{"molecule_id": "Mol_02833", "chemical_properties": {"Canonical Smiles": "CC1=CCC(CC1)C(O)(C)C", "InChI": "InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3", "InChIKey": "WUOACPNHFRMFPN-UHFFFAOYSA-N", "Formula": "C<sub>10</sub>H<sub>18</sub>O", "HBA": 1, "HBD": 1, "MW": 154.25, "Rotatable Bonds": 1, "TPSA": 20.23, "LogP": 2.5, "Number Rings": 1, "Number Aromatic Rings": 0, "Heavy Atom Count": 11, "Formal Charge": 0, "Fraction CSP3": 0.8, "Exact Mass": 154.14, "Number of Lipinski Rule Violations": 0}, "chemical_general": {"family": "Cupressaceae, Lamiaceae, Labiatae, Euphorbiaceae, Burseraceae, Poaceae, Asteraceae-Compositae, Capparaceae, Cyperaceae, Verbenaceae, Apiaceae", "kingdom": "Plantae"}, "classes": [{"class": "Terpenoid", "subclasses": ["Monoterpene"]}], "species_info": [{"species_id": 265, "species_name": "Thymus broussonetii", "family_name": "Lamiaceae", "kingdom_name": "Plantae", "ncbi_taxonomy_id": 751869}, {"species_id": 387, "species_name": "Petroselinum crispum", "family_name": "Apiaceae", "kingdom_name": "Plantae", "ncbi_taxonomy_id": 4043}, {"species_id": 445, "species_name": "Cupressus arizonica", "family_name": "Cupressaceae", "kingdom_name": "Plantae", "ncbi_taxonomy_id": 49011}, {"species_id": 450, "species_name": "Chrysanthemum viscidehirtum", "family_name": "Asteraceae-Compositae", "kingdom_name": "Plantae", "ncbi_taxonomy_id": 13422}, {"species_id": 696, "species_name": "Commiphora quadricincta", "family_name": "Burseraceae", "kingdom_name": "Plantae", "ncbi_taxonomy_id": 2248429}, {"species_id": 705, "species_name": "Gynandropsis gynandra", "family_name": "Capparaceae", "kingdom_name": "Plantae", "ncbi_taxonomy_id": 190802}, {"species_id": 610, "species_name": "Tarchonanthus camphoratus", "family_name": "Asteraceae-Compositae", "kingdom_name": "Plantae", "ncbi_taxonomy_id": 41650}, {"species_id": 747, "species_name": "Ocimum kilimandscharicum", "family_name": "Lamiaceae", "kingdom_name": "Plantae", "ncbi_taxonomy_id": 1224218}, {"species_id": 748, "species_name": "Ocimum kenyense", "family_name": "Lamiaceae", "kingdom_name": "Plantae", "ncbi_taxonomy_id": 39173}, {"species_id": 749, "species_name": "Plectranthus marrubioides", "family_name": "Lamiaceae", "kingdom_name": "Plantae", "ncbi_taxonomy_id": 204214}, {"species_id": 875, "species_name": "Lippia javanica", "family_name": "Verbenaceae", "kingdom_name": "Plantae", "ncbi_taxonomy_id": 925357}, {"species_id": 1030, "species_name": "Croton zambesicus", "family_name": "Euphorbiaceae", "kingdom_name": "Plantae", "ncbi_taxonomy_id": 323089}, {"species_id": 1765, "species_name": "Cymbopogon schoenanthus", "family_name": "Poaceae", "kingdom_name": "Plantae", "ncbi_taxonomy_id": null}, {"species_id": 911, "species_name": "Cyperus rotundus", "family_name": "Cyperaceae", "kingdom_name": "Plantae", "ncbi_taxonomy_id": 512623}, {"species_id": 1869, "species_name": "Teucrium scorodonia L. subsp. baeticum", "family_name": "Labiatae", "kingdom_name": "Plantae", "ncbi_taxonomy_id": null}, {"species_id": 1870, "species_name": "Teucrium polium subsp. polium", "family_name": "Labiatae", "kingdom_name": "Plantae", "ncbi_taxonomy_id": null}, {"species_id": 1810, "species_name": "Mentha pulegium", "family_name": "Labiatae", "kingdom_name": "Plantae", "ncbi_taxonomy_id": null}, {"species_id": 1814, "species_name": "Teucrium leucocladum", "family_name": "Labiatae", "kingdom_name": "Plantae", "ncbi_taxonomy_id": null}], "synonyms": ["terpineol", "alpha-TERPINEOL", "98-55-5", "2-(4-methylcyclohex-3-en-1-yl)propan-2-ol", "p-Menth-1-en-8-ol", "dl-alpha-Terpineol", "1-p-Menthen-8-ol", "Terpenol", "Terpineol 350", "1-Menthene-8-ol", "Terpineol schlechthin", "CARVOMENTHENOL", "Terpilenol, alpha-", "FEMA No. 3045", "FEMA Number 3045", "alpha-Terpineol (natural)", "1-Methyl-4-isopropyl-1-cyclohexen-8-ol", "2-(4-Methyl-3-cyclohexenyl)-2-propanol", "alpha,alpha,4-Trimethyl-3-cyclohexene-1-methanol", "ALFA-TERPINEOL", "alpha-Terpinenol", "CCRIS 3204", 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their synergism with amphotericin B and fluconazol", "link": "10.1016/j.phymed.2010.03.020"}, {"title": "Blend effects in the toxicity of the essential oil constituents of Ocimum kilimandscharicum and Ocimum kenyense (Labiateae) on two post-harvest insect pests.", "link": "10.1016/S0031-9422(01)00067-X"}, {"title": "Chemical analysis and biological activities of the essential oil of Teucrium leucocladum Boiss. (Lamiaceae)", "link": "10.1016/j.bse.2003.12.009"}, {"title": "Chemical and genetic differentiation of two Mediterranean subspecies of Teucrium scorodonia L.", "link": "10.1016/j.phytochem.2011.09.002"}, {"title": "Chemical and genetic diversity of two Mediterranean subspecies of Teucrium polium L.", "link": "10.1016/j.phytochem.2012.05.019"}, {"title": "Chemical composition and antimicrobial activity of essential oils of Cupressus arizonica Greene", "link": "10.1016/j.bse.2007.05.009"}, {"title": "Chemical composition, antiproliferative, antioxidant and antibacterial activities of essential oils from aromatic plants growing in Sudan", "link": "10.1016/j.apjtm.2016.06.009"}, {"title": "Gynandropsis gynandra essential oil and its constituents as tick (Rhipicephalus appendiculatus) repellents", "link": "10.1016/S0031-9422(98)00507-X"}, {"title": "Influence of in vitro growth conditions in the production of defence compounds in Mentha pulegium L.", "link": "10.1016/j.phytol.2014.03.007"}, {"title": "Repellency of essential oils of some Kenyan plants against Anopheles gambiae", "link": "10.1016/j.phytochem.2004.08.035"}, {"title": "Seasonal variation in the essential oil composition of Commiphora quadricincta and its effect on the maturation of immature adults of the desert locust, Schistocerca gregaria", "link": "10.1016/S0031-9422(96)00559-6"}, {"title": "Volatile aroma constituents of parsley leaves", "link": "10.1016/S0031-9422(00)80682-2"}], "bioactivities": ["antibacterial", "molluscicidal"], "external_links": [{"name": "Pubchem", "value": 17100, "url": "https://pubchem.ncbi.nlm.nih.gov/compound/17100"}, {"name": "Cas", "value": "98-55-5", "url": "https://commonchemistry.cas.org/detail?cas_rn=98-55-5"}, {"name": "Gnps", "value": "CCMSLIB00006673948", "url": "https://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00006673948"}, {"name": "Kegg Ligand", "value": "C16772", "url": "https://www.kegg.jp/entry/C16772"}, {"name": "Chebi", "value": "22469", "url": "https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:22469"}, {"name": "Nmrshiftdb2", "value": "10016286", "url": "https://nmrshiftdb.nmr.uni-koeln.de/molecule/10016286"}, {"name": "Metabolights", "value": "MTBLC22469", "url": "https://www.ebi.ac.uk/metabolights/MTBLC22469"}, {"name": "Chembl", "value": "CHEMBL449810", "url": "https://www.ebi.ac.uk/chembl/compound_report_card/CHEMBL449810/"}, {"name": "Comptox", "value": "DTXSID5026625", "url": "https://comptox.epa.gov/dashboard/chemical/details/DTXSID5026625"}, {"name": "Drugbank", "value": "DB15956", "url": "https://go.drugbank.com/drugs/DB15956"}], "scaffolds": [{"image_name": "molecule_7539.svg", "smiles": "C1=CCCCC1", "level": 0, "mol_weight": 82.15}], "cpril_id": 67125, "epharmalib_results": [{"pharmacophore": "CmeR", "UniProt ID": "Q7B8P6", "Entry Name": "Q7B8P6_CAMJU", "Species": "Campylobacter jejuni", "#Pharmacophore Points": 3, "tversky_score": "0.943"}, {"pharmacophore": "CmeR", "UniProt ID": "Q7B8P6", "Entry Name": "Q7B8P6_CAMJU", "Species": "Campylobacter jejuni", "#Pharmacophore Points": 3, "tversky_score": "0.943"}, {"pharmacophore": "Sex hormone-binding globulin", "UniProt ID": "P04278", "Entry Name": "SHBG_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 3, "tversky_score": "0.9345"}, {"pharmacophore": "Sex hormone-binding globulin", "UniProt ID": "P04278", "Entry Name": "SHBG_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 3, "tversky_score": "0.9345"}, {"pharmacophore": "Sex hormone-binding globulin", "UniProt ID": "P04278", "Entry Name": "SHBG_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 3, "tversky_score": "0.9343"}, {"pharmacophore": "Sex hormone-binding globulin", "UniProt ID": "P04278", "Entry Name": "SHBG_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 3, "tversky_score": "0.9343"}, {"pharmacophore": "17-beta-hydroxysteroid dehydrogenase type 1", "UniProt ID": "P14061", "Entry Name": "DHB1_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 3, "tversky_score": "0.9299"}, {"pharmacophore": "17-beta-hydroxysteroid dehydrogenase type 1", "UniProt ID": "P14061", "Entry Name": "DHB1_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 3, "tversky_score": "0.9299"}, {"pharmacophore": "Aldo-keto reductase family 1 member D1", "UniProt ID": "P51857", "Entry Name": "AK1D1_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 3, "tversky_score": "0.9199"}, {"pharmacophore": "Aldo-keto reductase family 1 member D1", "UniProt ID": "P51857", "Entry Name": "AK1D1_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 3, "tversky_score": "0.9199"}, {"pharmacophore": "Aldo-keto reductase family 1 member D1", "UniProt ID": "P51857", "Entry Name": "AK1D1_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 3, "tversky_score": "0.8955"}, {"pharmacophore": "Aldo-keto reductase family 1 member D1", "UniProt ID": "P51857", "Entry Name": "AK1D1_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 3, "tversky_score": "0.8955"}, {"pharmacophore": "Mycinamicin III 3''-O-methyltransferase", "UniProt ID": "Q49492", "Entry Name": "MYCF_MICGR", "Species": "Micromonospora griseorubida", "#Pharmacophore Points": 2, "tversky_score": "0.8941"}, {"pharmacophore": "Mycinamicin III 3''-O-methyltransferase", "UniProt ID": "Q49492", "Entry Name": "MYCF_MICGR", "Species": "Micromonospora griseorubida", "#Pharmacophore Points": 2, "tversky_score": "0.8941"}, {"pharmacophore": "Aromatase", "UniProt ID": "P11511", "Entry Name": "CP19A_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 3, "tversky_score": "0.8815"}, {"pharmacophore": "Aromatase", "UniProt ID": "P11511", "Entry Name": "CP19A_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 3, "tversky_score": "0.8815"}, {"pharmacophore": "Aldo-keto reductase family 1 member D1", "UniProt ID": "P51857", "Entry Name": "AK1D1_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 3, "tversky_score": 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{"pharmacophore": "Mycinamicin III 3''-O-methyltransferase", "UniProt ID": "Q49492", "Entry Name": "MYCF_MICGR", "Species": "Micromonospora griseorubida", "#Pharmacophore Points": 2, "tversky_score": "0.8648"}, {"pharmacophore": "Mycinamicin III 3''-O-methyltransferase", "UniProt ID": "Q49492", "Entry Name": "MYCF_MICGR", "Species": "Micromonospora griseorubida", "#Pharmacophore Points": 2, "tversky_score": "0.8648"}, {"pharmacophore": "Sulfotransferase 2B1", "UniProt ID": "O00204", "Entry Name": "ST2B1_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.8404"}, {"pharmacophore": "Sulfotransferase 2B1", "UniProt ID": "O00204", "Entry Name": "ST2B1_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.8404"}, {"pharmacophore": "Aldo-keto reductase family 1 member D1", "UniProt ID": "P51857", "Entry Name": "AK1D1_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 3, "tversky_score": "0.8102"}, {"pharmacophore": 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"CP21A_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 3, "tversky_score": "0.8005"}, {"pharmacophore": "Steroid 21-hydroxylase", "UniProt ID": "P08686", "Entry Name": "CP21A_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 3, "tversky_score": "0.8005"}, {"pharmacophore": "3-ketosteroid dehydrogenase", "UniProt ID": "Q9RA02", "Entry Name": "Q9RA02_RHOER", "Species": "Rhodococcus erythropolis", "#Pharmacophore Points": 2, "tversky_score": "0.7988"}, {"pharmacophore": "3-ketosteroid dehydrogenase", "UniProt ID": "Q9RA02", "Entry Name": "Q9RA02_RHOER", "Species": "Rhodococcus erythropolis", "#Pharmacophore Points": 2, "tversky_score": "0.7988"}, {"pharmacophore": "3-alpha-hydroxysteroid dehydrogenase", "UniProt ID": "P23457", "Entry Name": "DIDH_RAT", "Species": "Rattus norvegicus", "#Pharmacophore Points": 3, "tversky_score": "0.7986"}, {"pharmacophore": "3-alpha-hydroxysteroid dehydrogenase", "UniProt ID": "P23457", "Entry Name": "DIDH_RAT", "Species": "Rattus 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{"pharmacophore": "Lactoylglutathione lyase", "UniProt ID": "Q9CPU0", "Entry Name": "LGUL_MOUSE", "Species": "Mus musculus", "#Pharmacophore Points": 2, "tversky_score": "0.7882"}, {"pharmacophore": "Acetylcholinesterase", "UniProt ID": "P21836", "Entry Name": "ACES_MOUSE", "Species": "Mus musculus", "#Pharmacophore Points": 2, "tversky_score": "0.7865"}, {"pharmacophore": "Acetylcholinesterase", "UniProt ID": "P21836", "Entry Name": "ACES_MOUSE", "Species": "Mus musculus", "#Pharmacophore Points": 2, "tversky_score": "0.7865"}, {"pharmacophore": "Prostaglandin reductase 2", "UniProt ID": "Q8N8N7", "Entry Name": "PTGR2_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7847"}, {"pharmacophore": "Prostaglandin reductase 2", "UniProt ID": "Q8N8N7", "Entry Name": "PTGR2_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7847"}, {"pharmacophore": "Retinol dehydratase", "UniProt ID": "Q26490", "Entry Name": "Q26490_SPOFR", "Species": "Spodoptera frugiperda", "#Pharmacophore Points": 3, "tversky_score": "0.7844"}, {"pharmacophore": "Retinol dehydratase", "UniProt ID": "Q26490", "Entry Name": "Q26490_SPOFR", "Species": "Spodoptera frugiperda", "#Pharmacophore Points": 3, "tversky_score": "0.7844"}, {"pharmacophore": "Aldo-keto reductase family 1 member D1", "UniProt ID": "P51857", "Entry Name": "AK1D1_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7841"}, {"pharmacophore": "Aldo-keto reductase family 1 member D1", "UniProt ID": "P51857", "Entry Name": "AK1D1_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7841"}, {"pharmacophore": "Steroid Delta-isomerase", "UniProt ID": "P00947", "Entry Name": "SDIS_COMTE", "Species": "Comamonas testosteroni", "#Pharmacophore Points": 2, "tversky_score": "0.7795"}, {"pharmacophore": "Steroid Delta-isomerase", "UniProt ID": "P00947", "Entry Name": "SDIS_COMTE", "Species": "Comamonas testosteroni", "#Pharmacophore Points": 2, "tversky_score": "0.7795"}, {"pharmacophore": "Sex hormone-binding globulin", "UniProt ID": "P04278", "Entry Name": "SHBG_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 3, "tversky_score": "0.7782"}, {"pharmacophore": "Sex hormone-binding globulin", "UniProt ID": "P04278", "Entry Name": "SHBG_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 3, "tversky_score": "0.7782"}, {"pharmacophore": "Androgen receptor", "UniProt ID": "P10275", "Entry Name": "ANDR_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 3, "tversky_score": "0.7767"}, {"pharmacophore": "Androgen receptor", "UniProt ID": "P10275", "Entry Name": "ANDR_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 3, "tversky_score": "0.7767"}, {"pharmacophore": "Aldo-keto reductase family 1 member C2", "UniProt ID": "P52895", "Entry Name": "AK1C2_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.773"}, {"pharmacophore": "Aldo-keto reductase family 1 member C2", "UniProt ID": "P52895", "Entry Name": "AK1C2_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.773"}, {"pharmacophore": "Aldo-keto reductase family 1 member D1", "UniProt ID": "P51857", "Entry Name": "AK1D1_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7725"}, {"pharmacophore": "Aldo-keto reductase family 1 member D1", "UniProt ID": "P51857", "Entry Name": "AK1D1_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7725"}, {"pharmacophore": "Aldo-keto reductase family 1 member C2", "UniProt ID": "P52895", "Entry Name": "AK1C2_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7715"}, {"pharmacophore": "Aldo-keto reductase family 1 member C2", "UniProt ID": "P52895", "Entry Name": "AK1C2_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7715"}, {"pharmacophore": "Corticosteroid-binding globulin", "UniProt ID": "P08185", "Entry Name": "CBG_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 3, "tversky_score": "0.7708"}, {"pharmacophore": "Corticosteroid-binding globulin", "UniProt ID": "P08185", "Entry Name": "CBG_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 3, "tversky_score": "0.7708"}, {"pharmacophore": "Gibberellin receptor GID1", "UniProt ID": "Q6L545", "Entry Name": "GID1_ORYSJ", "Species": "Oryza sativa subsp. japonica", "#Pharmacophore Points": 3, "tversky_score": "0.7706"}, {"pharmacophore": "Gibberellin receptor GID1", "UniProt ID": "Q6L545", "Entry Name": "GID1_ORYSJ", "Species": "Oryza sativa subsp. japonica", "#Pharmacophore Points": 3, "tversky_score": "0.7706"}, {"pharmacophore": "Aldo-keto reductase family 1 member D1", "UniProt ID": "P51857", "Entry Name": "AK1D1_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7685"}, {"pharmacophore": "Aldo-keto reductase family 1 member D1", "UniProt ID": "P51857", "Entry Name": "AK1D1_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7685"}, {"pharmacophore": "Aldo-keto reductase family 1 member C2", "UniProt ID": "P52895", "Entry Name": "AK1C2_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7683"}, {"pharmacophore": "Aldo-keto reductase family 1 member C2", "UniProt ID": "P52895", "Entry Name": "AK1C2_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7683"}, {"pharmacophore": "ADP-ribosylation factor 1", "UniProt ID": "P84077", "Entry Name": "ARF1_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7674"}, {"pharmacophore": "ADP-ribosylation factor 1", "UniProt ID": "P84077", "Entry Name": "ARF1_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7674"}, {"pharmacophore": "Sex hormone-binding globulin", "UniProt ID": "P04278", "Entry Name": "SHBG_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 3, "tversky_score": "0.7667"}, {"pharmacophore": "Sex hormone-binding globulin", "UniProt ID": "P04278", "Entry Name": "SHBG_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 3, "tversky_score": "0.7667"}, {"pharmacophore": "Ferrochelatase, mitochondrial", "UniProt ID": "P22830", "Entry Name": "HEMH_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7649"}, {"pharmacophore": "Ferrochelatase, mitochondrial", "UniProt ID": "P22830", "Entry Name": "HEMH_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7649"}, {"pharmacophore": "Progesterone receptor", "UniProt ID": "P06401", "Entry Name": "PRGR_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 3, "tversky_score": "0.7648"}, {"pharmacophore": "Sex hormone-binding globulin", "UniProt ID": "P04278", "Entry Name": "SHBG_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 3, "tversky_score": "0.7648"}, {"pharmacophore": "Sex hormone-binding globulin", "UniProt ID": "P04278", "Entry Name": "SHBG_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 3, "tversky_score": "0.7648"}, {"pharmacophore": "Progesterone receptor", "UniProt ID": "P06401", "Entry Name": "PRGR_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 3, "tversky_score": "0.7648"}, {"pharmacophore": "Fatty acid-binding protein, liver", "UniProt ID": "P80226", "Entry Name": "FABPL_CHICK", "Species": "Gallus gallus", "#Pharmacophore Points": 2, "tversky_score": "0.7641"}, {"pharmacophore": "Fatty acid-binding protein, liver", "UniProt ID": "P80226", "Entry Name": "FABPL_CHICK", "Species": "Gallus gallus", "#Pharmacophore Points": 2, "tversky_score": "0.7641"}, {"pharmacophore": "Mineralocorticoid receptor", "UniProt ID": "P08235", "Entry Name": "MCR_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.764"}, {"pharmacophore": "Mineralocorticoid receptor", "UniProt ID": "P08235", "Entry Name": "MCR_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.764"}, {"pharmacophore": "Nuclear receptor subfamily 1 group I member 3", "UniProt ID": "O35627", "Entry Name": "NR1I3_MOUSE", "Species": "Mus musculus", "#Pharmacophore Points": 2, "tversky_score": "0.7624"}, {"pharmacophore": "Nuclear receptor subfamily 1 group I member 3", "UniProt ID": "O35627", "Entry Name": "NR1I3_MOUSE", "Species": "Mus musculus", "#Pharmacophore Points": 2, "tversky_score": "0.7624"}, {"pharmacophore": "Sulfotransferase 2A1", "UniProt ID": "Q06520", "Entry Name": "ST2A1_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.762"}, {"pharmacophore": "Sulfotransferase 2A1", "UniProt ID": "Q06520", "Entry Name": "ST2A1_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.762"}, {"pharmacophore": "Steroid Delta-isomerase", "UniProt ID": "P07445", "Entry Name": "SDIS_PSEPU", "Species": "Pseudomonas putida", "#Pharmacophore Points": 2, "tversky_score": "0.7604"}, {"pharmacophore": "Steroid Delta-isomerase", "UniProt ID": "P07445", "Entry Name": "SDIS_PSEPU", "Species": "Pseudomonas putida", "#Pharmacophore Points": 2, "tversky_score": "0.7604"}, {"pharmacophore": "Ferrochelatase, mitochondrial", "UniProt ID": "P22830", "Entry Name": "HEMH_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 3, "tversky_score": "0.7598"}, {"pharmacophore": "Ferrochelatase, mitochondrial", "UniProt ID": "P22830", "Entry Name": "HEMH_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 3, "tversky_score": "0.7598"}, {"pharmacophore": "Gibberellin receptor GID1A", "UniProt ID": "Q9MAA7", "Entry Name": "GID1A_ARATH", "Species": "Arabidopsis thaliana", "#Pharmacophore Points": 3, "tversky_score": "0.758"}, {"pharmacophore": "Gibberellin receptor GID1A", "UniProt ID": "Q9MAA7", "Entry Name": "GID1A_ARATH", "Species": "Arabidopsis thaliana", "#Pharmacophore Points": 3, "tversky_score": "0.758"}, {"pharmacophore": "Soluble cytochrome b562", "UniProt ID": "P0ABE7", "Entry Name": "C562_ECOLX", "Species": "Escherichia coli", "#Pharmacophore Points": 2, "tversky_score": "0.7568"}, {"pharmacophore": "Soluble cytochrome b562", "UniProt ID": "P0ABE7", "Entry Name": "C562_ECOLX", "Species": "Escherichia coli", "#Pharmacophore Points": 2, "tversky_score": "0.7568"}, {"pharmacophore": "Aldo-keto reductase family 1 member D1", "UniProt ID": "P51857", "Entry Name": "AK1D1_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7561"}, {"pharmacophore": "Aldo-keto reductase family 1 member D1", "UniProt ID": "P51857", "Entry Name": "AK1D1_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7561"}, {"pharmacophore": "Aldo-keto reductase family 1 member C1", "UniProt ID": "Q04828", "Entry Name": "AK1C1_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7539"}, {"pharmacophore": "Aldo-keto reductase family 1 member C1", "UniProt ID": "Q04828", "Entry Name": "AK1C1_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7539"}, {"pharmacophore": "Sulfotransferase 2A1", "UniProt ID": "Q06520", "Entry Name": "ST2A1_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7525"}, {"pharmacophore": "Sulfotransferase 2A1", "UniProt ID": "Q06520", "Entry Name": "ST2A1_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7525"}, {"pharmacophore": "Cytochrome P450 monooxygenase", "UniProt ID": "Q5YNS8", "Entry Name": "Q5YNS8_NOCFA", "Species": "Nocardia farcinica", "#Pharmacophore Points": 2, "tversky_score": "0.7511"}, {"pharmacophore": "Cytochrome P450 monooxygenase", "UniProt ID": "Q5YNS8", "Entry Name": "Q5YNS8_NOCFA", "Species": "Nocardia farcinica", "#Pharmacophore Points": 2, "tversky_score": "0.7511"}, {"pharmacophore": "Mineralocorticoid receptor", "UniProt ID": "P08235", "Entry Name": "MCR_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7496"}, {"pharmacophore": "Mineralocorticoid receptor", "UniProt ID": "P08235", "Entry Name": "MCR_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7496"}, {"pharmacophore": "Abscisic acid receptor PYL2", "UniProt ID": "O80992", "Entry Name": "PYL2_ARATH", "Species": "Arabidopsis thaliana", "#Pharmacophore Points": 2, "tversky_score": "0.7492"}, {"pharmacophore": "Abscisic acid receptor PYL2", "UniProt ID": "O80992", "Entry Name": "PYL2_ARATH", "Species": "Arabidopsis thaliana", "#Pharmacophore Points": 2, "tversky_score": "0.7492"}, {"pharmacophore": "17-beta-hydroxysteroid dehydrogenase type 1", "UniProt ID": "P14061", "Entry Name": "DHB1_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7491"}, {"pharmacophore": "17-beta-hydroxysteroid dehydrogenase type 1", "UniProt ID": "P14061", "Entry Name": "DHB1_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7491"}, {"pharmacophore": "Sex hormone-binding globulin", "UniProt ID": "P04278", "Entry Name": "SHBG_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 3, "tversky_score": "0.7490000000000001"}, {"pharmacophore": "Sex hormone-binding globulin", "UniProt ID": "P04278", "Entry Name": "SHBG_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 3, "tversky_score": "0.7490000000000001"}, {"pharmacophore": "CmeR", "UniProt ID": "Q7B8P6", "Entry Name": "Q7B8P6_CAMJU", "Species": "Campylobacter jejuni", "#Pharmacophore Points": 2, "tversky_score": "0.7486"}, {"pharmacophore": "CmeR", "UniProt ID": "Q7B8P6", "Entry Name": "Q7B8P6_CAMJU", "Species": "Campylobacter jejuni", "#Pharmacophore Points": 2, "tversky_score": "0.7486"}, {"pharmacophore": "NPC intracellular cholesterol transporter 1", "UniProt ID": "O15118", "Entry Name": "NPC1_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7469"}, {"pharmacophore": "NPC intracellular cholesterol transporter 1", "UniProt ID": "O15118", "Entry Name": "NPC1_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7469"}, {"pharmacophore": "Gastrotropin", "UniProt ID": "Q6IMW5", "Entry Name": "Q6IMW5_DANRE", "Species": "Danio rerio", "#Pharmacophore Points": 2, "tversky_score": "0.7465"}, {"pharmacophore": "Gastrotropin", "UniProt ID": "Q6IMW5", "Entry Name": "Q6IMW5_DANRE", "Species": "Danio rerio", "#Pharmacophore Points": 2, "tversky_score": "0.7465"}, {"pharmacophore": "Phospholipase A2, major isoenzyme", "UniProt ID": "P00592", "Entry Name": "PA21B_PIG", "Species": "Sus scrofa", "#Pharmacophore Points": 3, "tversky_score": "0.7464"}, {"pharmacophore": "Phospholipase A2, major isoenzyme", "UniProt ID": "P00592", "Entry Name": "PA21B_PIG", "Species": "Sus scrofa", "#Pharmacophore Points": 3, "tversky_score": "0.7464"}, {"pharmacophore": "Progesterone receptor", "UniProt ID": "P06401", "Entry Name": "PRGR_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7463"}, {"pharmacophore": "Progesterone receptor", "UniProt ID": "P06401", "Entry Name": "PRGR_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7463"}, {"pharmacophore": "Progesterone receptor", "UniProt ID": "P06401", "Entry Name": "PRGR_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7463"}, {"pharmacophore": "Progesterone receptor", "UniProt ID": "P06401", "Entry Name": "PRGR_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7463"}, {"pharmacophore": "Pentaerythritol tetranitrate reductase", "UniProt ID": "P71278", "Entry Name": "P71278_ENTCL", "Species": "Enterobacter cloacae", "#Pharmacophore Points": 2, "tversky_score": "0.7435"}, {"pharmacophore": "Pentaerythritol tetranitrate reductase", "UniProt ID": "P71278", "Entry Name": "P71278_ENTCL", "Species": "Enterobacter cloacae", "#Pharmacophore Points": 2, "tversky_score": "0.7435"}, {"pharmacophore": "Corticosteroid-binding globulin", "UniProt ID": "P31211", "Entry Name": "CBG_RAT", "Species": "Rattus norvegicus", "#Pharmacophore Points": 3, "tversky_score": "0.7431"}, {"pharmacophore": "Corticosteroid-binding globulin", "UniProt ID": "P31211", "Entry Name": "CBG_RAT", "Species": "Rattus norvegicus", "#Pharmacophore Points": 3, "tversky_score": "0.7431"}, {"pharmacophore": "Probable NDP-rhamnosyltransferase", "UniProt ID": "Q9ALM8", "Entry Name": "Q9ALM8_SACSN", "Species": "Saccharopolyspora spinosa", "#Pharmacophore Points": 2, "tversky_score": "0.7421"}, {"pharmacophore": "Probable NDP-rhamnosyltransferase", "UniProt ID": "Q9ALM8", "Entry Name": "Q9ALM8_SACSN", "Species": "Saccharopolyspora spinosa", "#Pharmacophore Points": 2, "tversky_score": "0.7421"}, {"pharmacophore": "Nuclear receptor ROR-beta", "UniProt ID": "P45446", "Entry Name": "RORB_RAT", "Species": "Rattus norvegicus", "#Pharmacophore Points": 2, "tversky_score": "0.7421"}, {"pharmacophore": "Nuclear receptor ROR-beta", "UniProt ID": "P45446", "Entry Name": "RORB_RAT", "Species": "Rattus norvegicus", "#Pharmacophore Points": 2, "tversky_score": "0.7421"}, {"pharmacophore": "17-beta-hydroxysteroid dehydrogenase type 1", "UniProt ID": "P14061", "Entry Name": "DHB1_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7413"}, {"pharmacophore": "17-beta-hydroxysteroid dehydrogenase type 1", "UniProt ID": "P14061", "Entry Name": "DHB1_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7413"}, {"pharmacophore": "Aldo-keto reductase family 1 member C2", "UniProt ID": "P52895", "Entry Name": "AK1C2_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7411"}, {"pharmacophore": "Aldo-keto reductase family 1 member C2", "UniProt ID": "P52895", "Entry Name": "AK1C2_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7411"}, {"pharmacophore": "Retinoic acid receptor RXR-alpha", "UniProt ID": "P19793", "Entry Name": "RXRA_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7396"}, {"pharmacophore": "Retinoic acid receptor RXR-alpha", "UniProt ID": "P19793", "Entry Name": "RXRA_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7396"}, {"pharmacophore": "Peroxisome proliferator-activated receptor gamma", "UniProt ID": "P37231", "Entry Name": "PPARG_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7388"}, {"pharmacophore": "Peroxisome proliferator-activated receptor gamma", "UniProt ID": "P37231", "Entry Name": "PPARG_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7388"}, {"pharmacophore": "Cholesterol oxidase", "UniProt ID": "P22637", "Entry Name": "CHOD_BREST", "Species": "Brevibacterium sterolicum", "#Pharmacophore Points": 3, "tversky_score": "0.7374"}, {"pharmacophore": "Cholesterol oxidase", "UniProt ID": "P22637", "Entry Name": "CHOD_BREST", "Species": "Brevibacterium sterolicum", "#Pharmacophore Points": 3, "tversky_score": "0.7374"}, {"pharmacophore": "Steroid C26-monooxygenase", "UniProt ID": "P9WPP1", "Entry Name": "CP125_MYCTU", "Species": "Mycobacterium tuberculosis", "#Pharmacophore Points": 2, "tversky_score": "0.7368"}, {"pharmacophore": "Steroid C26-monooxygenase", "UniProt ID": "P9WPP1", "Entry Name": "CP125_MYCTU", "Species": "Mycobacterium tuberculosis", "#Pharmacophore Points": 2, "tversky_score": "0.7368"}, {"pharmacophore": "Abscisic acid receptor PYL3", "UniProt ID": "Q9SSM7", "Entry Name": "PYL3_ARATH", "Species": "Arabidopsis thaliana", "#Pharmacophore Points": 2, "tversky_score": "0.735"}, {"pharmacophore": "Abscisic acid receptor PYL3", "UniProt ID": "Q9SSM7", "Entry Name": "PYL3_ARATH", "Species": "Arabidopsis thaliana", "#Pharmacophore Points": 2, "tversky_score": "0.735"}, {"pharmacophore": "Peptidyl-prolyl cis-trans isomerase FKBP1A", "UniProt ID": "P62942", "Entry Name": "FKB1A_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 3, "tversky_score": "0.7341"}, {"pharmacophore": "Peptidyl-prolyl cis-trans isomerase FKBP1A", "UniProt ID": "P62942", "Entry Name": "FKB1A_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 3, "tversky_score": "0.7341"}, {"pharmacophore": "Mineralocorticoid receptor", "UniProt ID": "P08235", "Entry Name": "MCR_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7306"}, {"pharmacophore": "Mineralocorticoid receptor", "UniProt ID": "P08235", "Entry Name": "MCR_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7306"}, {"pharmacophore": "17-beta-hydroxysteroid dehydrogenase type 1", "UniProt ID": "P14061", "Entry Name": "DHB1_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7301"}, {"pharmacophore": "17-beta-hydroxysteroid dehydrogenase type 1", "UniProt ID": "P14061", "Entry Name": "DHB1_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7301"}, {"pharmacophore": "Enoyl-[acyl-carrier-protein] reductase [NADH]", "UniProt ID": "P9WGR1", "Entry Name": "INHA_MYCTU", "Species": "Mycobacterium tuberculosis", "#Pharmacophore Points": 2, "tversky_score": "0.73"}, {"pharmacophore": "Enoyl-[acyl-carrier-protein] reductase [NADH]", "UniProt ID": "P9WGR1", "Entry Name": "INHA_MYCTU", "Species": "Mycobacterium tuberculosis", "#Pharmacophore Points": 2, "tversky_score": "0.73"}, {"pharmacophore": "Sarcoplasmic/endoplasmic reticulum calcium ATPase 1", "UniProt ID": "P04191", "Entry Name": "AT2A1_RABIT", "Species": "Oryctolagus cuniculus", "#Pharmacophore Points": 2, "tversky_score": "0.7299"}, {"pharmacophore": "Sarcoplasmic/endoplasmic reticulum calcium ATPase 1", "UniProt ID": "P04191", "Entry Name": "AT2A1_RABIT", "Species": "Oryctolagus cuniculus", "#Pharmacophore Points": 2, "tversky_score": "0.7299"}, {"pharmacophore": "Cytochrome P450 monooxygenase", "UniProt ID": "Q5YNS8", "Entry Name": "Q5YNS8_NOCFA", "Species": "Nocardia farcinica", "#Pharmacophore Points": 2, "tversky_score": "0.7295"}, {"pharmacophore": "Cytochrome P450 monooxygenase", "UniProt ID": "Q5YNS8", "Entry Name": "Q5YNS8_NOCFA", "Species": "Nocardia farcinica", "#Pharmacophore Points": 2, "tversky_score": "0.7295"}, {"pharmacophore": "Steroid Delta-isomerase", "UniProt ID": "P00947", "Entry Name": "SDIS_COMTE", "Species": "Comamonas testosteroni", "#Pharmacophore Points": 3, "tversky_score": "0.7289"}, {"pharmacophore": "Steroid Delta-isomerase", "UniProt ID": "P00947", "Entry Name": "SDIS_COMTE", "Species": "Comamonas testosteroni", "#Pharmacophore Points": 3, "tversky_score": "0.7289"}, {"pharmacophore": "Aldo-keto reductase family 1 member C3", "UniProt ID": "P42330", "Entry Name": "AK1C3_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7275"}, {"pharmacophore": "Aldo-keto reductase family 1 member C3", "UniProt ID": "P42330", "Entry Name": "AK1C3_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7275"}, {"pharmacophore": "4,4'-diapophytoene synthase", "UniProt ID": "A9JQL9", "Entry Name": "CRTM_STAAU", "Species": "Staphylococcus aureus", "#Pharmacophore Points": 2, "tversky_score": "0.7265"}, {"pharmacophore": "4,4'-diapophytoene synthase", "UniProt ID": "A9JQL9", "Entry Name": "CRTM_STAAU", "Species": "Staphylococcus aureus", "#Pharmacophore Points": 2, "tversky_score": "0.7265"}, {"pharmacophore": "Pentaerythritol tetranitrate reductase", "UniProt ID": "P71278", "Entry Name": "P71278_ENTCL", "Species": "Enterobacter cloacae", "#Pharmacophore Points": 2, "tversky_score": "0.7253"}, {"pharmacophore": "Pentaerythritol tetranitrate reductase", "UniProt ID": "P71278", "Entry Name": "P71278_ENTCL", "Species": "Enterobacter cloacae", "#Pharmacophore Points": 2, "tversky_score": "0.7253"}, {"pharmacophore": "Beta-1 adrenergic receptor", "UniProt ID": "P07700", "Entry Name": "ADRB1_MELGA", "Species": "Meleagris gallopavo", "#Pharmacophore Points": 2, "tversky_score": "0.7246"}, {"pharmacophore": "Beta-1 adrenergic receptor", "UniProt ID": "P07700", "Entry Name": "ADRB1_MELGA", "Species": "Meleagris gallopavo", "#Pharmacophore Points": 2, "tversky_score": "0.7246"}, {"pharmacophore": "Abscisic acid receptor PYR1", "UniProt ID": "O49686", "Entry Name": "PYR1_ARATH", "Species": "Arabidopsis thaliana", "#Pharmacophore Points": 2, "tversky_score": "0.7228"}, {"pharmacophore": "Abscisic acid receptor PYR1", "UniProt ID": "O49686", "Entry Name": "PYR1_ARATH", "Species": "Arabidopsis thaliana", "#Pharmacophore Points": 2, "tversky_score": "0.7228"}, {"pharmacophore": "Aldo-keto reductase family 1 member D1", "UniProt ID": "P51857", "Entry Name": "AK1D1_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7157"}, {"pharmacophore": "Aldo-keto reductase family 1 member D1", "UniProt ID": "P51857", "Entry Name": "AK1D1_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7157"}, {"pharmacophore": "Vitamin D3 receptor A", "UniProt ID": "Q9PTN2", "Entry Name": "VDRA_DANRE", "Species": "Danio rerio", "#Pharmacophore Points": 3, "tversky_score": "0.7154"}, {"pharmacophore": "Vitamin D3 receptor A", "UniProt ID": "Q9PTN2", "Entry Name": "VDRA_DANRE", "Species": "Danio rerio", "#Pharmacophore Points": 3, "tversky_score": "0.7154"}, {"pharmacophore": "Retinoic acid receptor RXR-alpha", "UniProt ID": "P19793", "Entry Name": "RXRA_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7133"}, {"pharmacophore": "Retinoic acid receptor RXR-alpha", "UniProt ID": "P19793", "Entry Name": "RXRA_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7133"}, {"pharmacophore": "Methylketone synthase I", "UniProt ID": "E0YCS2", "Entry Name": "E0YCS2_SOLHA", "Species": "Solanum habrochaites", "#Pharmacophore Points": 2, "tversky_score": "0.7114"}, {"pharmacophore": "Methylketone synthase I", "UniProt ID": "E0YCS2", "Entry Name": "E0YCS2_SOLHA", "Species": "Solanum habrochaites", "#Pharmacophore Points": 2, "tversky_score": "0.7114"}, {"pharmacophore": "Sarcoplasmic/endoplasmic reticulum calcium ATPase 1", "UniProt ID": "P04191", "Entry Name": "AT2A1_RABIT", "Species": "Oryctolagus cuniculus", "#Pharmacophore Points": 2, "tversky_score": "0.7109"}, {"pharmacophore": "Sarcoplasmic/endoplasmic reticulum calcium ATPase 1", "UniProt ID": "P04191", "Entry Name": "AT2A1_RABIT", "Species": "Oryctolagus cuniculus", "#Pharmacophore Points": 2, "tversky_score": "0.7109"}, {"pharmacophore": "Gastrotropin", "UniProt ID": "P51161", "Entry Name": "FABP6_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7102"}, {"pharmacophore": "Gastrotropin", "UniProt ID": "P51161", "Entry Name": "FABP6_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7102"}, {"pharmacophore": "Rhodopsin", "UniProt ID": "P02699", "Entry Name": "OPSD_BOVIN", "Species": "Bos taurus", "#Pharmacophore Points": 2, "tversky_score": "0.7098"}, {"pharmacophore": "Rhodopsin", "UniProt ID": "P02699", "Entry Name": "OPSD_BOVIN", "Species": "Bos taurus", "#Pharmacophore Points": 2, "tversky_score": "0.7098"}, {"pharmacophore": "Retinoic acid receptor RXR-alpha", "UniProt ID": "P19793", "Entry Name": "RXRA_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7097"}, {"pharmacophore": "Retinoic acid receptor RXR-alpha", "UniProt ID": "P19793", "Entry Name": "RXRA_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7097"}, {"pharmacophore": "Pentaerythritol tetranitrate reductase", "UniProt ID": "P71278", "Entry Name": "P71278_ENTCL", "Species": "Enterobacter cloacae", "#Pharmacophore Points": 2, "tversky_score": "0.7063"}, {"pharmacophore": "Pentaerythritol tetranitrate reductase", "UniProt ID": "P71278", "Entry Name": "P71278_ENTCL", "Species": "Enterobacter cloacae", "#Pharmacophore Points": 2, "tversky_score": "0.7063"}, {"pharmacophore": "Cellular retinoic acid-binding protein 2", "UniProt ID": "P29373", "Entry Name": "RABP2_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7055"}, {"pharmacophore": "Cellular retinoic acid-binding protein 2", "UniProt ID": "P29373", "Entry Name": "RABP2_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7055"}, {"pharmacophore": "Cytochrome P450 monooxygenase", "UniProt ID": "Q5YNS8", "Entry Name": "Q5YNS8_NOCFA", "Species": "Nocardia farcinica", "#Pharmacophore Points": 2, "tversky_score": "0.7053"}, {"pharmacophore": "Cytochrome P450 monooxygenase", "UniProt ID": "Q5YNS8", "Entry Name": "Q5YNS8_NOCFA", "Species": "Nocardia farcinica", "#Pharmacophore Points": 2, "tversky_score": "0.7053"}, {"pharmacophore": "Retinoic acid receptor RXR-alpha", "UniProt ID": "P19793", "Entry Name": "RXRA_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 3, "tversky_score": "0.7025"}, {"pharmacophore": "Retinoic acid receptor RXR-alpha", "UniProt ID": "P19793", "Entry Name": "RXRA_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 3, "tversky_score": "0.7025"}, {"pharmacophore": "Sulfotransferase 2B1", "UniProt ID": "O00204", "Entry Name": "ST2B1_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7016"}, {"pharmacophore": "Sulfotransferase 2B1", "UniProt ID": "O00204", "Entry Name": "ST2B1_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.7016"}], "nmr_tables": [{"nmr_spectra": "1H", "NMR_prediction": [{"ppm": 1.23, "multiplicity": "D.D.D"}, {"ppm": 1.32, "multiplicity": "S"}, {"ppm": 1.62, "multiplicity": "S"}, {"ppm": 1.65, "multiplicity": "D"}, {"ppm": 1.75, "multiplicity": "D.D"}, {"ppm": 1.77, "multiplicity": "T.T"}, {"ppm": 1.86, "multiplicity": "D.D.D"}, {"ppm": 1.87, "multiplicity": "T.D"}, {"ppm": 1.97, "multiplicity": "D.D"}, {"ppm": 2.14, "multiplicity": "T.D"}, {"ppm": 5.36, "multiplicity": "T.Q.T"}]}, {"nmr_spectra": "13C", "NMR_prediction": [{"ppm": 23.17, "multiplicity": "S"}, {"ppm": 23.6, "multiplicity": "S"}, {"ppm": 25.9, "multiplicity": "S"}, {"ppm": 26.9, "multiplicity": "S"}, {"ppm": 30.9, "multiplicity": "S"}, {"ppm": 44.5, "multiplicity": "S"}, {"ppm": 71.9, "multiplicity": "S"}, {"ppm": 120.7, "multiplicity": "S"}, {"ppm": 132.9, "multiplicity": "S"}]}], "ms_tables": [{"intensity_level": "10V", "peaks": [{"peak_canonical_smiles": "C#CC(=[CH3+])CC", "m/z": 81.06988, "intensity": 60.87, "score": 4.6703}, {"peak_canonical_smiles": "C#CC(C)(C)[OH2+]", "m/z": 85.06479, "intensity": 25.35, "score": 5.0902}, {"peak_canonical_smiles": "[CH3+]=C1C=CCCC1", "m/z": 95.08553, "intensity": 55.55, "score": 5.9377}, {"peak_canonical_smiles": "CC(C)C1C=CC(=[CH3+])CC1", "m/z": 137.13248000000002, "intensity": 100.0, "score": 8.5577}, {"peak_canonical_smiles": "CC1=CCC(C(C)(C)[OH2+])CC1", "m/z": 155.14303999999998, "intensity": 54.39, "score": 6.1912}]}, {"intensity_level": "20V", "peaks": [{"peak_canonical_smiles": "C#[CH+]C", "m/z": 41.03858, "intensity": 49.04, "score": 7.0619}, {"peak_canonical_smiles": "[CH2+]#CCC", "m/z": 55.05423, "intensity": 50.16, "score": 5.1019}, {"peak_canonical_smiles": "C#CC(C)=[CH3+]", "m/z": 67.05423, "intensity": 47.95, "score": 6.131}, {"peak_canonical_smiles": "[CH2+]#CC=C(C)C", "m/z": 81.06988, "intensity": 70.08, "score": 5.2006}, {"peak_canonical_smiles": "[CH3+]=C1C=CCCC1", "m/z": 95.08553, "intensity": 100.0, "score": 6.9026}]}, {"intensity_level": "40V", "peaks": [{"peak_canonical_smiles": "C#[CH+]C", "m/z": 41.03858, "intensity": 100.0, "score": 13.157}, {"peak_canonical_smiles": "C=CC#[CH2+]", "m/z": 53.03858, "intensity": 61.73, "score": 8.1216}, {"peak_canonical_smiles": "[CH2+]#CCC", "m/z": 55.05423, "intensity": 71.32, "score": 8.6346}, {"peak_canonical_smiles": "C#CC(C)=[CH3+]", "m/z": 67.05423, "intensity": 67.58, "score": 7.0512}, {"peak_canonical_smiles": "C#CC(=[CH3+])C(=C)C", "m/z": 93.06988, "intensity": 81.24, "score": 5.8192}]}], "Predicted ADMET Properties": {"toxicity_id": 384, "molecule": "Mol_02833", "absorption_caco2_logpaap": "-4.57", "absorption_human_oral_bioavailability_20": "Bioavailable", "absorption_human_intestinal_absorption": "Absorbed", "absorption_madin_darby_canine_kidney": "-3.71", "absorption_human_oral_bioavailability_50": "Bioavailable", "absorption_p_glycoprotein_inhibitor": "Non-Inhibitor", "absorption_p_glycoprotein_substrate": "Non-Substrate", "absorption_skin_permeability": "-2.94", "distribution_blood_brain_barrier_central_nervous": "-2.63", "distribution_blood_brain_barrier": "Penetrable", "distribution_fraction_unbound_human": "0.23", "distribution_plasma_protein_binding": "17.39", "distribution_steady_state_volume_distribution": "1.38", "metabolism_breast_cancer_resistance_protein": "Non-Inhibitor", "metabolism_cyp_1a2_inhibitor": "Non-Inhibitor", "metabolism_cyp_1a2_substrate": "Non-Substrate", "metabolism_cyp_2c19_inhibitor": "Non-Inhibitor", "metabolism_cyp_2c19_substrate": "Non-Substrate", "metabolism_cyp_2c9_inhibitor": "Non-Inhibitor", "metabolism_cyp_2c9_substrate": "Substrate", "metabolism_cyp_2d6_inhibitor": "Non-Inhibitor", "metabolism_cyp_2d6_substrate": "Substrate", "metabolism_cyp_3a4_inhibitor": "Non-Inhibitor", "metabolism_cyp_3a4_substrate": "Non-Substrate", "metabolism_oatp1b1": "Non-Inhibitor", "metabolism_oatp1b3": "Non-Inhibitor", "excretion_clearance": "9.07", "excretion_organic_cation_transporter_2": "Non-Inhibitor", "excretion_half_life_drug": "Half-Life < 3hs", "toxicity_ames_mutagenesis": "Safe", "toxicity_avian": "Safe", "toxicity_bee": "Toxic", "toxicity_bioconcentration_factor": "1.42", "toxicity_biodegradation": "Safe", "toxicity_carcinogenesis": "Safe", "toxicity_crustacean": "Safe", "toxicity_liver_injury_i": "Safe", "toxicity_eye_corrosion": "Toxic", "toxicity_eye_irritation": "Toxic", "toxicity_maximum_tolerated_dose": "1.14", "toxicity_liver_injury_ii": "Safe", "toxicity_herg_blockers": "Safe", "toxicity_daphnia_maga": "3.88", "toxicity_micronucleos": "Safe", "toxicity_nr_ahr": "Safe", "toxicity_nr_ar": "Safe", "toxicity_nr_ar_lbd": "Safe", "toxicity_nr_aromatase": "Safe", "toxicity_nr_er": "Safe", "toxicity_nr_er_lbd": "Safe", "toxicity_nr_gr": "Safe", "toxicity_nr_ppar_gamma": "Safe", "toxicity_nr_tr": "Safe", "toxicity_t_pyriformis": "2.49", "toxicity_rat_acute": "1.72", "toxicity_rat_chronic_oral": "1.69", "toxicity_fathead_minnow": "3.48", "toxicity_respiratory_disease": "Safe", "toxicity_skin_sensitisation": "Toxic", "toxicity_sr_are": "Safe", "toxicity_sr_atad5": "Safe", "toxicity_sr_hse": "Safe", "toxicity_sr_mmp": "Safe", "toxicity_sr_p53": "Safe", "general_properties_boiling_point": "214.67", "general_properties_hydration_free_energy": "-4.16", "general_properties_logd_at_ph74": "1.54", "general_properties_logp": "3.07", "general_properties_logs": "-1.92", "general_properties_log_vapor_pressure": "-0.88", "general_properties_melting_point": "46.37", "general_properties_pka_acid": "12.16", "general_properties_pka_basic": "7.83"}}