JAZL/ChemGist-CHON huggingface dataset:
Compound: Fagaronine
SMILES: O(c1c(OC)cc2c[n+](C)c3c(c2c1)ccc4c3cc(OC)c(c4)O)C
InChIKey: OOKZVPUCASIEBL-UHFFFAOYSA-O
Synonyms: Fagaronine, 52259-65-1, 3,8,9-trimethoxy-5-methylbenzo[c]phenanthridin-5-ium-2-ol, 59HNE8RJS6, CHEBI:28954, Benzo(c)phenanthridinium, 2-hydroxy-3,8,9-trimethoxy-5-methyl-, DTXSID30200298, 2-hydroxy-3,8,9-trimethoxy-5-methylbenzo[c]phenanthridinium, 2-HYDROXY-3,8,9-TRIMETHOXY-5-METHYLBENZO(C)PHENANTHRIDINIUM, 3,8,9-trimethoxy-5-methylbenzo(c)phenanthridin-5-ium-2-ol, RefChem:139875, DTXCID30122789, 3,8,9-trimethoxy-5-methyl-5H-benzo(c)phenanthridin-5-ium-2-one, 3,8,9-trimethoxy-5-methylbenzo(c)phenanthridin-5-ium-2-ol;chloride, 2-Hydroxy-3,8,9-trimethoxy-5-methylbenzo[c]phenanthridin-5-ium, BRN 1554609, UNII-59HNE8RJS6, Neuro_000091, SCHEMBL424549, CHEMBL121087, BDBM50478514, BENZO(c)PHENANTHRIDINIUM, 2-HYDROXY-5-METHYL-3,8,9-TRIMETHOXY-, NCI60_001154, C09438, Q17042674, 2-Hydroxy-3,8,9-trimethoxy-5-methylbenzo[c]phenanthridinium;, 3,8,9-trimethoxy-5-methyl-benzo[c]phenanthridin-5-ium-2-ol, 3,8,9-Trimethoxy-5-methyl-5lambda~5~-benzo[c]phenanthridin-2-ol, {Benzo[c]phenanthridinium,} 2-hydroxy-3,8,9-trimethoxy-5-methyl-, chloride (MF1)
Theoretical properties:
molecular_formula: C21H20NO4+
molecular_weight: 350.4 g/mol
exact_mass: 350.13923312 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 26
topological_polar_surface_area: 51.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Fagaronine is a benzophenanthridine alkaloid. It has a role as a mutagen.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Fagaronine is a benzophenanthridine alkaloid found in Zanthoxylum zanthoxyloides and other species in the genus Zanthoxylum.
SMILES: O=c1oc(cc2c1C3(OC(C)=CC3=O)C(c4cc(O)c(O)cc4)O2)/C=C/c5cc(O)c(O)cc5
InChIKey: ZGKUEJPXTILOCD-GORDUTHDSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: INOSCAVIN A is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 1,1-Ethanediol, 1,1-diacetate
SMILES: O=C(OC(OC(=O)C)C)C
InChIKey: ACKALUBLCWJVNB-UHFFFAOYSA-N
Synonyms: 1,1-Ethanediol, 1,1-diacetate, RefChem:410330, ETHYLIDENE DIACETATE, 542-10-9, 1,1-Ethanediol Diacetate, ethane-1,1-diyl diacetate, 1,1-Diacetoxyethane, Ethylidene acetate, 1-acetyloxyethyl acetate, 1,1-Ethanediol, diacetate, MFCD00014980, 1-(Acetyloxy)ethyl acetate, Delrin, KL1S8V6W25, DTXSID1027188, NSC-8852, 1-acetoxyethyl acetate, Ethylidene di(acetate), UNII-KL1S8V6W25, NSC 8852, EINECS 208-800-3, 1,1-diacetoxy-ethane, Flurbiprofen Impurity 8, 1,1'-Diacetoxy-ethane, AI3-24218, 1,1-Ethanediyl diacetate, SCHEMBL987906, 1-(Acetyloxy)ethyl acetate #, DTXCID507188, orb3023778, SCHEMBL1314477, SCHEMBL7377835, CHEMBL3187663, ETHYLIDENE DIACETATE [MI], NSC8852, Tox21_200113, AKOS015900230, NCGC00248529-01, NCGC00257667-01, AS-57369, CAS-542-10-9, SY009390, CS-0206532, NS00032998, D90424, Q15720555, InChI=1/C6H10O4/c1-4(7)9-6(3)10-5(2)8/h6H,1-3H
Theoretical properties:
molecular_formula: C6H10O4
molecular_weight: 146.14 g/mol
exact_mass: 146.05790880 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 10
topological_polar_surface_area: 52.6 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: Ethylidene diacetate is an organic compound with the formula (CH3CO2)2CHCH3. It is a colorless liquid with a sweet, fruity odor. Ethylidene diacetate once served as a precursor to vinyl acetate, a valued monomer.
Compound: 25N-Nbome
SMILES: O=[N+]([O-])c1c(OC)cc(CCNCc2c(OC)cccc2)c(c1)OC
InChIKey: TXCKTIBHURMASQ-UHFFFAOYSA-N
Synonyms: 25N-Nbome, 2c-N-Nbome, 0G7SSW2N0S, 1354632-03-3, UNII-0G7SSW2N0S, 2-(2,5-Dimethoxy-4-nitrophenyl)-N-(2-methoxybenzyl)ethanamine, Benzeneethanamine, 2,5-dimethoxy-N-((2-methoxyphenyl)methyl)-4-nitro-, DTXSID501014186, RefChem:89925, DTXCID501436730, 2-(2,5-dimethoxy-4-nitrophenyl)-N-[(2-methoxyphenyl)methyl]ethanamine, SCHEMBL17287290, SCHEMBL29633079, SCHEMBL29633083, CHEBI:180519, TXCKTIBHURMASQ-UHFFFAOYSA-N, PD046745, NS00017976, Q27236750, N-(2-Methoxybenzyl)-2-(2,5-dimethoxy-4-nitrophenyl)ethylamine, 2-(2,5-Dimethoxy-4-nitrophenyl)-N-[(2-methoxyphenyl)methyl]ethan-1-amine
Theoretical properties:
molecular_formula: C18H22N2O5
molecular_weight: 346.4 g/mol
exact_mass: 346.15287181 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 8
heavy_atom_count: 25
topological_polar_surface_area: 85.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Benzeneethanamine, 2,5-dimethoxy-N-((2-methoxyphenyl)methyl)-4-nitro- is an aromatic ether and a C-nitro compound.
wikipedia: 25N-NBOMe, also known as 2C-N-NBOMe or NBOMe-2C-N, is a derivative of the hallucinogen 2C-N. The pharmacological properties of 25N-NBOMe have not been described in the scientific literature, but it is believed to act in a similar manner to related compounds such as 25I-NBOMe and 25C-NBOMe, which are potent agonists at the 5HT2A receptor. 25N-NBOMe has been sold as a street drug and has only been described in the literature in terms of identification by forensic analysis.
Compound: SCHEMBL19924617
SMILES: O=C([C@]1([C@@H](CC=2CCCC(C2C1)(C)C)C)C)C
InChIKey: FVUGZKDGWGKCFE-BDJLRTHQSA-N
Synonyms: SCHEMBL19924617
Theoretical properties:
molecular_formula: C16H26O
molecular_weight: 234.38 g/mol
exact_mass: 234.198365449 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 17
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Sesamolin
SMILES: O1c2c(ccc(c2)O[C@H]3OC[C@H]4[C@@H]3CO[C@@H]4c5cc6OCOc6cc5)OC1
InChIKey: ZZMNWJVJUKMZJY-AFHBHXEDSA-N
Synonyms: Sesamolin, 526-07-8, 7A90TJ149G, 5-[[(3S,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-1,3-benzodioxole, DTXSID90878472, 5-(((3S,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro(3,4-c)furan-6-yl)oxy)-1,3-benzodioxole, RefChem:49742, DTXCID301323428, MFCD04112844, 1,3-Benzodioxole,5-[4-(1,3-benzodioxol-5-yloxy)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-,(1S,3aR,4R,6aR)-, UNII-7A90TJ149G, Sesamolin (Standard), SESAMOLIN [MI], AI3-20978, SCHEMBL163696, orb1301246, orb3140950, CHEMBL2059646, SCHEMBL29355027, HY-N0809R, MSK5402, CHEBI:175751, HY-N0809, EBC-24057, AKOS030573689, FS46647, 5-[(1S,3aR,4R,6aR)-4-(2H-1,3-benzodioxol-5-yloxy)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole, AC-35092, AS-74827, DA-67550, CS-0009814, NS00096654, A1-06842, Q15720551, (1S,3AR,4R,6AR)-5-(4-(1,3-BENZODIOXOL-5-YLOXY)TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1-YL)-1,3-BENZODIOXOLE, 1,3-BENZODIOXOL-5-YL (1R,3AR,4S,6AR)-4-(1,3-BENZODIOXOL-5-YL)PERHYDROFURO(3,4-C)FURAN-1-YL ETHER, 1,3-Benzodioxole, 5-(4-(1,3-benzodioxol-5-yloxy)tetrahydro-1H,3H-furo(3,4-c)furan-1-yl)-, (1S-(1alpha,3a alpha,4alpha,6a alpha))-, 1,3-benzodioxole, 5-[4-(1,3-benzodioxol-5-yloxy) tetrahydro-1H,3H-furo[3,4-c]furan-1-yl],1S-(1,3,4,6alpha), 5-[(1S,3aR,4R,6aR)-4-(1,3-dioxaindan-5-yloxy)-hexahydrofuro[3,4-c]furan-1-yl]-1,3-dioxaindane, 5-[[(3S,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrouro[3,4-c]uran-6-yl]oxy]-1,3-benzodioxole, 5-{(1S,3aR,4R,6aR)-4-[(2H-1,3-Benzodioxol-5-yl)oxy]tetrahydro-1H,3H-furo[3,4-c]furan-1-yl}-2H-1,3-benzodioxole
Theoretical properties:
molecular_formula: C20H18O7
molecular_weight: 370.4 g/mol
exact_mass: 370.10525291 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 3
heavy_atom_count: 27
topological_polar_surface_area: 64.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Sesamolin is a member of benzodioxoles.
chembl: SESAMOLIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Sesamolin is a lignan isolated from sesame oil. Sesamin and sesamolin are minor components of sesame oil.
Compound: Gmelanone
SMILES: O=C1[C@]2(OC[C@@H]1[C@@H](c3cc4OCOc4cc3)OC2)c5cc6OCOc6cc5
InChIKey: NNFGXXXVGRYOSF-CFSSXQINSA-N
Synonyms: Gmelanone, SCHEMBL31427483, DTXSID401031412
Theoretical properties:
molecular_formula: C20H16O7
molecular_weight: 368.3 g/mol
exact_mass: 368.08960285 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 2
heavy_atom_count: 27
topological_polar_surface_area: 72.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Gmelanone is a lignan found in the heartwood of Gmelina arborea.  Arboreol can be transformed by acid catalysis into gmelanone.
Compound: DTXSID20284289
SMILES: O1C(c2cc(OC)c(OC)cc2)C3COC(C3(C1)O)c4cc(OC)c(OC)cc4
InChIKey: MEIWPHMJWJAVIY-UHFFFAOYSA-N
Synonyms: DTXSID20284289, 1,4-bis(3,4-dimethoxyphenyl)dihydro-1h,3h-furo[3,4-c]furan-3a(4h)-ol, 1,4-Bis(3,4-dimethoxyphenyl)dihydro-1h,3h-furo(3,4-c)furan-3a(4h)-ol, RefChem:1053206, DTXCID90235440, NSC36565, Compound NP-004446, MLS000863562, CHEMBL151210, MEGxp0_001305, SCHEMBL26186889, ACon1_001274, CHEBI:193020, HMS2269J13, NSC404536, AKOS040739799, NCGC00169510-01, SMR000440702, BRD-A78568711-001-01-8, Q15720549, 3,6-bis(3,4-dimethoxyphenyl)-3,4,6,6a-tetrahydro-1H-uro[3,4-c]uran-3a-ol
Theoretical properties:
molecular_formula: C22H26O7
molecular_weight: 402.4 g/mol
exact_mass: 402.16785316 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 6
heavy_atom_count: 29
topological_polar_surface_area: 75.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Gmelinol is a lignan.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Monacolin J
SMILES: O=C1O[C@@H](C[C@H](C1)O)CC[C@@H]2[C@@H]3C(C=C[C@@H]2C)=C[C@H](C)C[C@@H]3O
InChIKey: ZDFOBOYQVYMVCW-IRUSZSJRSA-N
Synonyms: Monacolin J, 79952-42-4, Lovastatin Diol Lactone, P5IQ0SI56N, CHEBI:79034, DTXSID801031414, 2H-Pyran-2-one, 6-(2-(1,2,6,7,8,8a-hexahydro-8-hydroxy-2,6-dimethyl-1-naphthalenyl)ethyl)tetrahydro-4-hydroxy-, RefChem:159417, DTXCID501518190, Antibiotic MB 530A, 6(R)-[2-(8(S)-Hydroxy]-2(S),6(R)-dimethyl-1,2,6,7,8,8a(R)-hexahydro-1(S)-naphthyl]ethyl-4(R)-hydroxy-3,4,5,6-tetrahydro-2H-pyran-2-one, Lovastatin Lactone Diol, Simvastatin EP Impurity H, UNII-P5IQ0SI56N, monakolin j, (4R,6R)-4-Hydroxy-6-(2-((1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl)tetrahydro-2H-pyran-2-one, (4R,6R)-4-hydroxy-6-{2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl}tetrahydro-2H-pyran-2-one, (4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one, Lovastatin Diol Lactone ((4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-1,2,6,7,8,8a-Hexahydro-8-hydroxy-2,6-dimethyl-1-naphthalenyl]ethyl]tetrahydro-4-hydroxy-2H-pyran-2-one), monacolin J lactone, Antibiotic MB 530A;Lovastatin diol lactone, orb1309400, SCHEMBL1820283, GLXC-19242, (4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxy-tetrahydropyran-2-one, AKOS022183350, ES-2535, FH24175, DA-75089, HY-104051, CS-0027590, G13581, F601151, Q15720548, (4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-1,2,6,7,8,8a-Hexahydro-8-hydroxy-2,6-dimethyl-1-naphthalenyl]ethyl]tetrahydro-4-hydroxy-2H-pyran-2-o ne, 2H-PYRAN-2-ONE, 6-(2-((1S,2S,6R,8S,8AR)-1,2,6,7,8,8A-HEXAHYDRO-8-HYDROXY-2,6-DIMETHYL-1-NAPHTHALENYL)ETHYL)TETRAHYDRO-4-HYDROXY-, (4R,6R)-, 6(R)-[2-(8(S)-Hydroxy]-2(S),6(R)-dimethyl-1,2,6,7,8,8a(R)-hexahydro-1(S)-naphthyl]ethyl-4(R)-hydroxy-3,4,5,6-tetrahydro-2H-pyran-2-o ne
Theoretical properties:
molecular_formula: C19H28O4
molecular_weight: 320.4 g/mol
exact_mass: 320.19875937 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 23
topological_polar_surface_area: 66.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Monacolin J is a polyketide that is monacolin L bearing an additional hydroxy substituent at position 8. It has a role as an antimicrobial agent, an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor and a fungal metabolite. It is a member of hexahydronaphthalenes, a polyketide, a secondary alcohol, a carbobicyclic compound and a member of 2-pyranones. It is functionally related to a monacolin L.
chebi: A polyketide that is monacolin L bearing an additional hydroxy substituent at position 8.
wikipedia: Monacolin J is a statin made by red yeast rice. Monacolin J is a precursor to simvastatin and has potential neuroprotective activities.
It can be produced by total mycosynthesis.
Compound: Kaempferol 3-alpha-L-arabinofuranoside
SMILES: O=c1c(OC2OC(CO)C(C2O)O)c(oc3c1c(O)cc(c3)O)-c4ccc(O)cc4
InChIKey: POQICXMTUPVZMX-UHFFFAOYSA-N
Synonyms: Kaempferol 3-alpha-L-arabinofuranoside, Euglanin, 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one, Juglanin?, SCHEMBL30637478, CHEBI:178157, Kaempferol 3-a-L-arabinofuranoside, 3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Theoretical properties:
molecular_formula: C20H18O10
molecular_weight: 418.3 g/mol
exact_mass: 418.08999677 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 4
heavy_atom_count: 30
topological_polar_surface_area: 166 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 224 - 225 °C
Descriptions:
pubchem: Kaempferol 3-alpha-L-arabinofuranoside is a glycoside and a member of flavonoids.
wikipedia: Kaempferol-3-O-rutinoside is a bitter-tasting flavonol glycoside. It can be isolated from the rhizomes of the fern Selliguea feei.
Compound: Taxillusin
SMILES: O=C1c2c(O[C@@H]([C@H]1O[C@@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)COC(=O)c4cc(O)c(O)c(c4)O)c5cc(O)c(O)cc5)cc(O)cc2O
InChIKey: XUJNKPZDIVKHBE-GKOVUGPKSA-N
Synonyms: Taxillusin, ((2R,3R,4S,5R,6S)-6-(((2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)oxy)-3,4,5-trihydroxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoic acid, ((2R,3S,4S,5R,6S)-6-(((2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl)oxy)-3,4,5-trihydroxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate, [(2R,3R,4S,5R,6S)-6-{[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoic acid, [(2R,3S,4S,5R,6S)-6-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate, RefChem:187576, 66656-93-7, SCHEMBL30083355, DTXSID501031415
Theoretical properties:
molecular_formula: C28H26O16
molecular_weight: 618.5 g/mol
exact_mass: 618.12208474 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 10
hydrogen_bond_acceptor_count: 16
rotatable_bond_count: 7
heavy_atom_count: 44
topological_polar_surface_area: 273 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Taxillusin is a flavonol found in the parasitic plant Taxillus kaempferi.  It is a galloylated 3-O-glucoside of quercetin.
Compound: ACETOACETANILIDE
SMILES: O=C(Nc1ccccc1)CC(=O)C
InChIKey: DYRDKSSFIWVSNM-UHFFFAOYSA-N
Synonyms: ACETOACETANILIDE, 3-Oxo-N-phenylbutanamide, 102-01-2, Butanamide, 3-oxo-N-phenyl-, Acetoacetic anilide, Acetylacetanilide, Acetoacetamidobenzene, N-Phenylacetoacetamide, Acetoacetic acid anilide, Acetoacetylaniline, Acetoacetanilid, N-(Acetylacetyl)aniline, Acetanilide, 2-acetyl-, USAF EK-1239, beta-Ketobutyranilide, 1-(Phenylcarbamoyl)-2-propanone, Anilid kyseliny acetoctove, ((Acetoacetyl)amino)benzene, alpha-Acetyl-N-phenylacetamide, N-Phenyl-3-oxobutanamide, W35JB9PY3X, DTXSID0024397, Butanoic acid, 3-oxo-, amide, N-phenyl-, NSC-2656, N-(ACETOACETYL)ANILINE, DTXCID504397, 1-(PHENYLAMINO)-1,3-BUTANEDIONE, 4-(PHENYLAMINO)-2,4-BUTANEDIONE, [(Acetoacetyl)amino]benzene, alpha-Acetylacetanilide, RefChem:552364, 202-996-4, .alpha.-Acetylacetanilide, NSC 2656, MFCD00008780, .alpha.-Acetyl-N-phenylacetamide, .beta.-Ketobutyranilide, 86349-51-1, 3-Oxo-N-phenylbutyramide, 2-acetylacetanilide, CAS-102-01-2, CCRIS 4534, HSDB 2669, Anilid kyseliny acetoctove [Czech], EINECS 202-996-4, 3-oxo-N-phenyl-butanamide, 3-oxo-N-phenyl-butyramide, UNII-W35JB9PY3X, Acetoacetonilide, AI3-00854, ACETOACETAILIDE, Acetoacetylaminobenzene, N-Phenyl-3-ketobutanamide, Acetoacetanilide, >=98%, EC 202-996-4, WLN: 1V1VMR, AcetessigsA currencyureanilid, SCHEMBL14914, ACETOACETANILIDE [MI], N-PHENYLACETYLACETAMIDE, Acetoacetanilide, >=99.5%, ACETOACETANILIDE [HSDB], alpha-acetyl-N-phenyl-acetamide, Butanamide, 3-oxo-N-phenyl-, labeled with carbon-14, SCHEMBL9395444, .ALPHA.-KETOBUTYRANILIDE, CHEMBL1604429, SCHEMBL11784915, NSC2656, STR00568, Tox21_201405, Tox21_303279, SBB003774, STK301287, (1E)-3-Oxo-N-phenylbutanimidic acid, AKOS000119678, EBC-535089, FA38887, NCGC00091590-01, NCGC00091590-02, NCGC00091590-03, NCGC00257189-01, NCGC00258956-01, DB-318542, A0046, NS00003886, ST45138008, EN300-17592, F86391, F234849, Q15720542, Z56968279, F0001-0065, 1-(PHENYLAMINO)-1,3-1-(PHENYLCARBAMOYL)-2-PROPANONE, InChI=1/C10H11NO2/c1-8(12)7-10(13)11-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,13
Theoretical properties:
molecular_formula: C10H11NO2
molecular_weight: 177.20 g/mol
exact_mass: 177.078978594 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 13
topological_polar_surface_area: 46.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: WHITE CRYSTALLINE SOLID
color: WHITE CRYSTALLINE SOLID
boiling_point: Decomposes (NTP, 1992)
melting_point: 187 °F (NTP, 1992)
density: 1.26 at 68 °F (NTP, 1992) - Denser than water; will sink
solubility: less than 1 mg/mL at 70 °F (NTP, 1992)
flash_point: 325 °F (NTP, 1992)
vapor_pressure: 0.01 mmHg at 68 °F (NTP, 1992)
Descriptions:
wikipedia: Acetoacetanilide is an organic compound with the formula CH3C(O)CH2C(O)NHC6H5.  It is the acetoacetamide derivative of aniline.  It is a white solid that is poorly soluble in water.  This chemical and many related compounds (prepared from various aniline derivatives) are used in the production of organic pigments called arylide yellows, one example being Pigment Yellow 74.
Compound: 3-Methyl-2-pentanone
SMILES: O=C(C(CC)C)C
InChIKey: UIHCLUNTQKBZGK-UHFFFAOYSA-N
Synonyms: 3-Methyl-2-pentanone, 565-61-7, 3-METHYLPENTAN-2-ONE, Methyl sec-butyl ketone, 2-Pentanone, 3-methyl-, sec-Butyl methyl ketone, Methyl 1-methylpropyl ketone, EINECS 209-282-1, NSC 66492, DTXSID4021634, DTXCID801634, UIHCLUNTQKBZGK-UHFFFAOYSA-, EC 209-282-1, 3Methylpentan2one, 2Pentanone, 3methyl, Methyl secbutyl ketone, secButyl methyl ketone, RefChem:504302, Methyl 1methylpropyl ketone, 209-282-1, InChI=1/C6H12O/c1-4-5(2)6(3)7/h5H,4H2,1-3H3, MFCD00009336, 3-methyl-pentan-2-one, NSC-66492, (S)-3-Methyl-2-pentanone, methylethylacetone, sec-C4H9COCH3, S6QAE3S2Z8, (R)-3-Methyl-2-pentanone, Clavulanic acid Impurity 15, SCHEMBL93407, (3R)-3-methylpentan-2-one, SCHEMBL131165, SCHEMBL131555, SCHEMBL425852, SCHEMBL515493, 3-Methyl-2-pentanone, 99%, SCHEMBL8862224, SCHEMBL9021666, CHEMBL3182903, SCHEMBL18335388, SCHEMBL18335406, (+/-)-3-Methyl-2-pentanone, CHEBI:195650, 3-Methyl-2-pentanone, (+/-)-, NSC66492, Tox21_200530, LMFA12000027, MFCD24690458, MSK158339, AKOS009031605, MSK158339-100B, NCGC00248679-01, NCGC00258084-01, AS-31209, CAS-565-61-7, SY369041, SY375940, DB-052938, M0388, NS00004347, EN300-19776, F386814, 3-Methyl-2-pentanone Solution in Acetone, 100ug/mL, Q15720827
Theoretical properties:
molecular_formula: C6H12O
molecular_weight: 100.16 g/mol
exact_mass: 100.088815002 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 7
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 11.6 [mmHg]
Descriptions:
pubchem: 3-Methylpentan-2-one is a ketone.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 3-Methyl-2-pentanone (methyl sec-butyl ketone) is an aliphatic ketone and isomer of 2-hexanone.
Compound: Topiroxostat
SMILES: N#Cc1nccc(c1)-c2n[nH]c(n2)-c3ccncc3
InChIKey: UBVZQGOVTLIHLH-UHFFFAOYSA-N
Synonyms: Topiroxostat, 577778-58-6, 4-(5-PYRIDIN-4-YL-1H-1,2,4-TRIAZOL-3-YL)PYRIDINE-2-CARBONITRILE, FYX-051, uriadec, 0J877412JV, 4-(5-(Pyridin-4-yl)-1h-1,2,4-triazol-3-yl)pyridine-2-carbonitrile, DTXSID80206462, 4-[5-(pyridin-4-yl)-1H-1,2,4-triazol-3-yl]pyridine-2-carbonitrile, 4-(5-pyridin-4-yl-1H-(1,2,4) triazol-3-yl)pyridine-2-carbonitrile, topiroxostatum, RefChem:898615, DTXCID80128953, FYX 051, topiloric, Topiroxostat [INN], MFCD17167057, 4-(5-(pyridin-4-yl)-1H-1,2,4-triazol-3-yl)picolinonitrile, CHEMBL1078685, 4-(3-(Pyridin-4-yl)-1H-1,2,4-triazol-5-yl)picolinonitrile, 5-(2-cyano-4-pyridyl)-3-(4-pyridyl)-1,2,4-triazole, 4-[5-(4-Pyridyl)-1H-1,2,4-triazol-3-yl]pyridine-2-carbonitrile, 2-Pyridinecarbonitrile, 4-[5-(4-pyridinyl)-1H-1,2,4-triazol-3-yl]-, UNII-0J877412JV, Uriadec (TN), Topiroxostat (Standard), Topiroxostat (JAN/INN), TOPIROXOSTAT [MI], TOPIROXOSTAT [JAN], Topiroxostat(FYX-051)?, SCHEMBL860420, TOPIROXOSTAT [WHO-DD], orb1305544, SCHEMBL4680577, SCHEMBL18056618, SCHEMBL29403929, GTPL10592, C13H8N6, UBVZQGOVTLIHLH-UHFFFAOYSA-N, GLXC-06067, HMS5082G03, EX-A1197, BDBM50267750, BDBM50311275, HY-14874R, MSK160033, s3719, 4-[5-PYRIDIN-4-YL-1H-[1,2,4]TRIAZOL-3-YL]-PYRIDINE-2-CARBONITRILE, AKOS026750465, AKOS026751485, CCG-266938, CS-2033, DB01685, NCGC00378610-01, NCGC00378610-02, AC-30740, AS-56359, HY-14874, SY116097, NS00070900, A11261, D09786, F511535, BRD-K77561571-001-01-1, Q15725832
Theoretical properties:
molecular_formula: C13H8N6
molecular_weight: 248.24 g/mol
exact_mass: 248.08104428 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 19
topological_polar_surface_area: 91.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: TOPIROXOSTAT is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Topiroxostat (INN; trade names Topiloric, Uriadec) is a drug for the treatment of gout and hyperuricemia.  It was approved for use in Japan in June 2013.
Topiroxostat is a xanthine oxidase inhibitor which reduces serum urate levels.
Compound: antrocamphin B
SMILES: O=C(C#Cc1c(OC)cc(OC)c(c1C)OC)C
InChIKey: IKGSJDIGQRJKDN-UHFFFAOYSA-N
Synonyms: antrocamphin B, 4-(3,4,6-trimethoxy-2-methylphenyl)but-3-yn-2-one, 945622-08-2, RefChem:113251, 9W9P6W6C4R, CHEMBL229342, SCHEMBL29936254, CHEBI:227882, DTXSID201031416, 4-(3,4,6-Trimethoxy-2-methylphenyl)-3-butyn-2-one, Q16829067, 3-Butyn-2-one, 4-(3,4,6-trimethoxy-2-methylphenyl)-
Theoretical properties:
molecular_formula: C14H16O4
molecular_weight: 248.27 g/mol
exact_mass: 248.10485899 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 18
topological_polar_surface_area: 44.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Antrocamphin B is a member of methoxybenzenes.
chembl: ANTROCAMPHIN B is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Antrocamphin B is an unusual chemical compound isolated from Taiwanofungus camphoratus. Antrocamphin B is a congener of antrocamphin A.