JAZL/ChemGist-CHON huggingface dataset:
Compound: Androstane
SMILES: [C@]12([C@@H]3[C@H]([C@H]4[C@](CCC4)(C)CC3)CCC1CCCC2)C
InChIKey: QZLYKIGBANMMBK-FZFXZXLVSA-N
Synonyms: Androstane, 24887-75-0, CHEBI:35509, DTXSID40179587, RefChem:112638, DTXCID00102078, Aetioallocholane, KT649U81FE, NSC-49000, Androstane (VAN), SCHEMBL157802, SCHEMBL1319449, SCHEMBL10882664, QZLYKIGBANMMBK-FZFXZXLVSA-N, 1H-Cyclopenta[a]phenanthrene, hexadecahydro-10,13-dimethyl-, [8S-(8.alpha.,9.beta.,10.alpha.,13.alpha.,14.beta.)]-, (8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene, (8S-(8alpha,9beta,10alpha,13alpha,14beta))-Hexadecahydro-10,13-dimethyl-1H-cyclopenta(a)phenanthrene, Q2846975, (8S,9S,10S,13S,14S)-10,13-Dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene, 1H-Cyclopenta(a)phenanthrene, hexadecahydro-10,13-dimethyl-, (8S-(8alpha,9beta,10alpha,13alpha,14beta))-
Theoretical properties:
molecular_formula: C19H32
molecular_weight: 260.5 g/mol
exact_mass: 260.250401021 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 19
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Androstane is a steroid fundamental parent.
wikipedia: Androstane is a C19 steroidal hydrocarbon with a gonane core. Androstane can exist as either of two isomers, known as 5α-androstane and 5β-androstane.
Compound: SCHEMBL10343473
SMILES: [C@]12(C3[C@H]([C@H]4[C@](CCC4)(C)CC3)CCC1CCCC2)C
InChIKey: QZLYKIGBANMMBK-PKEUAFFXSA-N
Synonyms: SCHEMBL10343473
Theoretical properties:
molecular_formula: C19H32
molecular_weight: 260.5 g/mol
exact_mass: 260.250401021 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 19
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: The 5β-stereoisomer of androstane.
Compound: Mitiglinide
SMILES: O=C(O)[C@@H](Cc1ccccc1)CC(=O)N2C[C@H]3CCCC[C@H]3C2
InChIKey: WPGGHFDDFPHPOB-BBWFWOEESA-N
Synonyms: Mitiglinide, 145375-43-5, mitiglinida, D86I0XLB13, DTXSID4048303, 2-Benzyl-3-(hexahydro-2-isoindolinylcarbonyl)propionate, mitiglinidum, miti-glinide, 2H-Isoindole-2-butanoic acid, octahydro-gamma-oxo-alpha-(phenylmethyl)-, calcium salt, (2(S)-cis)-, RefChem:159078, DTXCID2028278, A10BX08, (2S)-4-((3aR,7aS)-octahydro-1H-isoindol-2-yl)-2-benzyl-4-oxobutanoic acid, Mitiglinide [INN], (2S)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoic acid, (S)-2-Benzyl-4-((3aR,7aS)-octahydro-2H-isoindol-2-yl)-4-oxobutanoic acid, (2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxidanylidene-2-(phenylmethyl)butanoic acid, (2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoic acid, MITIGLINIDE [MI], [2(s)-cis]-octahydro-gamma-oxo-alpha-(phenylmethyl)-2h-isoindole-2-butanoic acid, MITIGLINIDE [MART.], UNII-D86I0XLB13, SCHEMBL49085, MITIGLINIDE [WHO-DD], CHEMBL471498, orb1705059, CHEBI:135349, WPGGHFDDFPHPOB-BBWFWOEESA-N, 145324-16-9, HY-B0682, AC-632, AKOS025149480, DB01252, CS-0009585, NS00068476, Q266321, BRD-K52959329-238-01-9, (S)-2-benzyl-3-(cis-hexahydro-2-isoindolinylcarbonyl)propionic acid, (-)-(2S,3A,7A-CIS)-A-BENZYLHEXAHYDRO-.GAMMA.-OXO-2-ISOINDOLINEBUTYRIC ACID, (-)-(2S,3a,7a-cis)-alpha-Benzylhexahydro-gamma-oxo-2-isoindolinebutyric acid, (2s)-2-benzyl-4-[(3ar,7as)-octahydro-2h-isoindol-2-yl]-4-oxobutanoic acid, (S)-2-benzyl-4-((3aR,7aS)-hexahydro-1H-isoindol-2(3H)-yl)-4-oxobutanoic acid, 9I0
Theoretical properties:
molecular_formula: C19H25NO3
molecular_weight: 315.4 g/mol
exact_mass: 315.18344366 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 23
topological_polar_surface_area: 57.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Mitiglinide is a member of benzenes and a monocarboxylic acid.
chembl: MITIGLINIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Mitiglinide (INN, trade name Glufast) is a drug for the treatment of type 2 diabetes.
Mitiglinide belongs to the meglitinide (glinide) class of blood glucose-lowering drugs and is currently co-marketed in Japan by Kissei and Takeda. The North America rights to mitiglinide are held by Elixir Pharmaceuticals. Mitiglinide has not yet gained FDA approval.
Compound: N5-methylglutamine
SMILES: O=C(O)[C@@H](N)CCC(=O)NC
InChIKey: ONXPDKGXOOORHB-BYPYZUCNSA-N
Synonyms: N5-methylglutamine, N-Methyl-L-glutamine, N5-methyl-L-glutamine, N(5)-methyl-L-glutamine, (2S)-2-amino-5-(methylamino)-5-oxopentanoic acid, N-methylglutamine, 5-N-Methylglutamin, gamma-methylglutamine, N(delta)-methylglutamine, C03153, (2S)-2-amino-4-(methylcarbamoyl)butanoic acid, SCHEMBL358758, CHEBI:17592, .GAMMA.-N-METHYLGLUTAMINE, DTXSID70953014, ONXPDKGXOOORHB-BYPYZUCNSA-N, GLUTAMINE, N-METHYL-, L-, DB03473, FM44783, NS00068521, Q5520259
Theoretical properties:
molecular_formula: C6H12N2O3
molecular_weight: 160.17 g/mol
exact_mass: 160.08479225 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 11
topological_polar_surface_area: 92.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: N(5)-methyl-L-glutamine is an N5-alkylglutamine where the alkyl group is specified as methyl. It is a N-methyl-amino acid and a N(5)-alkyl-L-glutamine. It is a tautomer of a N(5)-methyl-L-glutamine zwitterion.
chebi: An <em>N</em><small><sup>5</small></sup>-alkylglutamine where the alkyl group is specified as methyl.
Compound: Ambucetamide
SMILES: O=C(N)C(N(CCCC)CCCC)c1ccc(OC)cc1
InChIKey: WUSAVCGXMSWMQM-UHFFFAOYSA-N
Synonyms: Ambucetamide, 519-88-0, Dibutamide, Ambucetamid, Bersen, Meritin, Ambucetamida, Dibutamid, Dibutamid [German], Ambucetamidum, Ambucetamide [INN:BAN], 2-(Dibutylamino)-2-(p-methoxyphenyl)acetamide, Ambucetamidum [INN-Latin], Ambucetamida [INN-Spanish], EINECS 208-278-7, 2-Dibutylamino-2-(p-methoxyphenyl)acetamide, alpha-(Dibutylamino)-4-methoxybenzeneacetamide, UNII-131B408RZI, BRN 2870878, DTXSID4057760, alpha-Dibutyl-amino-p-methoxyphenylacetamide, 131B408RZI, AMBUCETAMIDE [MI], (.+/-.)-Ambucetamide, AMBUCETAMIDE [INN], alpha-p-Methoxyphenyl-alpha-di-n-butylaminoacetamide, AMBUCETAMIDE [MART.], ACETAMIDE, 2-DIBUTYLAMINO-2-(p-METHOXYPHENYL)-, AMBUCETAMIDE [WHO-DD], DTXCID1031549, 4-14-00-02101 (Beilstein Handbook Reference), Benzeneacetamide, alpha-(dibutylamino)-4-methoxy-, Benzeneacetamide, .alpha.-(dibutylamino)-4-methoxy-, .alpha.-Dibutyl-amino-p-methoxyphenylacetamide, .alpha.-Dibutyl-amino-4-methoxybenzeneacetamide, Ambucetamidum (INN-Latin), Ambucetamida (INN-Spanish), AMBUCETAMIDE (MART.), Acetamide, 2-(dibutylamino)-2-(p-methoxyphenyl)-, .alpha.-Dibutylamino-.alpha.-(p-methoxyphenyl)acetamide, .alpha.-p-Methoxyphenyl-.alpha.-di-n-butylaminoacetamide, RefChem:111879, (+-)-AMBUCETAMIDE, AMBUCETAMIDE, (+-)-, alpha-Dibutyl-amino-4-methoxybenzeneacetamide, alpha-Dibutylamino-alpha-(p-methoxyphenyl)acetamide, Benzeneacetamide, alpha-(dibutylamino)-4-methoxy-(9CI), 208-278-7, WUSAVCGXMSWMQM-UHFFFAOYSA-N, 2-(Dibutylamino)-2-(4-methoxyphenyl)acetamide, a-(Dibutylamino)-4-methoxy-benzeneacetamide, A-16, Bersen; Dibutamide; Meritin; R 5, MFCD00865229, R 5, SCHEMBL26298, (+/-)-AMBUCETAMIDE, orb1701211, CHEMBL2104638, AMBUCETAMIDE, (+/-)-, CHEBI:135221, AAA51988, Tox21_113898, AKOS040747809, NCGC00261978-01, CAS-519-88-0, DA-50383, HY-105652, CS-0026403, NS00001646, G80488, 2-(Dibutylamino)-2-(4-methoxyphenyl)acetamide #, Q4741935
Theoretical properties:
molecular_formula: C17H28N2O2
molecular_weight: 292.4 g/mol
exact_mass: 292.215078140 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 10
heavy_atom_count: 21
topological_polar_surface_area: 55.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Ambucetamide is an amino acid amide.
chembl: AMBUCETAMIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Ambucetamide is an antispasmodic found to be particularly effective for the relief of menstrual pain.  It was discovered in 1953 by Paul Janssen.
Compound: 82499-00-1
SMILES: O=C(OC)c1ncc2[nH]c3c(c2c1CC)cc(OC)c(c3)OC
InChIKey: GADIKQPUNWAMEB-UHFFFAOYSA-N
Synonyms: 82499-00-1, Methyl 6,7-dimethoxy-4-ethyl-beta-carboline-3-carboxylate, methyl 4-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylate, 9H-Pyrido(3,4-b)indole-3-carboxylic acid, 4-ethyl-6,7-dimethoxy-, methyl ester, 1309288N1J, DTXSID90896999, Methyl 4-ethyl-6,7-dimethoxy-9H-pyrido(3,4-b)indole-3-carboxylate, RefChem:157710, DTXCID401326437, DMCM, CHEMBL17468, METHYL-6,7-DIMETHOXY-4-ETHYL-BETA-CARBOLINE-3-CARBOXYLATE, Methyl 6,7-dimethoxy-4-ethyl-|A-carboline-3-carboxylate, UNII-1309288N1J, Lopac-E-007, Biomol-NT_000249, 4-Ethyl-6,7-dimethoxy-9H-pyrido(3,4-b)indole-3-carboxylic acid, methyl ester, Lopac0_000543, SCHEMBL472510, BPBio1_001013, GTPL4179, CHEMBL1256850, SCHEMBL29369769, BDBM81951, CHEBI:92263, BDBM50065229, MFCD00055073, PDSP1_001756, PDSP1_001780, PDSP2_001739, PDSP2_001763, AKOS015897178, CAS_104999, CCG-204633, NSC_104999, NCGC00015392-01, NCGC00015392-02, NCGC00015392-03, NCGC00015392-04, NCGC00093931-01, NCGC00093931-02, NCGC00093931-03, AS-69508, E-007, EU-0100543, NS00076473, A10693, SR-01000075869, Q5205608, SR-01000075869-1, BRD-K14844937-001-01-6, 4-Ethyl-6,7-dimethoxy-9H-carbazole-3-carboxylic acid methyl ester, METHYL 6,7-DIMETHOXY-4-ETHYL-.BETA.-CARBOLINE-3-CARBOXYLATE, methyl4-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylate, 4-Ethyl-6,7-dimethoxy-9H-beta-carboline-3-carboxylic acid methyl ester, 4-Ethyl-6,7-dimethoxy-9H-beta-carboline-3-carboxylic acid methyl ester(DMCM)
Theoretical properties:
molecular_formula: C17H18N2O4
molecular_weight: 314.34 g/mol
exact_mass: 314.12665706 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 5
heavy_atom_count: 23
topological_polar_surface_area: 73.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 4-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid methyl ester is a member of beta-carbolines.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Erythritol (, US: ) is an organic compound, the naturally occurring achiral meso four-carbon sugar alcohol (or polyol). It is the reduced form of either D- or L-erythrose and one of the two reduced forms of erythrulose. It is used as a food additive and sugar substitute. It is synthesized from corn using enzymes and fermentation. Its formula is C4H10O4, or HO(CH2)(CHOH)2(CH2)OH.
Erythritol is 60–70% as sweet as table sugar. However, erythritol is almost completely noncaloric and does not affect blood sugar or cause tooth decay. Japanese companies pioneered the commercial development of erythritol as a sweetener in the 1990s.
Compound: Diphenylketene
SMILES: O=C=C(c1ccccc1)c2ccccc2
InChIKey: ZWJPCOALBPMBIC-UHFFFAOYSA-N
Synonyms: Diphenylketene, 525-06-4, Diphenylethenone, 50BG2854L0, NSC-243594, DTXSID50200497, RefChem:1083783, DTXCID50122988, 2,2-diphenylethenone, Ethenone, 2,2-diphenyl-, Ethenone,diphenyl-, diphenylethen-1-one, diphenyl ketene, Diphenyl-ethenone, UNII-50BG2854L0, Ethenone, diphenyl-, 2,2-diphenyl-ethenone, 2,2-Diphenylethylenone #, DIPHENYLKETENE [MI], SCHEMBL80355, SCHEMBL8627872, NSC243594, AKOS006331674, Q3028874, InChI=1/C14H10O/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10
Theoretical properties:
molecular_formula: C14H10O
molecular_weight: 194.23 g/mol
exact_mass: 194.073164938 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 15
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Diphenylketene is a chemical substance of the ketene family. Diphenylketene, like most stable disubstituted ketenes, is a red-orange oil at room temperature and pressure. Due to the successive double bonds in the ketene structure R1R2C=C=O, diphenyl ketene is a heterocumulene. The most important reaction of diphenyl ketene is the [2+2] cycloaddition at C-C, C-N, C-O, and C-S multiple bonds.
Compound: DIISOPROMINE
SMILES: N(C(C)C)(C(C)C)CCC(c1ccccc1)c2ccccc2
InChIKey: YBJKOPHEJOMRMN-UHFFFAOYSA-N
Synonyms: DIISOPROMINE, disopromine, Diisopromina, Disoprominum, Diisopromine [INN], Diisoprominum, Dispromine, Diisoprominum [INN-Latin], Diisopromina [INN-Spanish], UNII-2825S6AW9U, Diisopromine (INN), N,N-Diisopropyl-3,3-diphenylpropylamine, 2825S6AW9U, R-253, EINECS 227-752-4, DIISOPROMINE [MI], N,N-Diisopropyl-3,3-diphenylpropylamin, DIISOPROMINE [WHO-DD], Benzenepropanamine, N,N-bis(1-methylethyl)-.gamma.-phenyl-, Propylamine, N,N-diisopropyl-3,3-diphenyl-, DTXSID60208343, N,N-Diisopropyl-3,3-diphenylpropylamin [IUPAC], Diisoprominum (INN-Latin), Diisopromina (INN-Spanish), N,N-Diisopropyl-3,3-diphenylpropylamin (IUPAC), (3,3-diphenylpropyl)bis(propan-2-yl)amine, RefChem:134063, A03AX02, DTXCID80130834, Benzenepropanamine, N,N-bis(1-methylethyl)-gamma-phenyl-, 227-752-4, YBJKOPHEJOMRMN-UHFFFAOYSA-N, 5966-41-6, 3,3-diphenyl-N,N-di(propan-2-yl)propan-1-amine, Dispromine; Do-Bil; Hepabyl; Hepacol, 1286140-53-1, Diisopromin, SCHEMBL25648, CHEMBL2110849, CHEBI:135245, LBC14053, DB13476, N,N-diisopropyl-3,3-diphenylpropan-1-amine, NS00034212, D07092, N,N-Diisopropyl-3,3-diphenyl-1-propanamine #, Q5276477
Theoretical properties:
molecular_formula: C21H29N
molecular_weight: 295.5 g/mol
exact_mass: 295.229999929 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 7
heavy_atom_count: 22
topological_polar_surface_area: 3.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Diisopromine is a diarylmethane.
chembl: DIISOPROMINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Diisopromine or disoprominum, usually as the hydrochloride salt, is a synthetic spasmolytic which neutralizes spastic conditions of the biliary tract and of the sphincter of Oddi. It was discovered at Janssen Pharmaceutica in 1955. It is sold in South Africa under the brand name Agofell syrup as a mixture with sorbitol, and elsewhere as Megabyl.
Compound: Carpaine
SMILES: O=C1O[C@@H]2[C@@H](N[C@H](CCCCCCCC(=O)O[C@@H]3[C@@H](N[C@H](CCCCCCC1)CC3)C)CC2)C
InChIKey: AMSCMASJCYVAIF-QCVMBYIASA-N
Synonyms: Carpaine, 3463-92-1, (+)-Carpaine, VLR223H4QP, (1S,11R,13S,14S,24R,26S)-13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.211,14]triacontane-3,16-dione, CHEBI:3433, (1S,11R,13S,14S,24R,26S)-13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo(22.2.2.211,14)triacontane-3,16-dione, RefChem:31561, 222-414-2, 13,26-Dimethyl-2,15-dioxa-12,25-diazatricyclotriacontane-3,16-dione, UNII-VLR223H4QP, EINECS 222-414-2, C10135, CARPAINE [MI], CARPAINE, (+)-, orb1710151, SCHEMBL1443089, AMSCMASJCYVAIF-QCVMBYIASA-N, DTXSID801026582, HY-N7016, AKOS040732717, AC-34190, DA-62074, PD143305, CS-0101579, NS00049437, T10685, Q3179543, (1S-(1R*,11S*,13R*,14R*,24S*,26R*))-13,26-DIMETHYL-2,15-DIOXA-12,25-DIAZATRICYCLO(22.2.2.211,14)TRIACONTANE-3,16-DIONE, 2,15-DIOXA-12,25-DIAZATRICYCLO(22.2.2.211,14)TRIACONTANE-3,16-DIONE, 13,26-DIMETHYL-, (1S,11R,13S,14S,24R,26S)-
Theoretical properties:
molecular_formula: C28H50N2O4
molecular_weight: 478.7 g/mol
exact_mass: 478.37705808 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 0
heavy_atom_count: 34
topological_polar_surface_area: 76.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Carpaine is an alkaloid that forms a major component of the papaya leaves and has been shown to exhibit cardiovascular effects. It has a role as a cardiovascular drug and a plant metabolite. It is a macrodiolide and an alkaloid.
chebi: An alkaloid that forms a major component of the papaya leaves and has been shown to exhibit cardiovascular effects.
wikipedia: Carpaine is the major piperidine alkaloid component of papaya leaves which has been studied for potential medicinal effects. Carpaine extracted from Carica papaya trees has been reported to have diverse biological properties, such as anti-malarial, anti-inflammatory, anti-oxidant, and vasodilatory effects. Especially, Carpaine possessed significant anti-plasmodial activity in vitro (IC50 of 0.2 μM) and high selectivity towards the parasites. 
Circulatory effects of carpaine were studied in Wistar male rats weighing 314 +/- 13 g, under pentobarbital (30 mg/kg) anesthesia. Increasing dosages of carpaine from 0.5 mg/kg to 2.0 mg/kg resulted in progressive decrease in systolic, diastolic, and mean arterial blood pressure. Selective autonomic nervous blockade with atropine sulfate (1 mg/kg) or propranolol hydrochloride (8 mg/kg) did not alter the circulatory response to carpaine. Carpaine, 2 mg/kg, reduced cardiac output, stroke volume, stroke work, and cardiac power, but the calculated total peripheral resistance remained unchanged. It is concluded from these results that carpaine affects the myocardium directly. The effects of carpaine may be related to its macrocyclic dilactone structure, a possible cation chelating structure.
SMILES: O=C(OC(CO)CO)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChIKey: RCRCTBLIHCHWDZ-DOFZRALJSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An endocannabinoid and an endogenous agonist of the cannabinoid receptors (CB1 and CB2). It is an ester formed from omega-6-arachidonic acid and glycerol.
chembl: 2-ARACHIDONOYLGLYCEROL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 1-OCTEN-3-ONE
SMILES: O=C(C=C)CCCCC
InChIKey: KLTVSWGXIAYTHO-UHFFFAOYSA-N
Synonyms: 1-OCTEN-3-ONE, Oct-1-en-3-one, 4312-99-6, Vinyl amyl ketone, Amyl vinyl ketone, FEMA No. 3515, 7LT7Z4Q9XR, DTXSID5047162, DTXCID3027162, RefChem:76779, 224-327-5, Pentyl vinyl ketone, n-Amyl vinyl ketone, MFCD00036558, 1-octene-3-one, n-pentyl vinyl ketone, EINECS 224-327-5, UNII-7LT7Z4Q9XR, AI3-37821, Amyl Vinyl Ketone; Pentyl Vinyl Ketone; Vinyl Amyl Ketone; n-Amyl Vinyl Ketone, 1-octene-3one, Octen-3-one, 1, SCHEMBL84084, 1-Octen-3-one, 96%, SCHEMBL6422980, SCHEMBL7110229, CHEMBL3186486, SCHEMBL10825597, SCHEMBL28441276, CHEBI:88900, FEMA 3515, 1-OCTEN-3-ONE [FHFI], 1-Octen-3-one, analytical standard, Tox21_302710, BBL103313, LMFA12000011, STL557123, AKOS007930624, DS-8605, NCGC00256809-01, SY049812, CAS-4312-99-6, DB-003194, NS00047965, O0382, D71008, F464574, Q5074300, 1-Octen-3-one, 50 wt. % in 1-octen-3-ol, stabilized, FG
Theoretical properties:
molecular_formula: C8H14O
molecular_weight: 126.20 g/mol
exact_mass: 126.104465066 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 5
heavy_atom_count: 9
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 59.00 to 60.00 °C. @ 16.00 mm Hg
density: 0.813-0.819
solubility: insoluble in water; miscible in oils
Descriptions:
pubchem: 1-Octen-3-one is an olefinic compound. It is functionally related to an acrylic acid.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 1-Octen-3-ol, octenol for short and also known as mushroom alcohol, is an organic compound with the formula CH2=CHCH(OH)(CH2)4CH3. It is a chiral secondary alcohol. It is a colorless liquid that occurs widely in nature.
SMILES: O=[N+]([O-])/C(=C/c1ccccc1)/C
InChIKey: WGSVFWFSJDAYBM-BQYQJAHWSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 2-Oxazolidinone
SMILES: O=C1OCCN1
InChIKey: IZXIZTKNFFYFOF-UHFFFAOYSA-N
Synonyms: 2-Oxazolidinone, Oxazolidin-2-one, 2-Oxazolidone, 497-25-6, 1,3-Oxazolidin-2-one, Oxazolidone, Z4D49W92PP, NSC-35382, NSC-38240, Carbamic acid, (2-hydroxyethyl)-, gamma-lactone, CHEBI:1237, DTXSID2074326, 2 oxazolidinone, 2 Oxazolidone, Oxazolidin 2 one, 1,3 Oxazolidin 2 one, 1,3-oxazolidine-2-one, RefChem:168868, 1,3 Oxazolidine 2 one, DTXCID4040719, 207-840-9, Oxazolidinone, MFCD00005268, Oxazolidinones, 2-oxazolidinon, 2-oxo-1,3-oxazolidine, 51667-26-6, WLN: T5MVOTJ, Carbamic acid, (2-hydroxyethyl)-, .gamma.-lactone, Carbamic acid, .gamma.-lactone, SMR000857362, EINECS 207-840-9, NSC 35382, BRN 0106251, oxazolodinone, UNII-Z4D49W92PP, hydroxyoxazoline, AI3-38980, hydroxy-oxazoline, 2-Oxazolidine, oxazolidine-2-one, 2-Oxazolidinone, 98%, OXAZOLIDINE,2-ONE, SCHEMBL2888, SCHEMBL4198, SCHEMBL80643, SCHEMBL82905, 4-27-00-02516 (Beilstein Handbook Reference), MLS001335929, MLS001335930, 2-Oxotetrahydro-1,3-oxazole, SCHEMBL295625, SCHEMBL411276, SCHEMBL540730, SCHEMBL645335, SCHEMBL969300, orb3029393, SCHEMBL4532121, SCHEMBL5755040, CHEMBL1867161, SCHEMBL15841449, PDK0241, HMS2231L03, NSC35382, NSC38240, STR03231, STL183293, AKOS000119963, CS-W007548, FO26621, SY003480, DB-051678, NS00020518, O0188, ST50988874, EN300-19697, C06695, C93484, F216566, Q425555, F0001-1296, Z104474784, InChI=1/C3H5NO2/c5-3-4-1-2-6-3/h1-2H2,(H,4,5
Theoretical properties:
molecular_formula: C3H5NO2
molecular_weight: 87.08 g/mol
exact_mass: 87.032028402 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 38.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: >13.1 [ug/mL] (The mean of the results at pH 7.4)
Descriptions:
pubchem: Oxazolidin-2-one is an oxazolidinone that is 1,3-oxazolidine with an oxo substituent at position 2. It has a role as a metabolite. It is a carbamate ester and an oxazolidinone.
chebi: An  oxazolidinone that is 1,3-oxazolidine with an oxo substituent at position 2.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2-Oxazolidinone is a heterocyclic organic compound containing both nitrogen and oxygen in a 5-membered ring.