 26 1 0\n 26 27 1 0\n 26 28 2 0\n 28 29 1 0\n 28 30 1 0\n 12 31 1 0\n 31 32 1 0\n 6 33 1 0\n 34 35 1 0\n 35 36 2 0\n 35 37 1 0\n 37 38 1 0\n 37 39 1 0\n 37 40 1 0\nM END\n\n> <chembl_id>\nCHEMBL526208\n\n> <chembl_pref_name>\nNone\n\n",
"standard_inchi": "InChI=1S/C26H26F3N3O.C2HF3O2/c27-22-4-1-3-20(15-22)18-32-12-2-11-31(13-14-32)17-19-5-7-21(8-6-19)26(33)30-23-9-10-24(28)25(29)16-23;3-2(4,5)1(6)7/h1,3-10,15-16H,2,11-14,17-18H2,(H,30,33);(H,6,7)",
"standard_inchi_key": "IFVPHSQOEXLZMF-UHFFFAOYSA-N"
}
},
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"0": [
{
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"syn_type": "OTHER",
"synonyms": "TCMDC-136389"
},
{
"molecule_synonym": "TCMDC-136389",
"syn_type": "RESEARCH_CODE",
"synonyms": "TCMDC-136389"
}
]
},
"molecule_type": {
"0": "Small molecule"
},
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"0": -1
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"oral": {
"0": false
},
"parenteral": {
"0": false
},
"polymer_flag": {
"0": 0
},
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"0": null
},
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},
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"usan_year": {
"0": null
},
"withdrawn_flag": {
"0": false
}
} | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
null | null | null | 14 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
null | null | null | 15 | null | null | null | null | {
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}
},
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"canonical_smiles": "CCOC(=O)[C@H]1CC2(CCN(C(=O)[C@@H](CCCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21.Cl",
"molfile": "\n RDKit 2D\n\n 39 41 0 0 0 0 0 0 0 0999 V2000\n 6.8711 3.9432 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0431 1.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0431 -1.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8896 4.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3591 -0.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9416 3.6027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3441 7.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3591 0.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8629 0.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8755 6.4119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5235 -2.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3566 6.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1370 8.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4530 2.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5101 1.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4809 2.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4746 3.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0742 4.5749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1038 8.7443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7003 -2.7752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5620 9.1802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4662 -3.6688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6535 -1.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6535 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3044 7.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1862 11.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7714 8.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3214 8.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8968 7.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7192 9.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0151 -5.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1318 12.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7050 11.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9911 -0.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9911 0.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7762 -5.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1694 12.9407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5963 13.8683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1151 14.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3 5 1 0\n 4 6 1 0\n 2 8 1 0\n 5 8 2 0\n 2 9 1 0\n 3 9 1 0\n 7 10 1 0\n 3 11 1 6\n 4 12 1 0\n 12 10 1 6\n 7 13 1 0\n 2 14 1 0\n 2 15 1 0\n 6 16 1 0\n 15 16 1 0\n 6 17 1 0\n 14 17 1 0\n 4 18 2 0\n 7 19 2 0\n 11 20 2 0\n 13 21 1 0\n 11 22 1 0\n 5 23 1 0\n 8 24 1 0\n 12 25 1 0\n 25 27 1 0\n 13 28 1 0\n 13 29 1 0\n 26 30 1 0\n 27 30 1 0\n 22 31 1 0\n 26 32 2 0\n 26 33 1 0\n 23 34 2 0\n 24 35 2 0\n 34 35 1 0\n 31 36 1 0\n 33 37 2 0\n 32 38 1 0\n 37 39 1 0\n 38 39 2 0\nM END\n\n> <chembl_id>\nCHEMBL545465\n\n> <chembl_pref_name>\nNone\n\n",
"standard_inchi": "InChI=1S/C31H41N3O4.ClH/c1-4-38-28(36)24-21-31(25-15-9-8-14-23(24)25)17-19-34(20-18-31)27(35)26(33-29(37)30(2,3)32)16-10-13-22-11-6-5-7-12-22;/h5-9,11-12,14-15,24,26H,4,10,13,16-21,32H2,1-3H3,(H,33,37);1H/t24-,26+;/m0./s1",
"standard_inchi_key": "FPIOYEYSIUPGHM-ZFGDHOEWSA-N"
}
},
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"0": []
},
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},
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"0": -1
},
"oral": {
"0": false
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},
"polymer_flag": {
"0": 0
},
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"usan_substem": {
"0": null
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"usan_year": {
"0": null
},
"withdrawn_flag": {
"0": false
}
} | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
null | null | null | 16 | null | null | null | null | {
"atc_classifications": {
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"0": -1
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"biotherapeutic": {
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"black_box_warning": {
"0": 0
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},
"molecule_chembl_id": {
"0": "CHEMBL520566"
},
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"molecule_chembl_id": "CHEMBL520566",
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}
},
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"0": {
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"standard_inchi": "InChI=1S/C15H18O3/c1-10-5-13(12-3-4-17-9-12)8-15(6-10)7-11(2)14(16)18-15/h3-4,8-11H,5-7H2,1-2H3/t10-,11+,15+/m1/s1",
"standard_inchi_key": "YDUFVPKWFQXSAZ-ZETOZRRWSA-N"
}
},
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"0": []
},
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},
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},
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"0": false
},
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},
"polymer_flag": {
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},
"pref_name": {
"0": "CAPRARIOLIDE A"
},
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},
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},
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},
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},
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"0": null
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"usan_year": {
"0": null
},
"withdrawn_flag": {
"0": false
}
} | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
null | null | null | 17 | null | null | null | null | {
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},
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}
},
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"np_likeness_score": "-0.85",
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}
},
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"0": {
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"molfile": "\n RDKit 2D\n\n 31 34 0 0 0 0 0 0 0 0999 V2000\n 7.3542 -3.1042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8292 -3.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8542 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1000 -2.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6417 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6167 -3.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4000 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0708 -3.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3292 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3375 -3.4917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6167 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5625 -4.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1542 -2.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3625 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5250 -3.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4333 -1.0042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7708 -3.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5792 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4125 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0667 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3250 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3625 -2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8042 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8417 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6667 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6375 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1167 -2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8917 -1.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3000 -2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0667 -2.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0542 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 1 1 0\n 4 7 1 0\n 5 3 1 0\n 6 2 1 0\n 7 9 2 0\n 8 10 1 0\n 9 13 1 0\n 10 14 2 0\n 11 3 2 0\n 12 2 2 0\n 13 18 1 0\n 14 9 1 0\n 15 1 1 0\n 16 7 1 0\n 17 8 1 0\n 18 19 1 0\n 19 23 2 0\n 20 28 1 0\n 21 6 1 0\n 22 5 1 0\n 23 26 1 0\n 24 25 2 0\n 25 20 1 0\n 26 20 2 0\n 27 15 1 0\n 28 29 1 0\n 29 27 1 0\n 30 22 2 0\n 31 21 2 0\n 5 6 2 0\n 31 30 1 0\n 24 19 1 0\n 4 8 2 0\nM END\n\n> <chembl_id>\nCHEMBL174954\n\n> <chembl_pref_name>\nNone\n\n",
"standard_inchi": "InChI=1S/C22H21N5O4/c23-19-18(12-25-22(24)26-19)31-13-14-6-8-15(9-7-14)30-11-3-10-27-20(28)16-4-1-2-5-17(16)21(27)29/h1-2,4-9,12H,3,10-11,13H2,(H4,23,24,25,26)",
"standard_inchi_key": "MNVXWWRJCBELHM-UHFFFAOYSA-N"
}
},
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},
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"0": null
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"0": null
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"0": null
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"usan_year": {
"0": null
},
"withdrawn_flag": {
"0": false
}
} | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
null | null | null | 18 | null | null | null | null | {
"atc_classifications": {
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"0": "CHEMBL1189709"
},
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},
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"full_molformula": "C23H24N2O3",
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}
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"standard_inchi": "InChI=1S/C23H24N2O3/c1-2-27-17-21-24-13-14-25(21)16-20-15-23(22(26)28-20,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-14,20H,2,15-17H2,1H3",
"standard_inchi_key": "UWLSLUHSYQCSDE-UHFFFAOYSA-N"
}
},
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},
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"0": null
},
"withdrawn_flag": {
"0": false
}
} | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
null | null | null | 19 | null | null | null | null | {
"atc_classifications": {
"0": []
},
"availability_type": {
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"biotherapeutic": {
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},
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},
"molecule_chembl_id": {
"0": "CHEMBL360193"
},
"molecule_hierarchy": {
"0": {
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"molecule_chembl_id": "CHEMBL360193",
"parent_chembl_id": "CHEMBL360193"
}
},
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}
},
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"standard_inchi": "InChI=1S/C30H35N5O4/c1-20-17-21(24-7-5-6-8-25(24)31-20)18-39-23-11-9-22(10-12-23)30(26(36)32-28(38)33-27(30)37)35-15-13-34(14-16-35)19-29(2,3)4/h5-12,17H,13-16,18-19H2,1-4H3,(H2,32,33,36,37,38)",
"standard_inchi_key": "ZWTFDOKRWKJVER-UHFFFAOYSA-N"
}
},
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},
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},
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},
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},
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},
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},
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},
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},
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},
"usan_substem": {
"0": null
},
"usan_year": {
"0": null
},
"withdrawn_flag": {
"0": false
}
} | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
null | null | null | 20 | null | null | null | null | {
"atc_classifications": {
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},
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},
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"molecule_chembl_id": "CHEMBL1095792",
"parent_chembl_id": "CHEMBL1095792"
}
},
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"full_molformula": "C15H14ClN5S2",
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}
},
"molecule_structures": {
"0": {
"canonical_smiles": "CC(C)c1csc(-c2nnc(S)n2/N=C/c2ccccc2Cl)n1",
"molfile": "\n RDKit 2D\n\n 23 25 0 0 0 0 0 0 0 0999 V2000\n -2.2211 -12.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6871 -11.4432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4811 -11.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5072 -12.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7272 -12.7817 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1299 -11.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9781 -10.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9123 -11.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3952 -12.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8442 -12.7686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0972 -12.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1776 -11.6115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9793 -11.4359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6173 -12.8409 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2533 -13.4854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0780 -13.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4861 -14.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3118 -14.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7199 -14.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3034 -15.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4744 -15.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0701 -14.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2454 -14.9059 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 9 10 1 0\n 11 12 2 0\n 12 13 1 0\n 13 9 2 0\n 10 11 1 0\n 11 14 1 0\n 1 2 2 0\n 10 15 1 0\n 3 4 2 0\n 15 16 2 0\n 4 5 1 0\n 16 17 1 0\n 5 1 1 0\n 17 18 2 0\n 2 3 1 0\n 18 19 1 0\n 3 6 1 0\n 19 20 2 0\n 6 7 1 0\n 20 21 1 0\n 6 8 1 0\n 21 22 2 0\n 22 17 1 0\n 1 9 1 0\n 22 23 1 0\nM END\n\n> <chembl_id>\nCHEMBL1095792\n\n> <chembl_pref_name>\nNone\n\n",
"standard_inchi": "InChI=1S/C15H14ClN5S2/c1-9(2)12-8-23-14(18-12)13-19-20-15(22)21(13)17-7-10-5-3-4-6-11(10)16/h3-9H,1-2H3,(H,20,22)/b17-7+",
"standard_inchi_key": "JMNAARGDAXLBRB-REZTVBANSA-N"
}
},
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"0": []
},
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"0": "Small molecule"
},
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"0": -1
},
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"0": false
},
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"0": false
},
"polymer_flag": {
"0": 0
},
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"0": null
},
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},
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},
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"0": false
},
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},
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},
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},
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"0": null
},
"usan_year": {
"0": null
},
"withdrawn_flag": {
"0": false
}
} | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
null | null | null | 21 | null | null | null | null | {
"atc_classifications": {
"0": []
},
"availability_type": {
"0": -1
},
"biotherapeutic": {
"0": null
},
"black_box_warning": {
"0": 0
},
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"0": null
},
"chirality": {
"0": -1
},
"cross_references": {
"0": []
},
"dosed_ingredient": {
"0": false
},
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"0": null
},
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"0": -1
},
"helm_notation": {
"0": null
},
"indication_class": {
"0": null
},
"inorganic_flag": {
"0": -1
},
"max_phase": {
"0": null
},
"molecule_chembl_id": {
"0": "CHEMBL228185"
},
"molecule_hierarchy": {
"0": {
"active_chembl_id": "CHEMBL228185",
"molecule_chembl_id": "CHEMBL228185",
"parent_chembl_id": "CHEMBL228185"
}
},
"molecule_properties": {
"0": {
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"aromatic_rings": 2,
"cx_logd": "1.77",
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"cx_most_apka": "8.91",
"cx_most_bpka": null,
"full_molformula": "C23H24O11",
"full_mwt": "476.43",
"hba": 11,
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"hbd": 6,
"hbd_lipinski": 6,
"heavy_atoms": 34,
"molecular_species": "NEUTRAL",
"mw_freebase": "476.43",
"mw_monoisotopic": "476.1319",
"np_likeness_score": "1.69",
"num_lipinski_ro5_violations": 2,
"num_ro5_violations": 2,
"psa": "175.37",
"qed_weighted": "0.20",
"ro3_pass": "N",
"rtb": 5
}
},
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"0": {
"canonical_smiles": "O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@H]2OC[C@H](c3ccc(O)c(O)c3)O[C@@H]2[C@@H](O)[C@@H]1O",
"molfile": "\n RDKit 2D\n\n 36 39 0 0 1 0 0 0 0 0999 V2000\n -1.2890 -3.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2901 -4.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5753 -4.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1411 -4.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1383 -3.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5771 -3.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0035 -3.1376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0049 -4.7892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8512 -3.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5672 -3.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2801 -3.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9961 -3.5355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2770 -2.3007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7091 -3.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4251 -3.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4261 -4.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1380 -4.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1357 -3.1128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8522 -3.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8497 -4.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5569 -4.7609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2711 -4.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2737 -3.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5620 -3.1157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1404 -5.5897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7122 -4.7684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9837 -4.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9768 -5.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6886 -6.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4059 -5.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4070 -4.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6946 -4.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1218 -4.3579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1191 -6.0137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8458 -2.7000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8417 -5.1708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 16 17 1 0\n 17 20 1 0\n 19 18 1 0\n 19 20 1 0\n 5 9 1 0\n 4 5 1 0\n 9 10 2 0\n 2 3 1 0\n 10 11 1 0\n 5 6 2 0\n 19 24 1 0\n 20 21 1 0\n 21 22 1 0\n 22 23 1 0\n 23 24 1 0\n 11 12 1 0\n 17 25 1 1\n 6 1 1 0\n 16 26 1 6\n 11 13 2 0\n 22 27 1 6\n 1 2 2 0\n 27 28 2 0\n 12 14 1 0\n 28 29 1 0\n 1 7 1 0\n 29 30 2 0\n 15 14 1 1\n 30 31 1 0\n 15 16 1 0\n 31 32 2 0\n 32 27 1 0\n 3 4 2 0\n 31 33 1 0\n 2 8 1 0\n 30 34 1 0\n 19 35 1 6\n 15 18 1 0\n 20 36 1 1\nM END\n\n> <chembl_id>\nCHEMBL228185\n\n> <chembl_pref_name>\nPLANTASIOSIDE\n\n",
"standard_inchi": "InChI=1S/C23H24O11/c24-13-4-1-11(7-15(13)26)2-6-19(28)31-10-18-20(29)21(30)22-23(34-18)32-9-17(33-22)12-3-5-14(25)16(27)8-12/h1-8,17-18,20-27,29-30H,9-10H2/b6-2+/t17-,18-,20-,21+,22-,23-/m1/s1",
"standard_inchi_key": "PAPHRQZMDUSBBD-CILOSVJESA-N"
}
},
"molecule_synonyms": {
"0": [
{
"molecule_synonym": "Plantasioside",
"syn_type": "OTHER",
"synonyms": "Plantasioside"
}
]
},
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"0": "Small molecule"
},
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"0": -1
},
"oral": {
"0": false
},
"parenteral": {
"0": false
},
"polymer_flag": {
"0": 0
},
"pref_name": {
"0": "PLANTASIOSIDE"
},
"prodrug": {
"0": -1
},
"structure_type": {
"0": "MOL"
},
"therapeutic_flag": {
"0": false
},
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"0": false
},
"usan_stem": {
"0": null
},
"usan_stem_definition": {
"0": null
},
"usan_substem": {
"0": null
},
"usan_year": {
"0": null
},
"withdrawn_flag": {
"0": false
}
} | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
null | null | null | 22 | null | null | null | null | {
"atc_classifications": {
"0": []
},
"availability_type": {
"0": -1
},
"biotherapeutic": {
"0": null
},
"black_box_warning": {
"0": 0
},
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"0": null
},
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"0": -1
},
"cross_references": {
"0": []
},
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},
"inorganic_flag": {
"0": -1
},
"max_phase": {
"0": null
},
"molecule_chembl_id": {
"0": "CHEMBL204909"
},
"molecule_hierarchy": {
"0": {
"active_chembl_id": "CHEMBL204909",
"molecule_chembl_id": "CHEMBL204909",
"parent_chembl_id": "CHEMBL204909"
}
},
"molecule_properties": {
"0": {
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"cx_logd": "2.55",
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"full_molformula": "C26H28N4O4",
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"psa": "96.02",
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}
},
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"0": {
"canonical_smiles": "COc1cc2c(cc1OCCCCNC(=O)c1cc3ccccc3[nH]1)N=C[C@@H]1CCCN1C2=O",
"molfile": "\n RDKit 2D\n\n 35 39 0 0 1 0 0 0 0 0999 V2000\n 4.0211 -9.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0231 -8.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7390 -8.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7282 -9.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3102 -8.0307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3133 -7.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4477 -8.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4448 -9.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0950 -9.8093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1046 -7.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9091 -9.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2732 -8.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9214 -8.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5318 -7.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2609 -7.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1010 -8.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9259 -7.1299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3041 -9.6780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8756 -9.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4480 -9.5785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6952 -9.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7788 -8.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5751 -8.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9784 -7.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8044 -7.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2212 -8.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8122 -8.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9919 -8.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9823 -9.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2663 -9.2518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9882 -10.4829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4466 -9.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1627 -9.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5916 -9.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8542 -9.6971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7 8 1 0\n 8 4 2 0\n 10 17 2 0\n 8 9 1 0\n 1 18 1 0\n 4 1 1 0\n 7 10 1 0\n 9 11 2 0\n 20 21 1 0\n 21 22 2 0\n 22 23 1 0\n 28 20 1 0\n 10 13 1 0\n 12 11 1 0\n 12 13 1 0\n 2 5 1 0\n 2 3 1 0\n 5 6 1 0\n 23 28 2 0\n 23 24 1 0\n 24 25 2 0\n 25 26 1 0\n 26 27 2 0\n 27 28 1 0\n 3 7 2 0\n 21 29 1 0\n 29 31 2 0\n 1 2 2 0\n 29 30 1 0\n 13 14 1 0\n 14 15 1 0\n 30 32 1 0\n 15 16 1 0\n 32 33 1 0\n 33 19 1 0\n 16 12 1 0\n 19 34 1 0\n 34 18 1 0\n 12 35 1 6\nM END\n\n> <chembl_id>\nCHEMBL204909\n\n> <chembl_pref_name>\nNone\n\n",
"standard_inchi": "InChI=1S/C26H28N4O4/c1-33-23-14-19-21(28-16-18-8-6-11-30(18)26(19)32)15-24(23)34-12-5-4-10-27-25(31)22-13-17-7-2-3-9-20(17)29-22/h2-3,7,9,13-16,18,29H,4-6,8,10-12H2,1H3,(H,27,31)/t18-/m0/s1",
"standard_inchi_key": "BQFHQEUKXWUMSR-SFHVURJKSA-N"
}
},
"molecule_synonyms": {
"0": []
},
"molecule_type": {
"0": "Small molecule"
},
"natural_product": {
"0": -1
},
"oral": {
"0": false
},
"parenteral": {
"0": false
},
"polymer_flag": {
"0": 0
},
"pref_name": {
"0": null
},
"prodrug": {
"0": -1
},
"structure_type": {
"0": "MOL"
},
"therapeutic_flag": {
"0": false
},
"topical": {
"0": false
},
"usan_stem": {
"0": null
},
"usan_stem_definition": {
"0": null
},
"usan_substem": {
"0": null
},
"usan_year": {
"0": null
},
"withdrawn_flag": {
"0": false
}
} | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
null | null | null | 23 | null | null | null | null | {
"atc_classifications": {
"0": []
},
"availability_type": {
"0": -1
},
"biotherapeutic": {
"0": null
},
"black_box_warning": {
"0": 0
},
"chebi_par_id": {
"0": null
},
"chirality": {
"0": -1
},
"cross_references": {
"0": []
},
"dosed_ingredient": {
"0": false
},
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},
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"0": -1
},
"helm_notation": {
"0": null
},
"indication_class": {
"0": null
},
"inorganic_flag": {
"0": -1
},
"max_phase": {
"0": null
},
"molecule_chembl_id": {
"0": "CHEMBL243395"
},
"molecule_hierarchy": {
"0": {
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"molecule_chembl_id": "CHEMBL243395",
"parent_chembl_id": "CHEMBL243395"
}
},
"molecule_properties": {
"0": {
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"cx_logd": "1.04",
"cx_logp": "-0.99",
"cx_most_apka": "2.06",
"cx_most_bpka": null,
"full_molformula": "C14H19N2O3",
"full_mwt": "263.32",
"hba": 3,
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"hbd": 0,
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"heavy_atoms": 19,
"molecular_species": "ACID",
"mw_freebase": "263.32",
"mw_monoisotopic": "263.1396",
"np_likeness_score": "0.76",
"num_lipinski_ro5_violations": 0,
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"psa": "58.44",
"qed_weighted": "0.61",
"ro3_pass": "Y",
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}
},
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"0": {
"canonical_smiles": "COc1ccc(C2=[N+]([O-])C(C)(C)C(C)(C)N2[O])cc1",
"molfile": "\n RDKit 2D\n\n 19 20 0 0 0 0 0 0 0 0999 V2000\n 5.1231 -5.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1219 -6.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8389 -7.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5531 -6.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5500 -5.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8369 -5.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8347 -4.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4980 -4.0993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2427 -3.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4183 -3.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1638 -4.1036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2835 -4.3539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3801 -4.3636 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0\n 4.5934 -3.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0665 -3.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4133 -2.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2376 -2.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8397 -7.8893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1263 -8.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10 11 1 0\n 11 7 1 0\n 6 7 1 0\n 5 6 2 0\n 8 12 1 0\n 6 1 1 0\n 11 13 1 0\n 7 8 2 0\n 10 14 1 0\n 1 2 2 0\n 3 4 2 0\n 9 15 1 0\n 4 5 1 0\n 10 16 1 0\n 2 3 1 0\n 9 17 1 0\n 8 9 1 0\n 3 18 1 0\n 9 10 1 0\n 18 19 1 0\nM CHG 2 8 1 12 -1\nM RAD 1 13 2\nM END\n\n> <chembl_id>\nCHEMBL243395\n\n> <chembl_pref_name>\nNone\n\n",
"standard_inchi": "InChI=1S/C14H19N2O3/c1-13(2)14(3,4)16(18)12(15(13)17)10-6-8-11(19-5)9-7-10/h6-9H,1-5H3",
"standard_inchi_key": "PXWZCDXZWZLUMO-UHFFFAOYSA-N"
}
},
"molecule_synonyms": {
"0": []
},
"molecule_type": {
"0": "Small molecule"
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null | null | null | 24 | null | null | null | null | {
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null | null | null | 25 | null | null | null | null | {
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null | null | null | 26 | null | null | null | null | {
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null | null | null | 27 | null | null | null | null | {
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"standard_inchi": "InChI=1S/C22H23N2O2/c1-17-14-23(2)24(15-17)16-20-13-22(21(25)26-20,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,14-15,20H,13,16H2,1-2H3/q+1",
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}
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"0": null
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"0": false
}
} | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
null | null | null | 28 | null | null | null | null | {
"atc_classifications": {
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}
},
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"standard_inchi": "InChI=1S/C20H26FN3O2S2/c1-20(2,3)16-8-5-14(6-9-16)12-22-19(27)23-13-15-7-10-17(11-18(15)21)24-28(4,25)26/h5-11,24H,12-13H2,1-4H3,(H2,22,23,27)",
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}
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} | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
null | null | null | 29 | null | null | null | null | {
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}
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"molfile": "\n RDKit 2D\n\n 58 60 0 0 1 0 0 0 0 0999 V2000\n 5.2542 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9750 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5417 0.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9667 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8375 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7000 -4.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6875 -0.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2542 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9875 -4.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5542 -4.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8375 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8417 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2667 -4.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1167 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5417 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7000 -3.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4167 -4.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6875 0.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4125 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2542 -0.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2667 -4.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8417 -3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1292 -4.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1167 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5542 -4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2542 0.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1292 -4.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1250 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2667 -5.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8417 -4.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1292 -3.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5542 -1.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5542 -5.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2667 -1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4042 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1250 -1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4042 -1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2667 -3.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1167 2.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8417 -5.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4042 0.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9792 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9792 -5.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2667 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8917 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9875 -5.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5542 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9750 2.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4167 -5.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2750 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6917 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8375 -1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4042 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6917 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9792 -3.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6917 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0625 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2750 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 1 1 0\n 4 2 1 0\n 5 3 1 0\n 6 9 1 0\n 7 4 1 0\n 8 1 1 0\n 9 13 1 0\n 10 12 1 0\n 11 15 1 0\n 12 22 1 0\n 13 10 1 0\n 14 5 1 0\n 15 8 1 0\n 6 16 1 6\n 17 6 1 0\n 18 2 2 0\n 19 16 1 0\n 20 4 2 0\n 21 25 1 0\n 22 28 1 0\n 23 17 1 0\n 24 14 1 0\n 25 30 1 0\n 26 1 1 0\n 27 12 2 0\n 28 36 1 0\n 29 33 1 0\n 30 23 1 0\n 31 19 2 0\n 32 47 1 0\n 33 40 1 0\n 34 32 2 0\n 35 24 1 0\n 36 37 1 0\n 37 35 1 0\n 13 38 1 6\n 11 39 1 1\n 40 30 1 0\n 14 41 1 6\n 42 21 1 0\n 29 43 1 6\n 44 7 1 0\n 45 7 1 0\n 9 46 1 6\n 47 22 1 0\n 8 48 1 1\n 49 17 1 0\n 50 19 1 0\n 35 51 1 6\n 52 36 1 0\n 53 39 1 0\n 54 41 1 0\n 55 42 1 0\n 56 45 1 0\n 57 44 1 0\n 58 56 1 0\n 11 5 1 0\n 57 58 1 0\n 21 29 1 0\nM END\n\n> <chembl_id>\nCHEMBL68298\n\n> <chembl_pref_name>\nNone\n\n",
"standard_inchi": "InChI=1S/C45H77NO12/c1-11-15-34(37(50)26-36(49)31(6)41(57-32(7)47)29(4)23-33-16-17-35(48)38(25-33)54-8)21-27(2)20-28(3)22-39(55-9)42-40(56-10)24-30(5)45(53,58-42)43(51)44(52)46-18-13-12-14-19-46/h11,27-31,33-36,38-42,48-49,53H,1,12-26H2,2-10H3/t27?,28-,29?,30+,31+,33?,34?,35+,36-,38?,39-,40-,41+,42?,45?/m0/s1",
"standard_inchi_key": "QIDAGQRCTVKGPF-PRIANOLLSA-N"
}
},
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"0": null
},
"withdrawn_flag": {
"0": false
}
} | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
null | null | null | 30 | null | null | null | null | {
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"molfile": "\n RDKit 2D\n\n 36 41 0 0 0 0 0 0 0 0999 V2000\n 10.0554 -10.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8638 -11.5461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7636 -12.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5761 -13.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4890 -12.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5975 -11.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5120 -11.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6191 -10.3367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5358 -9.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.6434 -8.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8343 -8.3381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9413 -7.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1338 -6.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2157 -7.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4081 -6.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5093 -5.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4274 -5.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2443 -5.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6992 -4.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7004 -3.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7474 -3.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1579 -4.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7493 -5.3060 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1579 -4.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5659 -5.3088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6081 -4.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7401 -5.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8721 -4.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8721 -3.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7401 -3.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7401 -2.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6081 -3.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5659 -3.6794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9186 -8.7399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8110 -9.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7849 -11.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 36 1 0\n 2 3 1 0\n 3 4 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 1 0\n 8 35 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 11 12 1 0\n 12 13 1 0\n 13 18 2 0\n 13 14 1 0\n 14 15 2 0\n 15 16 1 0\n 16 17 2 0\n 17 18 1 0\n 16 19 1 0\n 19 23 1 0\n 19 20 2 0\n 20 21 1 0\n 21 22 2 0\n 22 23 1 0\n 22 24 1 0\n 24 33 1 0\n 24 25 2 0\n 25 26 1 0\n 26 32 2 0\n 26 27 1 0\n 27 28 2 0\n 28 29 1 0\n 29 30 2 0\n 30 31 1 0\n 30 32 1 0\n 32 33 1 0\n 11 34 1 0\n 34 35 1 0\n 6 36 1 0\nM END\n\n> <chembl_id>\nCHEMBL588867\n\n> <chembl_pref_name>\nNone\n\n",
"standard_inchi": "InChI=1S/C30H37N5S/c1-22-5-3-7-26-29(22)32-30(31-26)28-13-12-27(36-28)25-10-8-23(9-11-25)20-34-15-17-35(18-16-34)21-24-6-4-14-33(2)19-24/h3,5,7-13,24H,4,6,14-21H2,1-2H3,(H,31,32)",
"standard_inchi_key": "IVMKRAYVVSIQNQ-UHFFFAOYSA-N"
}
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"0": null
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"usan_year": {
"0": null
},
"withdrawn_flag": {
"0": false
}
} | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
null | null | null | 31 | null | null | null | null | {
"atc_classifications": {
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"molecule_chembl_id": {
"0": "CHEMBL507144"
},
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"0": {
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"molecule_chembl_id": "CHEMBL507144",
"parent_chembl_id": "CHEMBL507144"
}
},
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"molecular_species": "BASE",
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"np_likeness_score": "-0.59",
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"psa": "138.35",
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"ro3_pass": "N",
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}
},
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"standard_inchi": "InChI=1S/C35H36N8O/c1-20(2)38-32(36)25-11-15-28-30(17-25)42-34(40-28)23-7-5-22(6-8-23)19-44-27-13-9-24(10-14-27)35-41-29-16-12-26(18-31(29)43-35)33(37)39-21(3)4/h5-18,20-21H,19H2,1-4H3,(H2,36,38)(H2,37,39)(H,40,42)(H,41,43)",
"standard_inchi_key": "GLABFQVUQCMKSE-UHFFFAOYSA-N"
}
},
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"0": null
},
"withdrawn_flag": {
"0": false
}
} | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
null | null | null | 32 | null | null | null | null | {
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}
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0 0 0 0 0 0 0\n -0.9250 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4708 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5542 2.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 16.8500 -3.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0542 -1.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2708 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8917 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9792 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0333 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6000 1.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6917 1.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4792 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1792 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6000 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6917 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1792 -3.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8917 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8917 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 13 1 0\n 7 4 1 6\n 5 31 2 0\n 6 3 1 0\n 7 1 1 0\n 8 15 1 0\n 9 19 1 0\n 10 6 1 0\n 11 14 1 0\n 12 32 1 0\n 21 13 1 6\n 18 14 1 6\n 23 15 1 1\n 16 4 1 0\n 17 12 1 0\n 18 8 1 0\n 29 19 1 1\n 18 20 1 0\n 21 9 1 0\n 22 5 2 0\n 23 2 1 0\n 24 51 2 3\n 25 52 2 3\n 26 17 1 6\n 27 10 1 0\n 28 26 1 0\n 29 11 1 0\n 30 20 1 0\n 31 57 1 0\n 32 16 1 1\n 33 59 1 0\n 34 24 1 0\n 35 25 1 0\n 36 2 2 0\n 6 37 1 1\n 38 3 2 0\n 39 4 2 0\n 40 8 2 0\n 41 9 2 0\n 42 12 2 0\n 43 11 2 0\n 26 44 1 0\n 21 45 1 0\n 46 27 2 0\n 47 28 2 0\n 48 30 2 0\n 49 33 2 0\n 29 50 1 0\n 51 90 1 0\n 52 89 1 0\n 53 25 1 0\n 54 24 1 0\n 55 28 1 0\n 56 1 1 0\n 57 68 2 0\n 58 30 1 0\n 59 50 1 0\n 60 37 1 0\n 61 33 1 0\n 62 44 1 0\n 63 74 2 0\n 64 75 2 0\n 65 45 1 0\n 66 88 1 0\n 67 77 2 0\n 68 78 1 0\n 69 62 1 0\n 70 60 1 0\n 71 62 2 0\n 72 60 2 0\n 73 70 2 0\n 74 71 1 0\n 75 72 1 0\n 76 69 2 0\n 77 66 1 0\n 78 66 2 0\n 7 79 1 0\n 80 10 1 0\n 81 27 1 0\n 82 64 1 0\n 83 63 1 0\n 84 56 1 0\n 85 81 1 0\n 23 86 1 0\n 32 87 1 0\n 88 85 1 0\n 89 93 1 0\n 90 94 1 0\n 91 65 2 0\n 92 65 1 0\n 93 86 1 0\n 94 87 1 0\n 95 91 1 0\n 96 92 2 0\n 97 96 1 0\n 84 79 1 0\n 76 63 1 0\n 97 95 2 0\n 73 64 1 0\n 67 57 1 0\nM CHG 2 5 1 22 -1\nM END\n\n> <chembl_id>\nCHEMBL405440\n\n> <chembl_pref_name>\nNone\n\n",
"standard_inchi": "InChI=1S/C64H86N20O13/c1-83(54(89)15-5-11-37-16-22-41(23-17-37)81-82-72)51(35-40-20-26-43(86)27-21-40)61(96)80-48(34-38-9-3-2-4-10-38)58(93)75-45(28-29-52(65)87)57(92)79-49(36-53(66)88)59(94)77-46(13-7-31-74-64(70)71)62(97)84-32-8-14-50(84)60(95)76-44(12-6-30-73-63(68)69)56(91)78-47(55(67)90)33-39-18-24-42(85)25-19-39/h2-4,9-10,16-27,44-51,85-86H,5-8,11-15,28-36H2,1H3,(H2,65,87)(H2,66,88)(H2,67,90)(H,75,93)(H,76,95)(H,77,94)(H,78,91)(H,79,92)(H,80,96)(H4,68,69,73)(H4,70,71,74)/t44-,45-,46-,47-,48-,49-,50-,51-/m0/s1",
"standard_inchi_key": "MUBQYMJRLHHJFY-HTSIWFDASA-N"
}
},
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},
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"0": "Small molecule"
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"polymer_flag": {
"0": 0
},
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"0": null
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},
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"0": null
},
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"0": null
},
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"0": false
}
} | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
null | null | null | 33 | null | null | null | null | {
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},
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"0": null
},
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},
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"0": null
},
"molecule_chembl_id": {
"0": "CHEMBL39266"
},
"molecule_hierarchy": {
"0": {
"active_chembl_id": "CHEMBL39266",
"molecule_chembl_id": "CHEMBL39266",
"parent_chembl_id": "CHEMBL39266"
}
},
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"full_molformula": "C15H14ClNO2S",
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"heavy_atoms": 20,
"molecular_species": "BASE",
"mw_freebase": "307.80",
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"np_likeness_score": "0.59",
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"num_ro5_violations": 0,
"psa": "52.49",
"qed_weighted": "0.65",
"ro3_pass": "N",
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}
},
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"0": {
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"standard_inchi": "InChI=1S/C15H14ClNO2S/c16-14-5-9-13(20-14)6-17-10-2-1-7-3-11(18)12(19)4-8(7)15(9)10/h3-5,10,15,17-19H,1-2,6H2/t10-,15+/m0/s1",
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}
},
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},
"polymer_flag": {
"0": 0
},
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},
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"0": "MOL"
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"0": null
},
"usan_substem": {
"0": null
},
"usan_year": {
"0": null
},
"withdrawn_flag": {
"0": false
}
} | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
null | null | null | 34 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
null | null | null | 35 | null | null | null | null | {
"atc_classifications": {
"0": []
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},
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},
"molecule_chembl_id": {
"0": "CHEMBL137174"
},
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"0": {
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"molecule_chembl_id": "CHEMBL137174",
"parent_chembl_id": "CHEMBL137174"
}
},
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"full_molformula": "C38H63NO4",
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}
},
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"0": {
"canonical_smiles": "C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12",
"molfile": "\n RDKit 2D\n\n 47 51 0 0 0 0 0 0 0 0999 V2000\n 11.4806 -1.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4806 -2.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1936 -2.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1936 -1.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9143 -1.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9160 -2.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6299 -2.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.3543 -2.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6310 -1.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.3504 -1.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.3426 -0.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6265 -0.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.0620 -0.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.0594 -1.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.7707 -1.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.4876 -1.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.7759 -0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.4921 -0.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.1051 0.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.7722 0.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.9505 0.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6004 -3.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7720 -3.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9054 -0.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.3454 -0.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.0563 0.4086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 17.1763 -0.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9054 -3.3181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6239 -2.0672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 15.0563 -2.0672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.7748 -0.8271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 15.4014 1.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.6605 2.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5929 1.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.1797 -1.6353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 17.8879 -0.3967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7672 -2.9092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 17.8948 -2.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.8983 -2.8679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.6135 -3.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.6170 -4.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 19.3321 -4.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 19.3356 -5.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 20.0508 -5.7421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 20.0542 -6.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 20.7693 -6.9746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 19.3426 -6.9807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10 14 1 0\n 13 11 1 0\n 11 12 1 0\n 13 14 1 0\n 13 17 1 0\n 14 15 1 0\n 15 16 1 0\n 16 18 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 1 0\n 20 21 1 0\n 21 17 1 0\n 3 22 1 0\n 3 23 1 0\n 5 24 1 1\n 10 25 1 1\n 13 26 1 1\n 18 27 1 1\n 6 28 1 6\n 9 29 1 6\n 14 30 1 6\n 17 31 1 6\n 21 32 1 6\n 32 33 1 0\n 32 34 2 0\n 27 35 1 0\n 1 2 1 0\n 27 36 2 0\n 1 4 1 0\n 2 37 1 1\n 2 3 1 0\n 35 38 1 0\n 3 6 1 0\n 38 39 1 0\n 5 4 1 0\n 39 40 1 0\n 5 6 1 0\n 40 41 1 0\n 5 9 1 0\n 41 42 1 0\n 6 7 1 0\n 42 43 1 0\n 7 8 1 0\n 43 44 1 0\n 8 10 1 0\n 44 45 1 0\n 9 10 1 0\n 45 46 1 0\n 9 12 1 0\n 45 47 2 0\nM END\n\n> <chembl_id>\nCHEMBL137174\n\n> <chembl_pref_name>\nNone\n\n",
"standard_inchi": "InChI=1S/C38H63NO4/c1-25(2)26-16-21-38(33(43)39-24-12-10-8-9-11-13-31(41)42)23-22-36(6)27(32(26)38)14-15-29-35(5)19-18-30(40)34(3,4)28(35)17-20-37(29,36)7/h26-30,32,40H,1,8-24H2,2-7H3,(H,39,43)(H,41,42)/t26-,27+,28-,29+,30-,32+,35-,36+,37+,38-/m0/s1",
"standard_inchi_key": "BBBZHWUAVJQHOG-HFQKFOCCSA-N"
}
},
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"0": []
},
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"0": "Small molecule"
},
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"0": -1
},
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"0": false
},
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},
"polymer_flag": {
"0": 0
},
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},
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},
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},
"usan_substem": {
"0": null
},
"usan_year": {
"0": null
},
"withdrawn_flag": {
"0": false
}
} | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
null | null | null | 36 | null | null | null | null | {
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},
"cross_references": {
"0": []
},
"dosed_ingredient": {
"0": false
},
"first_approval": {
"0": null
},
"first_in_class": {
"0": -1
},
"helm_notation": {
"0": null
},
"indication_class": {
"0": null
},
"inorganic_flag": {
"0": -1
},
"max_phase": {
"0": null
},
"molecule_chembl_id": {
"0": "CHEMBL128637"
},
"molecule_hierarchy": {
"0": {
"active_chembl_id": "CHEMBL128637",
"molecule_chembl_id": "CHEMBL128637",
"parent_chembl_id": "CHEMBL128637"
}
},
"molecule_properties": {
"0": {
"alogp": "1.56",
"aromatic_rings": 2,
"cx_logd": "0.87",
"cx_logp": "0.98",
"cx_most_apka": null,
"cx_most_bpka": "6.85",
"full_molformula": "C15H19N3O2",
"full_mwt": "273.34",
"hba": 3,
"hba_lipinski": 5,
"hbd": 1,
"hbd_lipinski": 1,
"heavy_atoms": 20,
"molecular_species": "NEUTRAL",
"mw_freebase": "273.34",
"mw_monoisotopic": "273.1477",
"np_likeness_score": "-1.27",
"num_lipinski_ro5_violations": 0,
"num_ro5_violations": 0,
"psa": "48.57",
"qed_weighted": "0.90",
"ro3_pass": "Y",
"rtb": 2
}
},
"molecule_structures": {
"0": {
"canonical_smiles": "COc1ccc2[nH]c(C(=O)N3CCN(C)CC3)cc2c1",
"molfile": "\n RDKit 2D\n\n 20 22 0 0 0 0 0 0 0 0999 V2000\n 1.5917 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1042 -3.6667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4167 -3.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1042 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8292 -2.2917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3250 -2.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3250 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6542 -0.8625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8292 -3.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3875 -2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6542 -2.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4167 -1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3875 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8292 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0667 -1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1083 -2.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1083 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8208 -2.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0750 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5333 -2.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 1 1 0\n 4 1 2 0\n 5 3 1 0\n 6 4 1 0\n 7 2 1 0\n 8 14 1 0\n 9 3 2 0\n 10 6 2 0\n 11 5 1 0\n 12 5 1 0\n 13 7 2 0\n 14 12 1 0\n 15 11 1 0\n 16 10 1 0\n 17 13 1 0\n 18 16 1 0\n 19 8 1 0\n 20 18 1 0\n 7 6 1 0\n 8 15 1 0\n 17 16 2 0\nM END\n\n> <chembl_id>\nCHEMBL128637\n\n> <chembl_pref_name>\nNone\n\n",
"standard_inchi": "InChI=1S/C15H19N3O2/c1-17-5-7-18(8-6-17)15(19)14-10-11-9-12(20-2)3-4-13(11)16-14/h3-4,9-10,16H,5-8H2,1-2H3",
"standard_inchi_key": "XXGZKMDGSBPVBI-UHFFFAOYSA-N"
}
},
"molecule_synonyms": {
"0": []
},
"molecule_type": {
"0": "Small molecule"
},
"natural_product": {
"0": -1
},
"oral": {
"0": false
},
"parenteral": {
"0": false
},
"polymer_flag": {
"0": 0
},
"pref_name": {
"0": null
},
"prodrug": {
"0": -1
},
"structure_type": {
"0": "MOL"
},
"therapeutic_flag": {
"0": false
},
"topical": {
"0": false
},
"usan_stem": {
"0": null
},
"usan_stem_definition": {
"0": null
},
"usan_substem": {
"0": null
},
"usan_year": {
"0": null
},
"withdrawn_flag": {
"0": false
}
} | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
null | null | null | 37 | null | null | null | null | {
"atc_classifications": {
"0": []
},
"availability_type": {
"0": -1
},
"biotherapeutic": {
"0": null
},
"black_box_warning": {
"0": 0
},
"chebi_par_id": {
"0": null
},
"chirality": {
"0": -1
},
"cross_references": {
"0": []
},
"dosed_ingredient": {
"0": false
},
"first_approval": {
"0": null
},
"first_in_class": {
"0": -1
},
"helm_notation": {
"0": null
},
"indication_class": {
"0": null
},
"inorganic_flag": {
"0": -1
},
"max_phase": {
"0": null
},
"molecule_chembl_id": {
"0": "CHEMBL310280"
},
"molecule_hierarchy": {
"0": {
"active_chembl_id": "CHEMBL310280",
"molecule_chembl_id": "CHEMBL310280",
"parent_chembl_id": "CHEMBL310280"
}
},
"molecule_properties": {
"0": {
"alogp": "-0.65",
"aromatic_rings": 1,
"cx_logd": "-1.51",
"cx_logp": "-1.43",
"cx_most_apka": "8.04",
"cx_most_bpka": null,
"full_molformula": "C8H12N2O5S3",
"full_mwt": "312.39",
"hba": 7,
"hba_lipinski": 7,
"hbd": 3,
"hbd_lipinski": 4,
"heavy_atoms": 18,
"molecular_species": "NEUTRAL",
"mw_freebase": "312.39",
"mw_monoisotopic": "311.9908",
"np_likeness_score": "-0.58",
"num_lipinski_ro5_violations": 0,
"num_ro5_violations": 0,
"psa": "126.56",
"qed_weighted": "0.68",
"ro3_pass": "N",
"rtb": 3
}
},
"molecule_structures": {
"0": {
"canonical_smiles": "NS(=O)(=O)c1cc2c(s1)S(=O)(=O)C(CCO)CN2",
"molfile": "\n RDKit 2D\n\n 18 19 0 0 0 0 0 0 0 0999 V2000\n 1.9917 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2667 -1.9750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7875 -1.8042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2667 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0917 -1.1292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9917 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7792 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5542 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2667 -0.3167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6625 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9917 -2.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0917 -1.9542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0917 -0.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5542 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9167 -1.1292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1583 -1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5875 -1.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8708 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 1 1 0\n 4 3 1 0\n 5 4 1 0\n 6 1 2 0\n 7 6 1 0\n 8 2 1 0\n 9 6 1 0\n 10 2 2 0\n 11 2 2 0\n 12 5 2 0\n 13 5 2 0\n 14 9 1 0\n 15 5 1 0\n 16 8 1 0\n 17 18 1 0\n 18 16 1 0\n 4 7 2 0\n 8 14 1 0\nM END\n\n> <chembl_id>\nCHEMBL310280\n\n> <chembl_pref_name>\nNone\n\n",
"standard_inchi": "InChI=1S/C8H12N2O5S3/c9-18(14,15)7-3-6-8(16-7)17(12,13)5(1-2-11)4-10-6/h3,5,10-11H,1-2,4H2,(H2,9,14,15)",
"standard_inchi_key": "SWJFJILZVWPRQR-UHFFFAOYSA-N"
}
},
"molecule_synonyms": {
"0": []
},
"molecule_type": {
"0": "Small molecule"
},
"natural_product": {
"0": -1
},
"oral": {
"0": false
},
"parenteral": {
"0": false
},
"polymer_flag": {
"0": 0
},
"pref_name": {
"0": null
},
"prodrug": {
"0": -1
},
"structure_type": {
"0": "MOL"
},
"therapeutic_flag": {
"0": false
},
"topical": {
"0": false
},
"usan_stem": {
"0": null
},
"usan_stem_definition": {
"0": null
},
"usan_substem": {
"0": null
},
"usan_year": {
"0": null
},
"withdrawn_flag": {
"0": false
}
} | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
End of preview.
YAML Metadata
Warning:
empty or missing yaml metadata in repo card
(https://huggingface.co/docs/hub/datasets-cards)
Definición de campos
- uci_id: UniChEM identifier.
- chembl_id: ChEMBL identifier.
- molecule_type: Type of molecule (Small molecule, Protein, Antibody, Oligosaccharide, Oligonucleotide, Cell, Unknown).⁶
- alogp: Calculated ALogP. Ghose-Crippen-Viswanadhan octanol-water partition coefficient (ALogP).¹ ²
- aromatic_rings: number of aromatic rings. Aromatic rings are common structural components of polymers.
- cx_logd: The calculated octanol/water distribution coefficient at pH7.4 using ChemAxon v17.29.0.³
- cx_logp: The calculated octanol/water partition coefficient using ChemAxon v17.29.0.³
- cx_most_apka: The most acidic pKa calculated using ChemAxon v17.29.0.³
- cx_most_bpka: The most basic pKa calculated using ChemAxon v17.29.0.³
- full_molformula: Molecular formula for the full compound (including any salt).⁴
- full_mwt: Molecular weight of the full compound including any salts.⁴
- hba: Number hydrogen bond acceptors.⁴
- hba_lipinski: Number of hydrogen bond acceptors calculated according to Lipinski's original rules (i.e., N + O count)).⁴
- hbd: Number hydrogen bond donors.⁴
- hbd_lipinski: Number of hydrogen bond donors calculated according to Lipinski's original rules (i.e., NH + OH count).⁴
- heavy_atoms: Number of heavy (non-hydrogen) atoms.⁴
- molecular_species: Indicates whether the compound is an acid/base/neutral.⁵
- mw_freebase: Molecular weight of parent compound.⁴
- mw_monoisotopic: Monoisotopic parent molecular weight.⁴
- num_lipinski_ro5_violations: Number of violations of Lipinski's rule of five using HBA_LIPINSKI and HBD_LIPINSKI counts.⁵
- num_ro5_violations: Number of violations of Lipinski's rule-of-five, using HBA and HBD definitions.⁵
- psa: Polar surface area.⁴
- qed_weighted: Weighted quantitative estimate of drug likeness (as defined by Bickerton et al., Nature Chem 2012).⁴
- ro3_pass: Indicates whether the compound passes the rule-of-three (mw < 300, logP < 3 etc).⁵
- rtb: Number rotatable bonds.⁴
- canonical_smiles: Canonical smiles, with no stereochemistry information. Generated using pipeline pilot.⁵
- standard_inchi: IUPAC standard InChI for the compound.⁵
- standard_inchi_key: IUPAC standard InChI key for the compound.⁵
- natural_product: Indicates whether the compound is natural product-derived (currently curated only for drugs).⁶
- inorganic_flag: Indicates whether the molecule is inorganic (i.e., containing only metal atoms and <2 carbon atoms).⁶
- therapeutic_flag: Indicates that a drug has a therapeutic application (as opposed to e.g., an imaging agent, additive etc).⁶
- biotherapeutic: A single related resource. Can be either a URI or set of nested resource data.⁶
- polymer_flag: Indicates whether a molecule is a small molecule polymer (e.g., polistyrex).⁶
- prodrug: Indicates that the molecule is a pro-drug (see molecule hierarchy for active component, where known).⁶
- kegg_id: KEGG identifier.
- formula: Molecular formula for the full compound.
- exact_mass: Mass of the compound (from KEGG).
- mol_weight: mass of a molecule of a substance, based on 12 as the atomic weight of carbon-12.⁸
- atom: An ATOM entry represents KEGG Atom Type .¹⁰
- bond: A BOND entry is defined as a pair of ATOM entries that form a chemical bond in a molecule, corresponding to many named bonds in organic chemistry and biochemistry. ¹⁰
- chebi_id: ChEBI identifier.
- definition: A simple definition of this compound.
- mass: Returns the average mass. The relative masses are calculated from tables of relative atomic masses (atomic weights) published by IUPAC. (from CheBI).⁷
- mol: ChEBI stores the two-dimensional or three-dimensional structural diagrams as connection tables in MDL molfile format.⁷
- smiles: The simplified molecular-input line-entry system (SMILES) is a specification in the form of a line notation for describing the structure of chemical species using short ASCII strings.
- inchi: The International Chemical Identifier (InChI) is a textual identifier for chemical substances, designed to provide a standard way to encode molecular information and to facilitate the search for such information in databases and on the web.
- inchi_key: The InChIKey, sometimes referred to as a hashed InChI, is a fixed length (27 character) condensed digital representation of the InChI that is not human-understandable.
- cas_id: CAS Registry Number. A CAS Registry Number is a unique and unambiguous identifier for a specific substance that allows clear communication and, with the help of CAS scientists, links together all available data and research about that substance.
- substance: Full substance name as recognized by CFSAN (FDA). ⁹
- regs: Code of Federal Regulations associated numbers of this compound (FDA). ⁹
- syns: Synonyms of the compound (FDA).
- used_for: The physical or technical effect(s) the substance has in or on food; see 21 CFR 170.3(o) for definitions. (FDA). ⁹
¹ http://chemgps.bmc.uu.se/help/dragonx/GhoseCrippenViswanadhanAlogP.html
² http://www.talete.mi.it/help/dproperties_help/index.html?molecular_properties.htm
³ http://chembl.blogspot.com/2020/03/chembl-26-released.html
⁴ https://micha-protocol.org/glossary/index
⁵ https://www.ebi.ac.uk/chembl/api/data/drug/schema
⁶ https://www.ebi.ac.uk/chembl/api/data/molecule/schema
⁷ http://libchebi.github.io/libChEBI%20API.pdf
⁸ https://www.britannica.com/science/molecular-weight
¹⁰ https://bmcsystbiol.biomedcentral.com/articles/10.1186/1752-0509-7-S6-S2
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