JAZL/ChemGist-CHON huggingface dataset:
Compound: Docosanedioic acid
SMILES: O=C(O)CCCCCCCCCCCCCCCCCCCCC(=O)O
InChIKey: DGXRZJSPDXZJFG-UHFFFAOYSA-N
Synonyms: Docosanedioic acid, 505-56-6, Phellogenic acid, Docosan-1,22-dioic acid, FR7J081T20, NSC-56159, UNII-FR7J081T20, CHEBI:76319, DTXSID20198519, NSC 56159, Felogenate, Phellogenate, 1,22-Docosanedioate, RefChem:135361, 1,20-Icosanedicarboxylate, 1,20-Eicosanedicarboxylate, DTXCID30121010, 624-095-9, DGXRZJSPDXZJFG-UHFFFAOYSA-N, Felogenic acid, 1,22-Docosanedioic acid, 1,20-Eicosanedicarboxylic acid, MFCD00002806, Docosandioic acid, Docosanedioicacid, Docosanedioic acid, 85%, SCHEMBL151889, 1,20-icosanedicarboxylic acid, orb1297879, NSC56159, LMFA01170037, AKOS015892826, HY-W034918, DA-62984, DS-11641, SY248590, CS-0086019, C19625, C75369, F541418, Q5287252, Felogenic acid; Phellogenic acid; 1,22-Docosanedioic acid
Theoretical properties:
molecular_formula: C22H42O4
molecular_weight: 370.6 g/mol
exact_mass: 370.30830982 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 21
heavy_atom_count: 26
topological_polar_surface_area: 74.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Docosanedioic acid is an alpha,-dicarboxylic acid that is docosane in which the methyl groups have been oxidised to the corresponding carboxylic acids. It has a role as a metabolite. It is a dicarboxylic fatty acid and an alpha,omega-dicarboxylic acid. It is a conjugate acid of a docosanedioate(2-). It derives from a hydride of a docosane.
chebi: An α,ω-dicarboxylic acid that is docosane in which the methyl groups have been oxidised to the corresponding carboxylic acids.
wikipedia: Docosanedioic acid is a dicarboxylic acid with the linear formula HOOC(CH2)20COOH.
Compound: Allixin
SMILES: O=c1c(OC)c(oc(c1O)CCCCC)C
InChIKey: OHRPDNHRQKOLGN-UHFFFAOYSA-N
Synonyms: Allixin, 125263-70-9, 3-Hydroxy-5-methoxy-6-methyl-2-pentyl-4H-pyran-4-one, 5-hydroxy-3-methoxy-2-methyl-6-pentylpyran-4-one, 851A356OPF, DTXSID00154719, RefChem:911381, DTXCID1077210, 3-Hydroxy-6-methyl-5-methoxy-2-pentyl-4H-pyran-4-one, UNII-851A356OPF, 4H-Pyran-4-one, 3-hydroxy-5-methoxy-6-methyl-2-pentyl-, starbld0002421, LS-127455, orb1738354, SCHEMBL1229111, CHEBI:172466, EX-A5173, 3-Hydroxy-5-methoxy-6-methyl-2-pentyl-pyran-4-one, Q4732945, 3-hydroxy-5-methoxy-6-methyl-2-penthyl-4H-pyran-4-one, 3-Hydroxy-5-methoxy-6-methyl-2-pentyl-4H-pyran-4-one, 9CI, InChI=1/C12H18O4/c1-4-5-6-7-9-10(13)11(14)12(15-3)8(2)16-9/h13H,4-7H2,1-3H
Theoretical properties:
molecular_formula: C12H18O4
molecular_weight: 226.27 g/mol
exact_mass: 226.12050905 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 16
topological_polar_surface_area: 55.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 80 - 81 °C
Descriptions:
pubchem: Allixin is a pyranone.
wikipedia: Allixin is a phytoalexin found in garlic (Allium sativum) bulbs.  It was first isolated and characterized in 1989.  When garlic is stored for long periods of time, it can form visible accumulations of crystalline allixin on its surface, particularly in areas where tissue has become necrotic.  After 2 years of storage, the amount of allixin accumulated can approach 1% of the dry weight of the cloves.  Since allixin has weak antimicrobial activity, these high concentrations are thought to be produced by the garlic bulb to protect itself from further damage from microorganisms.
Since allixin is found in high concentrations in garlic, there has been scientific interest in determining if it is responsible for any of the known health benefits of garlic.  As a result of ongoing research, a variety of biological activities have been attributed to allixin.  Pharmaceutical drug discovery research based on derivatives of allixin has followed.
Compound: 69718-72-5
SMILES: N1CC2c3ccccc3C(C1)C2
InChIKey: COMHUAMOJSTCMM-UHFFFAOYSA-N
Synonyms: 69718-72-5, 2,3,4,5-Tetrahydro-1,5-methano-1H-3-benzazepine, 1,5-Methano-1H-3-benzazepine, 2,3,4,5-tetrahydro-, 2,3,4,5-tetrahydro-1H-1,5-methanobenzo[d]azepine, CHEMBL192387, 10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene, orb3143826, SCHEMBL1972232, SCHEMBL2060551, SCHEMBL4689115, SCHEMBL30118728, BDBM50166909, MFCD11042280, MFCD18375198, AKOS022635980, AC-25505, SY041557, G72620, F551333, 10-Aza-tricyclo[6.3.1.0*2,7*]dodeca-2(7),3,5-triene, 10-AZA-TRICYCLO[6.3.1.0]DODECA-2,4,6-TRIENETOSYLATE
Theoretical properties:
molecular_formula: C11H13N
molecular_weight: 159.23 g/mol
exact_mass: 159.104799419 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 12
topological_polar_surface_area: 12 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Paeonia parnassica, the Greek peony, is a flowering plant in the family Paeoniaceae. It is native to the mountains of south-central Greece. This endangered perennial species is characterized by its dark, almost blackish-red flowers measuring 8–12 cm across, compound leaves with silvery-hairy undersides, and grows 35–65 centimetres tall. Endemic to Greece, it grows primarily on Mount Parnassus and Mount Helicon at elevations of 800–1300 metres, typically in forest clearings within Greek fir woodlands, damp meadows, and among limestone rocks. First formally described in 1977, the species flowers in May and June and features distinctive curled styles and two or three hairy carpels.
Compound: Medicarpin
SMILES: O1c2c(ccc(c2)O)[C@@H]3Oc4c([C@@H]3C1)ccc(c4)OC
InChIKey: NSRJSISNDPOJOP-BBRMVZONSA-N
Synonyms: Medicarpin, 32383-76-9, (-)-Medicarpin, Demethylhomopterocarpin, Medicarpin, (-)-, l-3-Hydroxy-9-methoxypterocarpan, CHEBI:100, 6TX086I6IG, NSC-350085, DTXSID301026587, 6a,11a-Dihydro-9-methoxy-6H-benzofuro(3,2-c)(1)benzopyran-3-ol, CHEBI:16114, RefChem:42507, DTXCID101510744, (-)-3-Hydroxy-9-methoxypterocarpan, (l)-De-o-methylhomopterocarpan, (6aR,11aR)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol, (-)-Demethylhomopterocarpin, (-) Medicarpin, (6aR,11aR)-9-methoxy-6a,11a-dihydro-6H-benzofuro[3,2-c]chromen-3-ol, MFCD00161527, NSC350085, NSC 350085, CHEMBL238845, 6H-Benzofuro[3,2-c][1]benzopyran-3-ol, 6a,11a-dihydro-9-methoxy-,(6aR,11aR)-, 6H-Benzofuro[3,2-c][1]benzopyran-3-ol, 6a,11a-dihydro-9-methoxy-, cis-, UNII-6TX086I6IG, 6H-Benzofuro(3,2-c)(1)benzopyran-3-ol, 6a,11a-dihydro-9-methoxy-, cis-, (1R,10R)-14-methoxy-8,17-dioxatetracyclo[8.7.0.0?,?.0??,??]heptadeca-2,4,6,11,13,15-hexaen-5-ol, NSC 350085; l-3-Hydroxy-9-methoxypterocarpan, MEDICARPIN [MI], (6aR,11aR)-medicarpin, SCHEMBL72476, MLS000697611, MEGxp0_001319, orb1297289, SCHEMBL29572230, ACon1_001568, HMS2270J20, HY-N3308, BDBM50535253, LMPK12070028, 3-Hydroxy-9-methoxypterocarpan, (-), AKOS032948389, EBC-615892, 6H-Benzofuro[3,2-c][1]benzopyran-3-ol, 6a,11a-dihydro-9-methoxy-, (6aR-cis)-, NCGC00180373-01, DA-55316, DA-59409, FM156886, MS-23819, NCI60_003118, SMR000470945, CS-0023866, 6H-Benzofuro[3, 6a,11a-dihydro-9-methoxy-, cis-, BRD-K20359375-001-01-6, Q56036865, 6H-Benzofuro[3, 6a,11a-dihydro-9-methoxy-, (6aR-cis)-, 9-Methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol, cis-, rel-(6aR,11aR)-9-Methoxy-6a,11a-dihydro-6H-benzofuro[3,2-c]chromen-3-ol, (6AR,11AR)-6A,11A-DIHYDRO-9-METHOXY-6H-BENZOFURO(3,2-C)(1)BENZOPYRAN-3-OL, 6H-Benzofuro[3, 2-c][1]benzopyran-3-ol, 6a,11a-dihydro-9-methoxy-, (6aR-cis)-, 6H-Benzofuro[3,2-c][1]benzopyran-3-ol, 6a,11a-dihydro-9-methoxy-, cis-(-)-, (1R,10R)-14-methoxy-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-2(7),3,5,11(16),12,14-hexaen-5-ol
Theoretical properties:
molecular_formula: C16H14O4
molecular_weight: 270.28 g/mol
exact_mass: 270.08920892 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 20
topological_polar_surface_area: 47.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: (-)-medicarpin is the ()-enantiomer of medicarpin. It has a role as a plant metabolite. It is an enantiomer of a (+)-medicarpin.
chebi: The (−)-enantiomer of medicarpin.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Medicarpin is a pterocarpan, a derivative of isoflavonoids.
Compound: glyceollin I
SMILES: O1c2c(c3OC[C@@]4(O)c5ccc(cc5O[C@H]4c3cc2)O)C=CC1(C)C
InChIKey: YIFYYPKWOQSCRI-AZUAARDMSA-N
Synonyms: glyceollin I, (-)-Glyceollin I, 57103-57-8, DTXSID10205726, (2S,10S)-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene-6,10-diol, (2S,10S)-17,17-dimethyl-3,12,18-trioxapentacyclo(11.8.0.02,10.04,9.014,19)henicosa-1(13),4(9),5,7,14(19),15,20-heptaene-6,10-diol, RefChem:663202, DTXCID40128217, 17,17-dimethyl-3,12,18-trioxapentacyclo(11.8.0.02,10.04,9.014,19)henicosa-1(13),4(9),5,7,14(19),15,20-heptaene-6,10-diol, Glyceollin, 6461TV6UCH, 66241-09-6, (-) - glyceollin I, UNII-6461TV6UCH, Glyceollins, Glyceolin, (6aS,11aS)-2,2-dimethyl-2H,6H-[1]benzofuro[3,2-c]pyrano[2,3-h]chromene-6a,9(11aH)-diol, UNII-Y43CLK47RO, C01701, Y43CLK47RO, SCHEMBL364885, CHEMBL1774987, SCHEMBL29367936, SCHEMBL30816128, CHEBI:16470, Glyceollin I, II & III (mixture), LMPK12070123, XG161768, (-)-Glyceollin I, II & III (mixture), NS00126928, Q5572526, 2H,6H-Benzofuro(3,2-c)pyrano(2,3-h)(1)benzopyran-6a,9(11aH)-diol, 2,2-dimethyl-, (6aS,11aS)-2,2-Dimethyl-2H,6H-benzo[4,5]furo[2,3-d]benzo[1,2-b:5,6-b']dipyran-6a,9(11aH)-diol, 2H,6H-BENZOFURO(3,2-C)PYRANO(2,3-H)(1)BENZOPYRAN-6A,9(11AH)-DIOL, 2,2-DIMETHYL-, (6AS,11AS)-, 2H,6H-BENZOFURO(3,2-C)PYRANO(2,3-H)(1)BENZOPYRAN-6A,9(11AH)-DIOL, 2,2-DIMETHYL-, (6AS-CIS)-
Theoretical properties:
molecular_formula: C20H18O5
molecular_weight: 338.4 g/mol
exact_mass: 338.11542367 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 0
heavy_atom_count: 25
topological_polar_surface_area: 68.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Glyceollin is an organic heteropentacyclic compound.
chembl: GLYCEOLLIN I is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Glyceollin I is a glyceollin, a type of prenylated pterocarpan. It is a phytoalexin found in the soybean.
In in vitro studies, this molecule has been shown to exhibit antiestrogenic properties.
Compound: (-)-Glycinol
SMILES: O1c2c(ccc(c2)O)[C@@H]3Oc4c([C@@]3(C1)O)ccc(c4)O
InChIKey: QMXOFBXZEKTJIK-LSDHHAIUSA-N
Synonyms: (-)-Glycinol, 69393-95-9, 3,6,9-Trihydroxypterocarpan, 3,6a,9-Trihydroxypterocarpan, (6aS-cis)-6H-Benzofuro(3,2-c)(1)benzopyran-3,6a,9(11aH)-triol, Q0O9HGR94O, CHEBI:15649, DTXSID20989207, (6aS,11aS)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a,9-triol, (6alphaS,11alphaS)-3,6alpha,9-trihydroxypterocarpan, 6H-Benzofuro(3,2-c)(1)benzopyran-3,6a,9(11aH)-triol, (6aS-cis)-, (6aS,11aS)-6,11a-dihydro-(1)benzofuro(3,2-c)chromene-3,6a,9-triol, RefChem:922351, DTXCID401416335, Glycinol, (6aS,11aS)-3,6a,9-Trihydroxypterocarpan, UNII-Q0O9HGR94O, C01263, orb1680187, SCHEMBL4549087, SCHEMBL29928914, LMPK12070128, AKOS040763562, FS-8236, DA-69888, HY-139800, CS-0255559, Q10910862, 6H-Benzofuro[3,2-c][1]benzopyran-3,6a,9(11aH)-triol, (6aS,11aS)-6a,11a-Dihydro-6H-benzofuro[3,2-c]chromene-3,6a,9-triol, (6aS,11aS)-6H-[1]Benzofuro[3,2-c][1]benzopyran-3,6a,9(11aH)-triol, (6aS,11aS)-6a,11a-dihydro-6H-benzo[4,5]furo[3,2-c]chromene-3,6a,9-triol, 6H-BENZOFURO(3,2-C)(1)BENZOPYRAN-3,6A,9(11AH)-TRIOL, (6AS,11AS)-
Theoretical properties:
molecular_formula: C15H12O5
molecular_weight: 272.25 g/mol
exact_mass: 272.06847348 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 0
heavy_atom_count: 20
topological_polar_surface_area: 79.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3,6,9-trihydroxypterocarpan is a member of the class of pterocarpans carrying three hydroxy substituents at positions 3, 6a and 9. It has a role as an antimicrobial agent, an antibacterial agent, a plant metabolite and a phytoestrogen.
chebi: A member of the class of pterocarpans carrying three hydroxy substituents at positions 3, 6a and 9.
wikipedia: Glycinol  may refer to:

a synonym for ethanolamine
Glycinol (pterocarpan), a phytoalexin found in soybean
Compound: Phaseolin
SMILES: O1c2c(c3O[C@H]4c5c(cc(O)cc5)OC[C@H]4c3cc2)C=CC1(C)C
InChIKey: LWTDZKXXJRRKDG-KXBFYZLASA-N
Synonyms: Phaseolin, 13401-40-6, (-)-Phaseollin, 8OHL7771FZ, DTXSID701029664, (2R,11R)-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol, (2R,11R)-17,17-dimethyl-4,12,18-trioxapentacyclo(11.8.0.02,11.05,10.014,19)henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol, RefChem:1049128, DTXCID301514873, Phaseollin, (+/-)-Phaseollin, I7OEP19ZWL, Phaseollin, (+/-), UNII-I7OEP19ZWL, CHEMBL448350, Phaseolin fungicide, MFCD00210543, 3H,7H-Furo(3,2-c:5,4-f')bis(1)benzopyran-10-ol, 6b,12b-dihydro-3,3-dimethyl-, cis-, 3H,7H-Furo(3,2-c:5,4-f')bis(1)benzopyran-10-ol, 6b,12b-dihydro-3,3-dimethyl-, cis-(+/-)-, 3H,7H-Pyrano(2',3':6,7)benzofuro(3,2-C)(1)benzopyran-10-ol, 6b,12b-dihydro-3,3-dimethyl-, (6bR,12bR)-rel-, 91110-20-2, UNII-8OHL7771FZ, Phaseolin; Phaseolin (phytoalexin), PHASEOLIN [MI], SCHEMBL33736, orb1705164, SCHEMBL29351585, SCHEMBL29929606, PHASEOLLIN, (+/-)-, HY-N3087, BDBM50317438, LMPK12070020, AKOS032948435, FS-9472, DA-66651, FP137776, CS-0023187, H62734, Q7180982, (6BR,12BR)-6B,12B-DIHYDRO-3,3-DIMETHYL-3H,7H-FURO(3,2-C:5,4-F')BIS(1)BENZOPYRAN-10-OL, 3H,7H-Furo(3,2-c:5,4-f')bis(1)benzopyran-10-ol, 6b,12b-dihydro-3,3-dimethyl-, (6bR-cis)-
Theoretical properties:
molecular_formula: C20H18O4
molecular_weight: 322.4 g/mol
exact_mass: 322.12050905 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 24
topological_polar_surface_area: 47.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: PHASEOLIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Phaseolin  may refer to:

Phaseolin (protein), the main reserve globulin in seeds of the French bean (Phaseolus vulgaris L.)
Phaseolin (pterocarpan), a phenolic compound found in the French bean (Phaseolus vulgaris L.)
Carboxypeptidase C, an enzyme
Compound: GlyTouCan:G68436TJ
SMILES: O=C(O)[C@]1(O[C@H]([C@H](NC(=O)CO)[C@H](C1)O)[C@H](O)[C@H](O)CO)O
InChIKey: FDJKUWYYUZCUJX-AJKRCSPLSA-N
Synonyms: GlyTouCan:G68436TJ, RefChem:1013308, G68436TJ, GcNeu, NeuGc, NGNA, MFCD00057551, N-glycolyl-beta-neuraminic acid, N-glycoloyl-beta-neuraminic acid, (2S,4S,5R,6R)-2,4-dihydroxy-5-(2-hydroxyacetamido)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid, (2S,4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid, CHEBI:62084, N-Glycolyl Neuraminic Acid, (2S,4S,5R,6R)-2,4-Dihydroxy-5-(2-hydroxyacetamido)-6-((1R,2R)-1,2,3-trihydroxypropyl)tetrahydro-2H-pyran-2-carboxylic acid, 885329-49-7, NeuGc;GcNeu, C11H19NO10, NGE, N-Glycolyl-5-neuraminate, N-gly-colylneuraminic acid, Epitope ID:153193, UNII-NB446XTC7L, SCHEMBL22503, N-Glycolyl-5-neuraminic acid, Neuraminic acid, N-glycolyl-, CHEMBL496421, orb1307017, MSK164529, N-Glycolylneuraminic acid (Standard), AKOS027320095, N-glycolylneuraminic acid; sialic acid, EBC-616594, HY-128965R, MG05324, N-Glycolylneuraminic acid, semisynthetic, (2S,4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid, AS-58473, SY070142, HY-128965, N-Glycolylneuraminic acid, >=95% (HPLC), CS-0102888, G0336, Q309533, B8E9FF52-8CEE-4FF0-9CAA-92851411A518, 3,5-dideoxy-5-((hydroxyacetyl)amino)-D-glycero-D-galacto-2-Nonulosonate, 3,5-dideoxy-5-(glycoloylamino)-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid, 3,5-Dideoxy-5-[(Hydroxyacetyl)amino]-D-Glycero-Beta-D-Galacto-Non-2-Ulopyranosonic Acid, N-Glycolylneuraminic acid, United States Pharmacopeia (USP) Reference Standard
Theoretical properties:
molecular_formula: C11H19NO10
molecular_weight: 325.27 g/mol
exact_mass: 325.10089580 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 8
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 6
heavy_atom_count: 22
topological_polar_surface_area: 197 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: N-glycoloyl-beta-neuraminic acid is an N-acylneuraminic acid in which the acyl substituent on nitrogen is glycolyl and which has beta-configuration at the anomeric centre. It has a role as an antigen and a mammalian metabolite.
chebi: An <em>N</em>-acylneuraminic acid in which the acyl substituent on nitrogen is glycolyl and which has β-configuration at the anomeric centre.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 2,4-Diacetylphloroglucinol
SMILES: O=C(c1c(O)c(c(O)cc1O)C(=O)C)C
InChIKey: PIFFQYJYNWXNGE-UHFFFAOYSA-N
Synonyms: 2,4-Diacetylphloroglucinol, 2161-86-6, 1-(3-acetyl-2,4,6-trihydroxyphenyl)ethanone, 8XV4YYO3WN, CHEBI:78688, 1,1'-(2,4,6-Trihydroxy-1,3-phenylene)bisethanone, DTXSID10175995, RefChem:82242, 2,4-DAPG, DTXCID9098486, 1-(3-acetyl-2,4,6-trihydroxyphenyl)ethan-1-one, 1,1'-(2,4,6-trihydroxy-1,3-phenylene)diethanone, PHLOROGLUCINOL, DIACETYL-, 1-(3-acetyl-2,4,6-trihydroxy-phenyl)ethanone, MFCD00100483, CHEMBL276139, IPO 15474FS, Ethanone, 1,1'-(2,4,6-trihydroxy-1,3-phenylene)bis-, diacetylphloroglucinol, DAPG, Ethanone,1,1'-(2,4,6-trihydroxy-1,3-phenylene)bis-, BRN 1881572, UNII-8XV4YYO3WN, 2,4-Diacetyl Phloroglucinol, K-2, MLS000877011, MEGxm0_000280, orb1987227, SCHEMBL1258932, ACon1_000673, PIFFQYJYNWXNGE-UHFFFAOYSA-N, HMS2271L07, 2,4-Diacetylbenzene-1,3,5-triol, BDBM50456593, AKOS022649955, 5-acetyl-2,4,6-trihydroxyacetophenone, AD21440, 1,5-diacetyl-2,4,6-trihydroxybenzene, 2,4,6-trihydroxy-1,3-diacetylbenzene, NCGC00169471-01, PD017283, SMR000440689, DB-025479, HY-118448, CS-0065976, C21896, G77934, 4-08-00-03374 (Beilstein Handbook Reference), Q4596777, 1,1-(2,4,6-trihydroxy-1,3-phenylene)bis-ethanone, 1,1'-(2,4,6-trihydroxy-1,3-phenylene)bis(ethan-1-one), 1,1'-(2,4,6-Trihydroxy-1,3-phenylene)di(ethan-1-one)
Theoretical properties:
molecular_formula: C10H10O5
molecular_weight: 210.18 g/mol
exact_mass: 210.05282342 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 15
topological_polar_surface_area: 94.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2,4-diacetylphloroglucinol is a benzenetriol that is phloroglucinol in which two of the ring hydrogens are replaced by acetyl groups. It has a role as an antifungal agent and a bacterial metabolite. It is a benzenetriol, a diketone, a methyl ketone and an aromatic ketone. It is functionally related to a phloroglucinol. It is a conjugate acid of a 2,4-diacetylphloroglucinol(1-).
chebi: A benzenetriol that is phloroglucinol in which two of the ring hydrogens are replaced by acetyl groups.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2,4-Diacetylphloroglucinol or Phl is a natural phenol found in several bacteria:

Specific strains of the Gram-negative bacterium Pseudomonas fluorescens. This compound is found to be responsible for the antiphytopathogenic and biocontrol properties in these strains.
It is also found in Pseudomonas protegens, where it has the same activity against various plant pathogens.
Lysobacter gummosus, a bacterium which lives on the skin of red-backed salamanders.
Isolates of Pseudomonas aurantiaca found in Ukraine, living in root symbiosis produce it to control Fusarium oxysporum.
Compound: Isomethadone
SMILES: O=C(C(c1ccccc1)(c2ccccc2)C(CN(C)C)C)CC
InChIKey: IFKPLJWIEQBPGG-UHFFFAOYSA-N
Synonyms: Isomethadone, Isomethadone II, Isoamidone, Isadanone, Isometadona, Isometadone, Win 1783, Isomethadonum, 466-40-0, Win-1783, 6-Dimethylamino-5-methyl-4,4-diphenyl-3-hexanone, 12L95QD6KV, IDS-NI-001, DTXSID40861955, Isomethadone dl-, 6-(Dimethylamino)-5-methyl-4,4-diphenyl-3-hexanone, RefChem:791908, DTXCID00810803, Isoamidone II, dl-Isomethadone, 1,1-Diphenyl-1-(dimethylaminoisopropyl)butanone-2, NIOSH/MP1931000, 3-HEXANONE, 6-(DIMETHYLAMINO)-4,4-DIPHENYL-5-METHYL-, Isomethadone (INN), MP19310000, ISOMETHADONE [INN], Isometadone [DCIT], dl-6-(Dimethylamino)-4,4-diphenyl-5-methyl-3-hexanone, 3-Hexanone, 6-(dimethylamino)-4,4-diphenyl-5-methyl-, (RS)-, Isometadona [INN-Spanish], Isomethadonum [INN-Latin], Isomethadone [INN:BAN:DCF], UNII-12L95QD6KV, Isomethadon, DEA No. 9226, Liden (l-form), Isomethadone dl-form, ISOMETHADONE [MI], SCHEMBL24513, ISOMETHADONE [WHO-DD], 6-(dimethylamino)-5-methyl-4,4-diphenylhexan-3-one, CHEMBL2107418, CHEBI:135321, IFKPLJWIEQBPGG-UHFFFAOYSA-N, ISOMETHADONE DL-FORM [MI], AAA56110, HY-U00140, NSC117867, CS-7177, NSC-117867, D12676, Q6086074, 3-Hexanone, 6-(dimethylamino)-5-methyl-4,4-diphenyl-, METHADONE HYDROCHLORIDE IMPURITY D [EP IMPURITY], LEVOMETHADONE HYDROCHLORIDE IMPURITY D [EP IMPURITY], (5RS)-6-(dimethylamino)-5-methyl-4,4- diphenylhexan-3-one, Levomethadone Hydrochloride EP Impurity D; Methadone EP Impurity D
Theoretical properties:
molecular_formula: C21H27NO
molecular_weight: 309.4 g/mol
exact_mass: 309.209264485 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 7
heavy_atom_count: 23
topological_polar_surface_area: 20.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Isomethadone is a diarylmethane.
chembl: ISOMETHADONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Isomethadone (INN, BAN; trade name Liden; also known as isoamidone) is a synthetic opioid analgesic and antitussive related to methadone that was used formerly as a pharmaceutical drug but is now no longer marketed. Isomethadone was used as both an analgesic and antitussive. It binds to and activates both the μ- and δ-opioid receptors, with the (S)-isomer being the more potent of the two enantiomers. Isomethadone is a Schedule II controlled substance in the United States, with an ACSCN of 9226 and a 2014 aggregate manufacturing quota of 5 g.  The salts in use are the hydrobromide (HBr, free base conversion ratio 0.793), hydrochloride (HCl, 0.894), and HCl monohydrate (0.850). Isomethadone is also regulated internationally as a Schedule I controlled substance under the United Nations Single Convention on Narcotic Drugs of 1961.
Compound: Carnosicacid
SMILES: O=C(O)C12c3c(O)c(O)c(C(C)C)cc3CCC1C(CCC2)(C)C
InChIKey: QRYRORQUOLYVBU-UHFFFAOYSA-N
Synonyms: Carnosicacid, Carnosic acid [M+H]+, Carnosic acid (Synthetic), CHEMBL1397655, SCHEMBL18290359, DTXSID60863239, BDBM588210, AKOS037645040, US11542254, Example canosic acid, 5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid, AS-56362, DB-048967, 11,12-dihydroxyabieta-8(14),9(11),12-trien-20-oic acid, 5,6-DIHYDROXY-1,1-DIMETHYL-7-(PROPAN-2-YL)-1,2,3,4,4A,9,10,10A-OCTAHYDROPHENANTHRENE-4A-CARBOXYLIC ACID, 5,6-dihydroxy-7-isopropyl-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid
Theoretical properties:
molecular_formula: C20H28O4
molecular_weight: 332.4 g/mol
exact_mass: 332.19875937 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 24
topological_polar_surface_area: 77.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of carnosic acid. The major species at pH 7.3.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.