JAZL/ChemGist-CHON huggingface dataset:
Compound: 1236566-87-2
SMILES: O=C(NC(C(=O)O)CCC(=O)O)c1ccc(NCc2nc3c(nc(N)nc3N)nc2)cc1
InChIKey: TVZGACDUOSZQKY-UHFFFAOYSA-N
Synonyms: 1236566-87-2, N-[4-[[(2,4-Diamino-6-pteridinyl)methyl]amino]benzoyl]glutamic acid, DTXSID10858993, N-(4-(((2,4-Diamino-6-pteridinyl)methyl)amino)benzoyl)glutamic acid, RefChem:1091200, DTXCID70209184, 4-Aminofolic acid; APGA, L-Glutamic acid, N-[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]-, 2-(4-((2,4-DIAMINOPTERIDIN-6-YL)METHYLAMINO)-BENZAMIDO)PENTANEDIOIC ACID, C19H20N8O5, N-[(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}phenyl)carbonyl]glutamic acid, 4-Aminopteroyl-glutamic acid, Aminofolic acid, 4-, SR-01000075636, 4-Aminofolate, NCGC00015038-03, 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid, 4-Aminopteroylglutamate, Spectrum_001874, SpecPlus_000899, Spectrum2_000893, Spectrum3_001386, Spectrum4_000917, Spectrum5_000931, A 1784, SCHEMBL8887, Lopac0_000034, BSPBio_002972, KBioGR_001414, KBioSS_002396, MLS002153337, DivK1c_006995, SPECTRUM1500679, SPBio_000706, SCHEMBL8161477, SCHEMBL12918454, KBio1_001939, KBio2_002391, KBio2_004959, KBio2_007527, KBio3_002192, TVZGACDUOSZQKY-UHFFFAOYSA-N, HMS1921C08, HMS3260G09, Pharmakon1600-01500679, Tox21_500034, CCG-39745, NSC757427, STL477234, 2-(4-(((2,4-Diaminopteridin-6-yl)methyl)amino)benzamido)pentanedioic acid, AKOS015854984, LP00034, NSC-757427, SB17355, SDCCGSBI-0050023.P004, NCGC00015038-02, NCGC00015038-04, NCGC00015038-05, NCGC00015038-06, NCGC00015038-07, NCGC00015038-08, NCGC00015038-09, NCGC00015038-10, NCGC00015038-12, NCGC00093553-01, NCGC00093553-02, NCGC00093553-03, NCGC00093553-04, NCGC00093553-05, NCGC00093553-06, NCGC00260719-01, AS-75721, SMR001230749, SBI-0050023.P003, DB-052619, EU-0100034, NS00015627, AB00053283_04, SR-01000075636-1, SR-01000075636-5, BRD-A86736466-001-05-9, WLN: T66 BN DN GN JNJ CZ EZ H1MR DVMYVQ2VQ, L-Glutamic acid,4-diamino-6-pteridinyl)methyl]amino]benzoyl]-,, Glutamic acid,4-diamino-6-pteridinyl)methyl]amino]benzoyl]-, L-, 2-(4-(((2,4-Diaminopteridin-6-yl)methyl)amino)benzamido)pentanedioicacid, L-N-[p-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]-Glutamic acid, N-(4-{[(2,4-Diaminopteridin-6-yl)methyl]amino}benzoyl)glutamic acid, glutamic acid, N-[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]-, hydrate
Theoretical properties:
molecular_formula: C19H20N8O5
molecular_weight: 440.4 g/mol
exact_mass: 440.15566577 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 12
rotatable_bond_count: 9
heavy_atom_count: 32
topological_polar_surface_area: 219 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: HT-0712
SMILES: O=C1NC[C@H](c2cc(OC3CCCC3)c(OC)cc2)C[C@H]1Cc4cc(ccc4)C
InChIKey: ABEJDMOBAFLQNJ-NHCUHLMSSA-N
Synonyms: HT-0712, 617720-02-2, IPL-455903, 2O43FXG9IG, BLX-028914, DTXSID70893926, 2-Piperidinone, 5-(3-(cyclopentyloxy)-4-methoxyphenyl)-3-((3-methylphenyl)methyl)-, (3S,5S)-, (3S,5S)-5-(3-(cyclopentyloxy)-4-methoxyphenyl)-3-((3-methylphenyl)methyl)piperidin-2-one, (3S,5S)-5-[3-(Cyclopentyloxy)-4-methoxyphenyl]-3-[(3-methylphenyl)methyl]piperidin-2-one, RefChem:906073, DTXCID801323966, (3S,5S)-5-(3-(Cyclopentyloxy)-4-methoxyphenyl)-3-((3-methylphenyl)methyl)-2-piperidinone, OX-914, (3S,5S)-5-(3-(Cyclopentyloxy)-4-methoxyphenyl)-3-(3-methylbenzyl)piperidin-2-one, (3S,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-methylphenyl)methyl]piperidin-2-one, UNII-2O43FXG9IG, IPL 455903, HT 0712, SCHEMBL153385, orb1700387, CHEMBL4297287, SCHEMBL29798816, BDBM50559697, AKOS027337122, DB11650, CS-0025404, NS00070328, P14966, Q5636037
Theoretical properties:
molecular_formula: C25H31NO3
molecular_weight: 393.5 g/mol
exact_mass: 393.23039385 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 29
topological_polar_surface_area: 47.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: HT-0712 is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: HT-0712, also known as IPL-455903, is an experimental cognitive enhancing drug (nootropic) which is currently undergoing clinical trials.  It is currently being licensed by Helicon Therapeutics in San Diego, California.  It was originally discovered and tested as part of a preclinical anti-inflammatory program by Inflazyme Pharmaceuticals.
Compound: DIBENZO-P-DIOXIN
SMILES: O1c2c(Oc3c1cccc3)cccc2
InChIKey: NFBOHOGPQUYFRF-UHFFFAOYSA-N
Synonyms: DIBENZO-P-DIOXIN, Oxanthrene, 262-12-4, Dibenzo[b,e][1,4]dioxin, Phenodioxin, Dibenzodioxin, Diphenylene dioxide, Dibenzo[1,4]dioxin, Dibenzo(1,4)dioxin, Dibenzo(b,e)(1,4)dioxin, NCI-C03656, DTXSID8020410, O1B5KJ235I, AI3 08911, DTXCID60410, CHEBI:28891, RefChem:132845, 205-974-2, dibenzo[b,e][1,4]dioxine, MFCD00022282, dibenzo[1,4]dioxine, Dibenzo-para-dioxin, CAS-262-12-4, CCRIS 211, HSDB 4112, EINECS 205-974-2, oxanthren, UNII-O1B5KJ235I, dibenzo-p-dioxine, dibenzo[b,e]dioxin, Oxanthrene, AldrichCPR, Dibenzo[be][14]dioxine, dibenzo[b,e]1,4-dioxane, SCHEMBL125113, SCHEMBL206929, SCHEMBL864104, orb3023520, CHEMBL3184198, DIBENZO-P-DIOXIN [HSDB], SCHEMBL29383458, SCHEMBL29724179, E)(1,4)DIOXINDIBENZO(B, HMS1607L05, Tox21_202045, Tox21_302831, STK047865, AKOS000567042, NCGC00249154-01, NCGC00256453-01, NCGC00259594-01, SY056554, D2776, NS00028049, ST45021952, C07732, T70685, F180500, Q425380, SR-01000390645, SR-01000390645-1, InChI=1/C12H8O2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8
Theoretical properties:
molecular_formula: C12H8O2
molecular_weight: 184.19 g/mol
exact_mass: 184.052429494 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 14
topological_polar_surface_area: 18.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Crystals from methanol
color: Crystals from methanol
melting_point: 252 to 253 °F (NTP, 1992)
solubility: less than 1 mg/mL at 64 °F (NTP, 1992)
vapor_pressure: 0.000413 [mmHg]
Descriptions:
pubchem: Oxanthrene is a dibenzodioxine, a mancude organic heterotricyclic parent, a heteranthrene, an oxacycle and a polycyclic heteroarene.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2,3,7,8-Tetrachlorodibenzo-p-dioxin (TCDD) is a polychlorinated dibenzo-p-dioxin (sometimes shortened, though inaccurately, to simply dioxin) with the chemical formula C12H4Cl4O2. Pure TCDD is a colorless solid with no distinguishable odor at room temperature. It is usually formed as an unwanted product in burning processes of organic materials or as a side product in organic synthesis.
TCDD is the most potent compound (congener) of its series (polychlorinated dibenzodioxins, known as PCDDs or simply dioxins) and became known as a contaminant in Agent Orange, an herbicide used in the Vietnam War. TCDD was released into the environment in the Seveso disaster. It is a persistent organic pollutant.
Compound: 18321-53-4
SMILES: O(O)C(OCC)C
InChIKey: CXWWPQGYBJCHJL-UHFFFAOYSA-N
Synonyms: 18321-53-4, 1-Ethoxyethyl hydroperoxide, RefChem:1055386, Hydroperoxide, 1-ethoxyethyl, Diethyl ether peroxide, 1-ethoxyethane-1-peroxol, 1-ethoxyethylhydroperoxid, SCHEMBL41294, 1-Ethoxyethyl hydroxyperoxide, DTXSID10893900, CXWWPQGYBJCHJL-UHFFFAOYSA-N, Q3487286
Theoretical properties:
molecular_formula: C4H10O3
molecular_weight: 106.12 g/mol
exact_mass: 106.062994177 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 7
topological_polar_surface_area: 38.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Diethyl ether hydroperoxide is the organic compound with the formula C2H5OCH(OOH)CH3. It is a colorless liquid. Diethyl ether hydroperoxide and its condensation products are responsible for the explosive organic peroxides that slowly form upon exposure of diethyl ether to ambient air and temperature conditions.
Compound: mucic acid
SMILES: O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: DSLZVSRJTYRBFB-DUHBMQHGSA-N
Synonyms: mucic acid, galactaric acid, 526-99-8, Saccharolactic acid, (2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexanedioic acid, Galactosaccharic acid, Schleimsaure, (2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid, DTXSID7048740, Tetrahydroxyadipic acid, E149J5OTIF, MUCILIANCE, 2R,3S,4R,5S-tetrahydroxy-hexanedioic acid, DTXCID0028666, CHEBI:30852, NSC-8127, 2,3,4,5-Tetrahydroxyhexanedioic acid, strontium galactarate mono-hydrate, RefChem:633474, GlyTouCan:G56286UC, G56286UC, 208-404-0, D-Galactaric acid, MFCD00004239, D-galactarate, meso-galactaric acid, MUCIN, D-Mucic acid, CAS-526-99-8, Schleimsaure [German], UNII-E149J5OTIF, Galactarsaeure, Galaktarsaeure, Mucinsaeure, Saccharolactate, Schleimsaeure, acido mucico, hexaric acid, d-Zuckersaure, Galactosaccharate, acido galactarico, (2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexanedioate, HSDB 2116, NCGC00096080-01, NSC 8127, EINECS 208-404-0, Mucic acid, 97%, Mucic acid, 98%, ORISTAR MCA, BRN 1728117, AI3-06294, AI3-19582, SCHEMBL5901, GALACTARIC ACID [MI], 4-03-00-01292 (Beilstein Handbook Reference), GALACTARIC ACID [HSDB], orb1304900, CHEMBL1232958, 2,3,4,5-Tetrahydroxyadipic Acid, GALACTARIC ACID, (+/-)-, Tox21_113190, BDBM50346168, LMFA01170107, MSK170017, AKOS016009395, Tox21_113190_1, CS-W015126, EBC-253081, HY-W014410, MM47012, NCGC00344532-01, AS-35302, SY061881, M0466, S3964, C00879, EN300-128455, F239605, Q424916, (2S,3R,4S,5R)-2,3,4,5-Tetrahydroxyadipic acid, 5E407223-AAEF-4D79-BCED-63F0DECB8CE2, (R)-3-(pyrrolidin-2-ylethynyl)pyridine hemigalactarate, GAE
Theoretical properties:
molecular_formula: C6H10O8
molecular_weight: 210.14 g/mol
exact_mass: 210.03756727 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 5
heavy_atom_count: 14
topological_polar_surface_area: 156 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: CRYSTALLINE POWDER
color: CRYSTALLINE POWDER
melting_point: 220 - 225 °C
solubility: ACICULAR CRYSTALS; SOL IN WATER /AMMONIUM SALT/
Descriptions:
pubchem: Galactaric acid is a hexaric acid resulting from formal oxidative ring cleavage of galactose. It has a role as a human metabolite. It is a conjugate acid of a galactarate(1-) and a galactaric acid anion.
chebi: A hexaric acid resulting from formal oxidative ring cleavage of galactose.
chembl: MUCIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Mucic acid, C6H10O8 or HOOC-(CHOH)4-COOH (galactaric acid or meso-galactaric acid) is an aldaric acid obtained by nitric acid oxidation of galactose or galactose-containing compounds such as lactose, dulcite, quercite, and most varieties of gum.
SMILES: O(C[n+]1ccc(/C=N\O)cc1)C[n+]2ccc(/C=N\O)cc2
InChIKey: HIGRLDNHDGYWQJ-UHFFFAOYSA-P
Theoretical properties:
Physical properties:
Descriptions:
chembl: OBIDOXIME is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: Biricodar
SMILES: O=C(N1[C@H](C(=O)OC(CCCc2cnccc2)CCCc3cnccc3)CCCC1)C(=O)c4cc(OC)c(OC)c(c4)OC
InChIKey: CGVWPQOFHSAKRR-NDEPHWFRSA-N
Synonyms: Biricodar, 159997-94-1, 1,7-dipyridin-3-ylheptan-4-yl (2S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate, 3KG76X4KJK, DTXSID50893944, biricodarum, 1,7-dipyridin-3-ylheptan-4-yl (2S)-1-(2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl)piperidine-2-carboxylate, RefChem:119979, DTXCID501324010, 1,7-bis(pyridin-3-yl)heptan-4-yl (2S)-1-(2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl)piperidine-2-carboxylate, N-(2-oxo-2-(3,4,5-trimethoxyphenyl)acety)piperidine-2-carboxylic acid 1,7-bis(3-pyridyl)-4-heptyl ester, Biricodar [INN], CHEMBL350775, 1,7-di(pyridin-3-yl)heptan-4-yl (S)-1-(2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl)piperidine-2-carboxylate, Vx 710, 4-(3-Pyridyl)-1-(3-(3-pyridyl)propyl)butyl(S)-1-((3,4,5-trimethoxyphenyl)glyoxyloyl)pipecolate, UNII-3KG76X4KJK, BIRICODAR [MI], BIRICODAR [WHO-DD], SCHEMBL154547, orb1707546, SCHEMBL29405867, GTPL11741, CHEBI:135847, GLXC-05038, VX710, BDBM50109811, EX-A14888, HY-13574A, MFCD28138411, AKOS040741361, CS-7427, DB04851, DA-71531, MS-30647, SY373452, NS00069635, G14404, Q4916332, (S)-1,7-Di(3-pyridyl)-4-heptyl 1-[2-Oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate, (S)-1-[2-Oxo-2-(3,4,5-trimethoxy-phenyl)-acetyl]-piperidine-2-carboxylic acid 4-pyridin-3-yl-1-(3-pyridin-3-yl-propyl)-butyl ester, 1,7-Di(pyridin-3-yl)heptan-4-yl (2S)-1-[oxo(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate, 2-Piperidinecarboxylic acid, 1-(oxo(3,4,5-trimethoxyphenyl)acetyl)-, 4-(3-pyridinyl)-1-(3-(3-pyridinyl)propyl)butyl ester, (S)-, 4-(3-Pyridyl)-1-(3-(-pyridyl)propyl)butyl(S)-1-((3,4,5-trimethoxyphenyl)glyoxyloyl)pipecolate
Theoretical properties:
molecular_formula: C34H41N3O7
molecular_weight: 603.7 g/mol
exact_mass: 603.29445066 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 16
heavy_atom_count: 44
topological_polar_surface_area: 117 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Biricodar is an alpha-amino acid ester.
chembl: BIRICODAR is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Biricodar (INN, codename VX-710, brand name Incel) was a pharmaceutical drug under development by Vertex Pharmaceuticals to help treat antineoplastic resistance in cancer.
Biricodar is considered a second-generation ABC transporter inhibitor and has been described as one of the most famous foundational drugs of this class. Although it has not been brought to market, biricodar continues to be used in basic research and is a compound of interest for potential clinical applications.
Compound: SCHEMBL396149
SMILES: O=C(C(O)C[N+](C)(C)C)CCC
InChIKey: MIJKNCXGUHHZJA-UHFFFAOYSA-N
Synonyms: SCHEMBL396149
Theoretical properties:
molecular_formula: C9H20NO2+
molecular_weight: 174.26 g/mol
exact_mass: 174.149403881 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 12
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: butyrylcholine
SMILES: O=C(OCC[N+](C)(C)C)CCC
InChIKey: YRIBGSCJIMXMPJ-UHFFFAOYSA-N
Synonyms: butyrylcholine, 3922-86-9, N,N,N-Trimethyl-2-(1-oxobutoxy)ethanaminium, Ethanaminium, N,N,N-trimethyl-2-(1-oxobutoxy)-, [2-(butanoyloxy)ethyl]trimethylazanium, BCD8KEA5TE, DTXSID10959994, (2-(butanoyloxy)ethyl)trimethylazanium, RefChem:122380, DTXCID90201544, 2-butanoyloxyethyl(trimethyl)azanium, CHEMBL342902, 2-(Butyryloxy)-N,N,N-trimethylethan-1-aminium, CHEMBL147380, Choline, butyrate (ester), SR-01000003028, BA 51-090059, SCHEMBL290052, orb1697995, Ethanaminium, N,N,N-trimethyl-2-(1-oxobutoxy)- (9CI), CHEBI:196010, HMS2089I10, BDBM50055201, LMFA07010798, STL280268, AKOS022105408, (2-Butyryloxy-ethyl)-trimethyl-ammonium, NCGC00018149-01, NCGC00018149-02, NCGC00018149-03, NCGC00163216-01, 2-(butanoyloxy)-N,N,N-trimethylethanaminium, (2-Butyryloxy-ethyl)-trimethyl-ammonium; iodide, 2-(Butanoyloxy)-N,N,N-trimethylethan-1-aminium, AB00384290-12, Q5003201, SR-01000003028-3
Theoretical properties:
molecular_formula: C9H20NO2+
molecular_weight: 174.26 g/mol
exact_mass: 174.149403881 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 6
heavy_atom_count: 12
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Butyrylcholine is an acylcholine.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Butyrylcholine is a choline-based ester that can function as a neurotransmitter. It is similar to acetylcholine, with activation of some of the same receptors as acetylcholine. Butyrylcholine is a synthetic compound and does not occur in the body naturally.
Compound: PYRAZINE
SMILES: n1ccncc1
InChIKey: KYQCOXFCLRTKLS-UHFFFAOYSA-N
Synonyms: PYRAZINE, 290-37-9, 1,4-Diazine, p-Diazine, Paradiazine, Piazine, 1,4-Diazabenzene, pyrazin, MFCD00006122, 1,4-Diazin, NSC-400221, DTXSID8049410, FEMA NO. 4015, pyrazine phase IV, pyrazine phase III, 2JKE371789, Pyrazines, CCRIS 1331, EINECS 206-027-6, NSC 400221, 1,4-Diazabenzene; 1,4-Diazine; Paradiazine; Piazine; p-Diazine, UNII-2JKE371789, Piazine (obsol.), 1, 4-Diazabenzene, Glucosamine Impurity 4, Pyrazine, >=99%, PYRAZINE [FHFI], PYRAZINE [MI], SCHEMBL1978, SCHEMBL5179, Pyrazine, >=99%, FG, Pyrazine, analytical standard, CHEMBL15797, SCHEMBL138403, SCHEMBL214348, SCHEMBL347153, orb3029459, SCHEMBL1663644, SCHEMBL6003615, DTXCID7029370, Glucosamine sulfate Impurity 14, CHEBI:30953, PDK0166, STR04325, Tox21_202911, BBL027560, MSK158174, NSC400221, STL373491, AKOS006223200, Pyrazine, purum, >=98.0% (GC), CS-W013756, EBC-332080, NCGC00260457-01, BP-10420, CAS-290-37-9, Pyrazine(Discontinued,See C4X-194614), DB-003769, NS00010841, P0544, EN300-72616, F002725, Q424284, InChI=1/C4H4N2/c1-2-6-4-3-5-1/h1-4, F0001-0907
Theoretical properties:
molecular_formula: C4H4N2
molecular_weight: 80.09 g/mol
exact_mass: 80.037448136 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 25.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 115.00 to 116.00 °C. @ 760.00 mm Hg
melting_point: 54 - 56 °C
solubility: freely soluble in water, organic solvents
Descriptions:
pubchem: Pyrazine is a diazine that is benzene in which the carbon atoms at positions 1 and 4 have been replaced by nitrogen atoms. It has a role as a Daphnia magna metabolite. It is a member of pyrazines and a diazine.
chebi: A diazine that is benzene in which the carbon atoms at positions 1 and 4 have been replaced by nitrogen atoms.
chembl: PYRAZINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Pyrazine is a heterocyclic aromatic organic compound with the chemical formula C4H4N2. It is a symmetrical molecule with point group D2h. Pyrazine is less basic than pyridine, pyridazine and pyrimidine. It is a "deliquescent crystal or wax-like solid with a pungent, sweet, corn-like, nutty odour".
Pyrazine and a variety of alkylpyrazines are flavor and aroma compounds found in baked and roasted goods. Tetramethylpyrazine (also known as ligustrazine) is reported to scavenge superoxide anions and decrease nitric oxide production in human granulocytes.
Compound: OXAZOLE
SMILES: o1cncc1
InChIKey: ZCQWOFVYLHDMMC-UHFFFAOYSA-N
Synonyms: OXAZOLE, 1,3-Oxazole, 288-42-6, Oxazoles, FJZ20I1LPS, CHEBI:35597, DTXSID70182983, RefChem:389170, CHEBI:35790, DTXCID10105474, 206-020-8, 3-Azafuran, MFCD00009751, oxazol, 13-oxazole, EINECS 206-020-8, Oxazole, 98%, SCHEMBL14, UNII-FJZ20I1LPS, SCHEMBL2856, SCHEMBL9206, SCHEMBL9379, SCHEMBL215314, SCHEMBL451698, SCHEMBL454236, 4-Methyl-5-EthoxyoxazoleOxazol, orb3029464, SCHEMBL1158985, SCHEMBL1876955, CHEMBL2171710, SCHEMBL15910507, PDK0161, BBL103334, SBB061419, STL557144, AKOS005206966, FO26619, PB17048, HY-34631, DB-011626, CS-0020144, NS00014384, O0287, ST51047437, EN300-67789, AA-511/25015522, F091888, InChI=1/C3H3NO/c1-2-5-3-4-1/h1-3, Q413437, F0001-0902
Theoretical properties:
molecular_formula: C3H3NO
molecular_weight: 69.06 g/mol
exact_mass: 69.021463719 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 5
topological_polar_surface_area: 26 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 1,3-oxazole is a five-membered monocyclic heteroarene that is an analogue of cyclopentadiene with O in place of CH2 at position 1 and N in place of CH at position 3. It is a mancude organic heteromonocyclic parent, a monocyclic heteroarene and a member of 1,3-oxazoles.
chebi: A five-membered monocyclic heteroarene that is an analogue of cyclopentadiene with O in place of CH<small><sub>2</sub></small> at position 1 and N in place of CH at position 3.
chembl: OXAZOLE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Oxazole is the parent compound for a vast class of heterocyclic aromatic organic compounds.  These are azoles with an oxygen and a nitrogen separated by one carbon.  Oxazoles are aromatic compounds but less so than the thiazoles. Oxazole is a weak base; its conjugate acid has a pKa of 0.8, compared to 7 for imidazole.
Compound: ISOXAZOLE
SMILES: o1nccc1
InChIKey: CTAPFRYPJLPFDF-UHFFFAOYSA-N
Synonyms: ISOXAZOLE, 288-14-2, 1,2-oxazole, 1-Oxa-2-azacyclopentadiene, Isoxazoles, 00SRW0M6PW, NSC-137774, DTXSID7059775, CHEBI:35595, RefChem:150159, DTXCID9037874, CHEBI:55373, 206-018-7, Isooxazole, MFCD00003149, UNII-00SRW0M6PW, 2-azafuran, EINECS 206-018-7, Isoxazole, 99%, NSC 137774, SCHEMBL1318, SCHEMBL3224, SCHEMBL9621, SCHEMBL9672, CHEMBL13257, SCHEMBL216484, SCHEMBL348146, SCHEMBL393230, SCHEMBL448614, orb1299765, SCHEMBL1664715, STR08895, NSC137774, SBB071031, STL168868, AKOS005254996, CS-W011365, FI02593, HY-W010649, AC-16452, BP-21289, DB-016151, I0372, NS00021989, EN300-31051, F14866, I13100, F076552, InChI=1/C3H3NO/c1-2-4-5-3-1/h1-3, Q899683, F0001-0901
Theoretical properties:
molecular_formula: C3H3NO
molecular_weight: 69.06 g/mol
exact_mass: 69.021463719 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 5
topological_polar_surface_area: 26 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 45.5 [mmHg]
Descriptions:
pubchem: Isoxazole is a monocyclic heteroarene with a structure consisting of a 5-membered ring containing three carbon atoms and an oxygen and nitrogen atom adjacent to each other. It is the parent of the class of isoxazoles. It is a mancude organic heteromonocyclic parent, a monocyclic heteroarene and a member of isoxazoles.
chebi: A monocyclic heteroarene with a structure consisting of a 5-membered ring containing three carbon atoms and an oxygen and nitrogen atom adjacent to each other. It is the parent of the class of  isoxazoles.
chembl: ISOXAZOLE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Isoxazole is an electron-rich azole with an oxygen atom next to the nitrogen. It is also the class of compounds containing this ring. Isoxazolyl is the univalent functional group derived from isoxazole.