JAZL/ChemGist-CHON huggingface dataset:
Compound: BENZOIC ANHYDRIDE
SMILES: O=C(OC(=O)c1ccccc1)c2ccccc2
InChIKey: CHIHQLCVLOXUJW-UHFFFAOYSA-N
Synonyms: BENZOIC ANHYDRIDE, 93-97-0, Benzoyl benzoate, Benzoyl anhydride, Benzoic acid, anhydride, Benzoylbenzoate, 9K7X34FOV2, DTXSID1029122, NSC-37116, DTXCID509122, CHEBI:38815, RefChem:118511, 202-291-1, benzoic acid anhydride, MFCD00003073, Phenyl anhydride, Benzoesaeureanhydrid, phenylcarbonyl benzoate, Benzoic Anhydride (>90%), EINECS 202-291-1, NSC 37116, UNII-9K7X34FOV2, AI3-03698, Benzoic acid, 1,1'-anhydride, Phenyl anhydride #, Bz2O, Bis(phenylcarbonyl)ether, (PhCO)2O, Benzoic anhydride, >=95%, SCHEMBL52413, BENZOIC ANHYDRIDE [MI], SCHEMBL9853796, CHEMBL3185530, HY-Y1374, NSC37116, Tox21_200829, SBB067197, STL445520, AKOS000121027, FB07688, CAS-93-97-0, NCGC00248845-01, NCGC00258383-01, BS-18261, B0078, CS-0017826, NS00039830, EN300-19689, D72527, Benzoic anhydride, Vetec(TM) reagent grade, 89%, F106400, Q11567424, F0898-0250, InChI=1/C14H10O3/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h1-10
Theoretical properties:
molecular_formula: C14H10O3
molecular_weight: 226.23 g/mol
exact_mass: 226.062994177 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 17
topological_polar_surface_area: 43.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Benzoic anhydride is an acyclic carboxylic anhydride. It is functionally related to a benzoic acid.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Benzoic anhydride is the organic compound with the formula (C6H5CO)2O.  It is the acid anhydride of benzoic acid and the simplest symmetrical aromatic acid anhydride. It is a white solid.
Compound: 152623-93-3
SMILES: O1c2c(ccc(c2)CC(N)C)CC1
InChIKey: VRNGXHJGMCJRSQ-UHFFFAOYSA-N
Synonyms: 152623-93-3, 6-(2-Aminopropyl)-2,3-dihydrobenzofuran, 6-Nprop-dbf, 4-Desoxy-MDA, 6-APDB, EMA-3, O72F3CP4O8, J3.334.443K, DTXSID60934559, RefChem:103991, DTXCID901363206, 1-(2,3-dihydro-1-benzofuran-6-yl)propan-2-amine, 6-Benzofuranethanamine,2,3-dihydro-a-methyl-, UNII-O72F3CP4O8, CHEMBL124055, SCHEMBL2562965, AKOS025294580, AC-8814, 6-(2-aminopropyl)2,3-dihydrobenzofuran, PD047535, NS00017538, Q4641530, 6-BENZOFURANETHANAMINE, 2,3-DIHYDRO-.ALPHA.-METHYL-, (+/-)-
Theoretical properties:
molecular_formula: C11H15NO
molecular_weight: 177.24 g/mol
exact_mass: 177.115364102 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 13
topological_polar_surface_area: 35.3 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: The substituted methylenedioxyphenethylamines (abbreviated as MDxx) represent a diverse chemical class of compounds derived from phenethylamines. This category encompasses numerous psychoactive substances with entactogenic, psychedelic, and/or stimulant properties, in addition to entheogens. These compounds find application as research chemicals, designer drugs, and recreational drugs.
The base compound of the MDxx class is 3,4-methylenedioxyphenethylamine (MDPEA), and the prototypical agent of this class is 3,4-methylenedioxy-N-methylamphetamine (MDMA; "ecstasy"). Other notable MDxx class substances include 3,4-methylenedioxyamphetamine (MDA), 3,4-methylenedioxy-N-ethylamphetamine (MDEA; "Eve"), N-methyl-1,3-benzodioxolylbutanamine (MBDB; "Eden"), and 3,4-methylenedioxy-N-methylcathinone (βk-MDMA; "Methylone"). There are also cyclized phenethylamine MDxx compounds, such as MDAI, MDAT, MDPV, MDPM, and MDMAR.
Compound: Cafaminol
SMILES: O=c1n(c(=O)c2n(C)c(nc2n1C)N(CCO)C)C
InChIKey: ZGNRRVAPHPANFI-UHFFFAOYSA-N
Synonyms: Cafaminol, 30924-31-3, Cafaminolum, 8-((2-Hydroxyethyl)methylamino)caffeine, 0L1S25NC1L, DTXSID60184916, RefChem:122653, DTXCID00107407, 250-390-3, Cafaminol [INN], Methylcoffanolamine, Rhinoptil, 8-[2-hydroxyethyl(methyl)amino]-1,3,7-trimethylpurine-2,6-dione, Rhinetten, Cafaminolum [INN-Latin], 8-((2-hydroxyethyl)(methyl)amino)-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione, 8-(beta-Oxyethyl)methylaminocaffeine, EINECS 250-390-3, BRN 0294509, UNII-0L1S25NC1L, beta-(Caffeino-(8))-beta-methylaminoethanol, 8-[(2-hydroxyethyl)(methyl)amino]-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione, 8-(beta-Oxyaethyl)-methylaminocoffein [German], 8-(beta-Oxyaethyl)-methylaminocoffein, 8-(N-(2-Hydroxyethyl)methylamino)-1,3,7-trimethylxanthin, CAFAMINOL [MI], CAFAMINOL [MART.], 8-(N-(2-Hydroxyethyl)-N-methylamino)-1,3,7-trimethyl-2,6(1H,3H)-purindion, CAFAMINOL [WHO-DD], 3,7-Dihydro-8-((2-hydroxyethyl)methylamino)-1,3,7-trimethyl-1H-purine-2,6-dione, SCHEMBL250277, CAFFEINE, 8-((2-HYDROXYETHYL)METHYLAMINO)-, orb1702460, CHEMBL2104570, CHEBI:135099, ZGNRRVAPHPANFI-UHFFFAOYSA-N, AKOS024365336, CS-0026427, NS00010252, ST50998251, SR-01000945253, Q5017080, SR-01000945253-1, 8-[(2-hydroxyethyl)methylamino]-1,3,7-trimethyl-1,3,7-trihydropurine-2,6-dione
Theoretical properties:
molecular_formula: C11H17N5O3
molecular_weight: 267.28 g/mol
exact_mass: 267.13313942 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 19
topological_polar_surface_area: 81.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cafaminol is an oxopurine.
chembl: CAFAMINOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Cafaminol (brand names Rhinetten, Rhinoptil), also known as methylcoffanolamine, is a vasoconstrictor and anticatarrhal of the methylxanthine family related to caffeine which is used as a nasal decongestant in Germany. It was introduced in 1974 and was still in use as of 2000.
Compound: Ciladopa
SMILES: O=c1c(N2CCN(C[C@@H](O)c3cc(OC)c(OC)cc3)CC2)ccccc1
InChIKey: SGEKLKJQLHJVDK-LJQANCHMSA-N
Synonyms: Ciladopa, 80109-27-9, Ciladopum, AY-27110 FREE BASE, D09L486R3J, 2,4,6-Cycloheptatrien-1-one, 2-(4-(2-(3,4-dimethoxyphenyl)-2-hydroxyethyl)-1-piperazinyl)-, (S)-, 2-(4-(2-(3,4-dimethoxyphenyl)-2-hydroxyethyl)-1-piperazinyl)-2,4,6-cycloheptatrien-1-one, RefChem:126126, Ciladopum [Latin], Ciladopa [INN:BAN], UNII-D09L486R3J, CILADOPA [INN], orb1740804, SCHEMBL1404233, CHEMBL2110793, DTXSID101024642, BDBM50452267, Q5119928, (-)-(S)-2-(4-(.BETA.-HYDROXY-3,4-DIMETHOXYPHENETHYL)-1-PIPERAZINYL)-2,4,6-CYCLOHEPTATRIEN-1-ONE, 2-{4-[(2S)-2-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]-1-piperazinyl}-2,4,6-cycloheptatrien-1-one
Theoretical properties:
molecular_formula: C21H26N2O4
molecular_weight: 370.4 g/mol
exact_mass: 370.18925731 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 6
heavy_atom_count: 27
topological_polar_surface_area: 62.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: CILADOPA is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Ciladopa (developmental code name AY-27,110) is a dopamine agonist with a similar chemical structure to dopamine. It was under investigation as an antiparkinsonian agent but was discontinued due to concerns of tumorogenesis in rodents.
Compound: meta-hydroxyphenylhydracrylic acid
SMILES: O=C(O)C(c1cc(O)ccc1)CO
InChIKey: DGBMCKWHCNMPPE-UHFFFAOYSA-N
Synonyms: meta-hydroxyphenylhydracrylic acid, 3-hydroxy-2-(3-hydroxyphenyl)propanoic acid, ET93YCZ5MJ, 64662-02-8, CHEBI:78336, 3-Hydroxy-alpha-(hydroxymethyl)benzeneacetic acid, Benzeneacetic acid, 3-hydroxy-alpha-(hydroxymethyl)-, 3-HYDROXY-.ALPHA.-(HYDROXYMETHYL)BENZENEACETIC ACID, BENZENEACETIC ACID, 3-HYDROXY-.ALPHA.-(HYDROXYMETHYL)-, RefChem:201630, starbld0046854, UNII-ET93YCZ5MJ, Meta-hydroxyphenylhydracrylate, m-hydroxyphenylhydracrylic acid, SCHEMBL4957164, SCHEMBL31188945
Theoretical properties:
molecular_formula: C9H10O4
molecular_weight: 182.17 g/mol
exact_mass: 182.05790880 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 13
topological_polar_surface_area: 77.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Meta-hydroxyphenylhydracrylic acid is a hydroxy monocarboxylic acid that is propionic acid substituted by a hydroxy group at position 3 and a 3-hydroxyphenyl group at position 2. It is a metabolite of flavonoids and has been identified as one of the major phenolic acids in human urine. It has a role as a human xenobiotic metabolite. It is a member of phenols and a hydroxy monocarboxylic acid. It is functionally related to a propionic acid.
chebi: A hydroxy monocarboxylic acid that is propionic acid substituted by a hydroxy group at position 3 and a 3-hydroxyphenyl group at position 2. It is a metabolite of flavonoids and has been identified as one of the major phenolic acids in human urine.
wikipedia: meta-Hydroxyphenylhydracrylic acid is a metabolite in the degradation of (+)-catechin in the crab-eating macaque (Macaca irus) excreted in the urine. It is also a substance found in human urine.
Compound: PIROLATE
SMILES: O=c1nc([nH]c2c1cc3cc(OC)c(cc3n2)OC)C(=O)OCC
InChIKey: KIDJDJMACBOHKQ-UHFFFAOYSA-N
Synonyms: PIROLATE, 55149-05-8, Pirolato, CP-32,387, Pirolatum, CP-32387, NSC-355079, 2LF7L6QD58, DTXSID50203660, Ethyl 1,4-dihydro-7,8-dimethoxy-4-oxopyrimido(4,5-b)quinoline-2-carboxylate, Pyrimido(4,5-b)quinoline-2-carboxylic acid, 1,4-dihydro-7,8-dimethoxy-4-oxo-, ethyl ester, Ethyl 1,4-dihydro-7,8-dimethoxy-4-oxopyrimido[4,5-b]quinoline-2-carboxylate, RefChem:1096356, DTXCID80126151, NSC355079, Ethyl 7,8-dimethoxypyrimido(4,5-b)quinolin-4(3H)-one-2-carboxylate, Pirolate [USAN:INN], Pirolatum [INN-Latin], Pirolato [INN-Spanish], NSC 355079, UNII-2LF7L6QD58, ethyl 7,8-dimethoxypyrimido[4,5-b]quinolin-4(3H)-one-2-carboxylate, CID 5361200, PIROLATE [USAN], Pirolate (USAN/INN), PIROLATE [INN], ethyl 7,8-dimethoxy-4-oxo-1H-pyrimido[4,5-b]quinoline-2-carboxylate, 1,4-Dihydro-7,8-dimethoxy-4-oxopyrimido[4,5-b]quinoline-2-carboxylic acid ethyl ester, CHEMBL88691, SCHEMBL636751, orb1706789, SCHEMBL11546568, KIDJDJMACBOHKQ-UHFFFAOYSA-N, FCA14905, ethyl 7,8-dimethoxy-4-oxo-10H-pyrimido[4,5-b]quinoline-2-carboxylate, AKOS040742422, DA-56900, HY-100280, CS-0018432, NS00122843, D05508, Q7198071, Pyrimido[4, 1,4-dihydro-7,8-dimethoxy-4-oxo-, ethyl ester, Ethyl 1,8-dimethoxy-4-oxopyrimide[4,5-b]quinoline-2-carboxylate, ethyl 4-hydroxy-7,8-dimethoxy-pyrimido[4,5-b]quinoline-2-carboxylate, Ethyl 4-hydroxy-7,8-dimethoxypyrimido[4,5-b]quinoline-2-carboxylate, ethyl 7,8-dimethoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate, ethyl 7,8-dimethoxy-pyrimido[4,5-b]quinolin-4(3H)-one-2-carboxylate, Ethyl 7,8-dimethoxypyrimido-[4,5-b]quinolin-4(3H)-one-2-carboxylate, Ethyl 7,8-dimethoxy-4-oxo-1,4-dihydropyrimido[4,5-b]quinoline-2-carboxylate, ETHYL 7,8-DIMETHOXY-4-OXO-3,4-DIHYDROPYRIMIDO[4,5-B]QUINOLINE-2-CARBOXYLATE
Theoretical properties:
molecular_formula: C16H15N3O5
molecular_weight: 329.31 g/mol
exact_mass: 329.10117059 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 5
heavy_atom_count: 24
topological_polar_surface_area: 99.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: PIROLATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Pirolate (CP-32,387) is an antihistamine drug with a tricyclic chemical structure which was patented as an "antiallergen". It was never marketed and there are very few references to it in the literature.
Compound: PIRQUINOZOL
SMILES: O=c1n2nc(CO)cc2c3ccccc3[nH]1
InChIKey: XLUKOGNIEDDIMV-UHFFFAOYSA-N
Synonyms: PIRQUINOZOL, 65950-99-4, Pirquinozolum, SQ 13847, SQ-13847, D16HG4V2UC, SO-13847, 2-(Hydroxymethyl)pyrazolo(1,5-c)quinazolin-5(6H)-one, 2-(Hydroxymethyl)pyrazolo[1,5-c]quinazolin-5(6H)-one, DTXSID00984432, RefChem:929353, DTXCID601514660, Pyrazolo(1,5-c)quinazolin-5(6H)-one, 2-(hydroxymethyl)-, UNII-D16HG4V2UC, Pirquinozolum [INN-Latin], Pirchinozol, Pirquinozol [USAN:INN:BAN], 2-(Hydroxymethyl)pyrazolo[1,5-c]quinazolin-5(6H)-one; SQ 13847, PIRQUINOZOL [INN], Pirquinozol (USAN/INN), PIRQUINOZOL [USAN], PIRQUINOZOL [MART.], SCHEMBL635679, orb2814553, CHEMBL2106923, SCHEMBL11282163, 2-(hydroxymethyl)-5H,6H-pyrazolo[1,5-c]quinazolin-5-one, NWBWCIIOWVCASN-UHFFFAOYSA-N, XLUKOGNIEDDIMV-UHFFFAOYSA-N, QCA95099, EBC-12673, EX-A14328, HY-W721659, SO 13847, NS00121707, D05516, 2-Hydroxymethylpyrazolo[1,5-c]quinazoline-5-one, Q7198091, BRD-K63651590-001-01-3, 2-(hydroxymethyl)-6H-pyrazolo[1,5-c]quinazolin-5-one, 2-(hydroxymethyl)-pyrazolo[1,5-c]quinazolin-5(6H)-one, 2-(hydroxymethyl)pyrazolo-[1,5-c]quinazolin-5(6H)-one, 2-(hydroxymethyl)pyrazolo[1,5-c]-quinazolin-5(6H)-one, 2-(Hydroxymethyl)pyrazolo[1.5-c]quinazolin-5(6H)-one, HPQ
Theoretical properties:
molecular_formula: C11H9N3O2
molecular_weight: 215.21 g/mol
exact_mass: 215.069476538 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 16
topological_polar_surface_area: 67.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: PIRQUINOZOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Pirquinozol (SQ-13,847) is a drug which was investigated as an antiallergen and antiasthmatic agent in the early 1980s but was never marketed. Notably, pirquinozol is not an antihistamine, though it does block the release of histamine evoked by allergens, and it does not bind to β-adrenergic receptors either.
Compound: Atiprosine
SMILES: N1([C@H]2[C@H](N(CC)CC1)c3n(c4ccccc4c3C)CC2)C(C)C
InChIKey: WXNVFYIBELASJW-QUCCMNQESA-N
Synonyms: Atiprosine, Atiprosina, SCHEMBL1253232, CHEMBL2111172, Q4815834, (2S,7R)-3-ethyl-17-methyl-6-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),11,13,15-tetraene
Theoretical properties:
molecular_formula: C20H29N3
molecular_weight: 311.5 g/mol
exact_mass: 311.236147938 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 23
topological_polar_surface_area: 11.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ATIPROSIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
SMILES: O=C1O[C@@H]2C[C@@]3(O[C@@H]([C@@H](C)C=C3)[C@H](CC)C)O[C@@H](C2)CC=C([C@@H](O[C@@H]4O[C@H]([C@H](O[C@@H]5O[C@@H]([C@@H](NC)[C@@H](C5)OC)C)[C@H](C4)OC)C)[C@H](C=CC=C6[C@]7([C@H]1C=C([C@@H](O)[C@H]7OC6)C)O)C)C
InChIKey: CXEGAUYXQAKHKJ-WGKDHYQISA-N
Theoretical properties:
molecular_formula: C49H75NO13
molecular_weight: 886.1 g/mol
exact_mass: 885.52384145 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 14
rotatable_bond_count: 9
heavy_atom_count: 63
topological_polar_surface_area: 162 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 4-HO-alphaMT
SMILES: Oc1c2c([nH]cc2CC(N)C)ccc1
InChIKey: BYMNOLWNRCZVLJ-UHFFFAOYSA-N
Synonyms: 4-HO-alphaMT, 3-(2-aminopropyl)-1H-indol-4-ol, 3RP9EZV7GN, 15066-09-8, 4-Hydroxy-alpha-methyltryptamine, UNII-3RP9EZV7GN, 4-HO-.ALPHA.MT, SCHEMBL25169851, SCHEMBL29527324, DTXSID501029399, AKOS006322255, 4-HYDROXY-.ALPHA.-METHYLTRYPTAMINE, Q14664564
Theoretical properties:
molecular_formula: C11H14N2O
molecular_weight: 190.24 g/mol
exact_mass: 190.110613074 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 14
topological_polar_surface_area: 62 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 4-HO-αMT (developmental code name MP-14), also known as 4-hydroxy-α-methyltryptamine, is a psychedelic drug of the tryptamine and α-alkyltryptamine families. It is a close structural analogue of α-methyltryptamine (αMT) and produces similar effects to it, but with exacerbated side effects similarly to 5-MeO-αMT. The drug is taken orally.
Compound: 1,2,3,5-Benzenetetrol
SMILES: Oc1c(O)cc(O)cc1O
InChIKey: RDJUHLUBPADHNP-UHFFFAOYSA-N
Synonyms: 1,2,3,5-Benzenetetrol, 1,2,3,5-tetrahydroxybenzene, 5-hydroxypyrogallol, 6KQM6GV7J9, HYDROXYPHLOROGLUCINOL, CHEBI:16746, DTXSID90212812, RefChem:71350, DTXCID20135303, 634-94-6, benzene-1,2,3,5-tetrol, UNII-6KQM6GV7J9, benzene-1,2,3,5-tetraol, C03743, SCHEMBL67497, SCHEMBL2777389, SCHEMBL5391160, SCHEMBL7296012, RDJUHLUBPADHNP-UHFFFAOYSA-N, MFCD09955487, AKOS006312269, SY424890, Q3302015
Theoretical properties:
molecular_formula: C6H6O4
molecular_weight: 142.11 g/mol
exact_mass: 142.02660867 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 80.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 1,2,3,5-tetrahydroxybenzene is a benzenetetrol.
wikipedia: 1,2,3,5-Tetrahydroxybenzene is a benzenetetrol.
It is a metabolite in the degradation of 3,4,5-trihydroxybenzoate (gallic acid) by Eubacterium oxidoreducens.
The enzyme pyrogallol hydroxytransferase uses 1,2,3,5-tetrahydroxybenzene and 1,2,3-trihydroxybenzene (pyrogallol), whereas its two products are 1,3,5-trihydroxybenzene (phloroglucinol) and 1,2,3,5-tetrahydroxybenzene.
SMILES: O=C(O)/C(=C/C(=O)O)/C=C\C(=O)O
InChIKey: KJOVGYUGXHIVAY-BXTBVDPRSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: The 3-carboxy derivative of <i>cis</i>,<i>cis</i>-muconic acid.
Compound: NIFURQUINAZOL
SMILES: O=[N+]([O-])c1oc(-c2nc(N(CCO)CCO)c3ccccc3n2)cc1
InChIKey: AUEOHSUMWXAPBX-UHFFFAOYSA-N
Synonyms: NIFURQUINAZOL, Nifurquinazole, 5055-20-9, NF-1088, NF 1088, NSC-220589, 2-[2-hydroxyethyl-[2-(5-nitrofuran-2-yl)quinazolin-4-yl]amino]ethanol, 4-Bis(2-hydroxyethyl)amino-2-(5-nitro-2-furyl)quinazoline, 2,2'-((2-(5-Nitro-2-furyl)-4-quinazolinyl)imino)diethanol, Quinazoline, 4-bis(2-hydroxyethyl)amino-2-(5-nitro-2-furyl)-, 44E5RRL600, NSC220589, Ethanol, 2,2'-((2-(5-nitro-2-furanyl)-4-quinazolinyl)imino)bis-, Nifurquinazolum, Nifurchinazolo, Nifurchinazolo [DCIT], Nifurquinazol [USAN:INN], Nifurquinazolum [INN-Latin], NSC 22058, NSC 220589, BRN 1092044, 2,2'-[[2-(5-Nitro-2-furyl)-4-quinazolinyl]imino]diethanol, UNII-44E5RRL600, N-(2-(5-Nitro-2-furyl)-4-chinazolinyl)-2,2-iminodiethanol, NIFURQUINAZOL [INN], Nifurquinazol (USAN/INN), NIFURQUINAZOL [USAN], SCHEMBL193816, CHEMBL2107101, GTPL12344, DTXSID50198582, Ethanol, 2,2'-((2-(5-nitro-2-furyl)-4-quinazolinyl)imino)di-, ZINC00001810, FN161369, NS00120235, D05164, WLN: T66 BN DNJ EN2Q2Q C- BT5OJ ENW, Q15409366, Ethanol,2'-[[2-(5-nitro-2-furyl)-4-quinazolinyl]imino]di-, Ethanol,2'-[[2-(5-nitro-2-furanyl)-4-quinazolinyl]imino]bis-, 2,2'-{[2-(5-Nitrofuran-2-yl)quinazolin-4-yl]azanediyl}di(ethan-1-ol), 2-[2-hydroxyethyl-[2-(5-nitro-2-furyl)quinazolin-4-yl]amino]ethanol, Ethanol, 2,2'-[[2- (5-nitro-2-furanyl)-4-quinazolinyl]imino]bis-
Theoretical properties:
molecular_formula: C16H16N4O5
molecular_weight: 344.32 g/mol
exact_mass: 344.11206962 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 6
heavy_atom_count: 25
topological_polar_surface_area: 128 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: NIFURQUINAZOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Nifurquinazol (NF-1088) is an antibacterial agent of the nitrofuran class. It was never marketed.
Compound: LAVOLTIDINE
SMILES: O(c1cc(ccc1)CN2CCCCC2)CCCNc3nc(CO)nn3C
InChIKey: VTLNPNNUIJHJQB-UHFFFAOYSA-N
Synonyms: LAVOLTIDINE, Loxtidine, 76956-02-0, Lavoltidina, Loxtidinum, Loxtidina, Lavoltidinum, LOXOTIDINE, DTXSID0020785, AH-23844 FREE BASE, 1H-1,2,4-Triazole-3-methanol, 1-methyl-5-((3-(3-(1-piperidinylmethyl)phenoxy)propyl)amino)-, X16K5179V5, CHEBI:6550, [1-methyl-5-({3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}amino)-1H-1,2,4-triazol-3-yl]methanol, AH-23844, (1-methyl-5-((3-(3-(piperidin-1-ylmethyl)phenoxy)propyl)amino)-1H-1,2,4-triazol-3-yl)methanol, RefChem:152556, DTXCID80785, AH 23844, Loxtidine;AH-234844, [1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]methanol, Loxtidinum [Latin], Loxtidina [Spanish], Lavoltidine [INN:BAN], Lavoltidinum [INN-Latin], Lavoltidina [INN-Spanish], UNII-X16K5179V5, VTLNPNNUIJHJQB-UHFFFAOYSA-N, LAVOLTIDINE [INN], SCHEMBL1142, LAVOLTIDINE [WHO-DD], orb1707091, CHEMBL2110857, SCHEMBL30095469, AKOS040741942, DB12884, {1-methyl-5-[(3-{[3-(piperidin-1-ylmethyl)phenyl]oxy}propyl)amino]-1H-1,2,4-triazol-3-yl}methanol, {1-methyl-5-[(3-{3-[(piperidin-1-yl)methyl]phenoxy}propyl)amino]-1H-1,2,4-triazol-3-yl}methanol, DA-64885, HY-121450, CS-0082069, NS00068565, Q6694396, 1-METHYL-5-((3-((.ALPHA.-PIPERIDINO-M-TOLYL)OXY)PROPYL)AMINO)-1H-1,2,4-TRIAZOLE-3-METHANOL
Theoretical properties:
molecular_formula: C19H29N5O2
molecular_weight: 359.5 g/mol
exact_mass: 359.23212518 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 9
heavy_atom_count: 26
topological_polar_surface_area: 75.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Loxtidine is a triazole that consists of 1,2,4-triazole bearing a methyl substituent at position 1, a hydroxymethyl substituent at position 3 and a {3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}amino group at position 5. A highly potent and selective H2-receptor antagonist. It has a role as a H2-receptor antagonist. It is a primary alcohol, a member of piperidines, an aromatic ether and a member of triazoles.
chebi: A triazole that consists of 1,2,4-triazole bearing a methyl substituent at position 1, a hydroxymethyl substituent at position 3 and a {3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}amino group at position 5. A highly potent and selective H<small><sub>2</sub></small>-receptor antagonist.
chembl: LAVOLTIDINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Lavoltidine (INN, USAN, BAN; previously known as loxtidine; development code AH-23,844) is a highly potent and selective H2 receptor antagonist which was under development by Glaxo Wellcome (now GlaxoSmithKline) as a treatment for gastroesophageal reflux disease but was discontinued due to the discovery that it produced gastric carcinoid tumors in rodents.