JAZL/ChemGist-CHON huggingface dataset:
Compound: 2372-70-5
SMILES: O=C(OCC)C1(c2ccccc2)CCN(CC=C)CC1
InChIKey: YUNKDDDGCRLMAF-UHFFFAOYSA-N
Synonyms: 2372-70-5, DTXSID70178381, Ethyl 4-phenyl-1-(2-propen-1-yl)-4-piperidinecarboxylate, RefChem:1084961, DTXCID00100872, ISONIPECOTIC ACID, 1-ALLYL-4-PHENYL-, ETHYL ESTER, ethyl 4-phenyl-1-prop-2-enylpiperidine-4-carboxylate, 1-Allyl-4-phenylisonipecotic acid ethyl ester, WIN 7681, BRN 0249362, 1-Allyl-4-phenyl-4-carbethoxypiperidine, ALLYLNORPETHIDINE, 4-22-00-01009 (Beilstein Handbook Reference), SCHEMBL15735359, ethyl 4-phenyl-1-(prop-2-en-1-yl)piperidine-4-carboxylate, Q4733445, 4-Phenyl-1-(2-propen-1-yl)-4-piperidinecarboxylic acid ethyl ester
Theoretical properties:
molecular_formula: C17H23NO2
molecular_weight: 273.37 g/mol
exact_mass: 273.172878976 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 20
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: This is a list of miscellaneous agonists of the serotonin receptor subtype 5-HT2A (and other 5-HT2 subtypes to a varying extent) that fall outside the common structural classes. Most agonists at this receptor are either substituted phenethylamine derivatives from the 2C, DOx and 25-NB groups, or substituted tryptamines and related compounds along with more complex derivatives of these such as lysergamides and iboga-type alkaloids. There are however numerous 5-HT2A receptor agonists which do not fall within any of these groups, some representative examples of which are listed below. Ki and EC50 values vary depending on the assay conditions used and so may not be directly comparable between sources. Many of these compounds have been designed to be non-psychoactive derivatives for medical applications, and it should not be assumed that a compound which acts as a 5-HT2A agonist will necessarily be psychedelic in nature.
Compound: LEVOPHENACYLMORPHAN
SMILES: O=C(c1ccccc1)CN2[C@H]3[C@H]4[C@@](c5cc(O)ccc5C3)(CCCC4)CC2
InChIKey: RCYBMSQOSGJZLO-BGWNEDDSSA-N
Synonyms: LEVOPHENACYLMORPHAN, Levofenacilmorfano, Levophenacylmorphane, Benzorphanol, 10061-32-2, Levofenacilmorfinano, Levophenacylmorphinan-3-ol, Levophenacylmorphanum, (-)-3-Hydroxy-N-phenacylmorphinan, NIH 7525, Levofenacilmorfinano [DCIT], UNII-7Q24AL2BR2, 7Q24AL2BR2, IDS-NL-006, Morphinan-3-ol, 17-phenacyl-, Ro 4-0288/1, Levofenacilmorfano [INN-Spanish], Levophenacylmorphane [INN-French], Levophenacylmorphanum [INN-Latin], Levophenacylmorphan [INN:BAN:DCF], EINECS 233-198-4, LEVOPHENACYLMORPHAN [INN], DTXSID90881401, Levophenacylmorphan (INN), Levofenacilmorfano (INN-Spanish), Levophenacylmorphane (INN-French), Levophenacylmorphanum (INN-Latin), Acetophenone, 2-(1,3,4,9,10,10a-hexahydro-6-hydroxy-2H-10,4a-iminoethanophenanthren-11-yl)-, RefChem:153224, DTXCID401022657, 233-198-4, Morphinan-3-ol, 17-(2-oxo-2-phenylethyl)-, RCYBMSQOSGJZLO-UHFFFAOYSA-N, Levophenacylmorphan (1.0 mg/mL in Methanol), SCHEMBL79120, DEA No. 9631, CHEMBL2104996, SCHEMBL29394230, RCYBMSQOSGJZLO-BGWNEDDSSA-N, NS00047281, D12687, 2-(3-Hydroxymorphinan-17-yl)-1-phenylethan-1-one, Q6535821, 17-(2-Oxo-2-phenylethyl)morphinan-3-ol; 2-(1,3,4,9,10,10a-Hexahydro-6-hydroxy-, 17-(2-Phenylethyl)morphinan-3-ol; 1,3,4,9,10,10a-Hexahydro-11-phenethyl-2H-10,4a-
Theoretical properties:
molecular_formula: C24H27NO2
molecular_weight: 361.5 g/mol
exact_mass: 361.204179104 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 27
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: LEVOPHENACYLMORPHAN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Levophenacylmorphan is a morphinan derivative that acts as an opioid agonist. It has potent analgesic effects and is around 10x more potent than morphine. Adverse effects associated with its use are those of the opioids as a whole, including pruritus, nausea, respiratory depression, euphoria and development of tolerance and dependence to its effects.
Compound: Centalun
SMILES: OC(C#C)(C(O)c1ccccc1)C
InChIKey: GQOXDWHRXDPZJK-UHFFFAOYSA-N
Synonyms: Centalun, 2033-94-5, 3-Butyne-1,2-diol, 2-methyl-1-phenyl-, 3,4-Dihydroxy-3-methyl-4-phenyl-1-butyne, 2-METHYL-1-PHENYL-3-BUTYNE-1,2-DIOL, 3-Methyl-3,4-dihydroxy-4-phenyl-1-butyne, 3N20VGJ39Y, RefChem:124328, 2-methyl-1-phenylbut-3-yne-1,2-diol, 3-Methyl-4-phenyl-1-butyne-3,4-diol, 3-Methyl-3,4-dihydroxy-4-phenyl-butin-1, KOE 339, KO 339, BRN 1909980, UNII-3N20VGJ39Y, DL-Centalun, 1-Fenyl-2-methyl-3-butin-1,2-diol [Czech], 3-Methyl-3,4-dihydroxy-4-phenyl-butin-1 [German], 1-Fenyl-2-methyl-3-butin-1,2-diol, starbld0006204, SCHEMBL10434595, DTXSID50942486, NSC290955, NSC-290955, Q5058992, 3,4-DIHYDROXY-3-METHYL-4-PHENYL-1-BUTYNE [WHO-DD]
Theoretical properties:
molecular_formula: C11H12O2
molecular_weight: 176.21 g/mol
exact_mass: 176.083729621 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 13
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Centalun was developed by Boehringer Ingelheim in 1962 and is a psycholeptic drug with hypnotic and sedative effects, via allosteric agonism of the GABAA receptor. It was previously used for sedation in medical procedures such as surgery, orthopedics and gynecology, although it is no longer in clinical use. Despite its history of clinical use, centalun was never incorporated into the CSA and therefore remains unregulated as a drug of abuse.
Compound: Epicinchonidine
SMILES: O[C@@H](c1c2c(ncc1)cccc2)[C@H]3N4C[C@H](C=C)[C@H](C3)CC4
InChIKey: KMPWYEUPVWOPIM-LSOMNZGLSA-N
Synonyms: Epicinchonidine, 9-epi-Cinchonidine, 550-54-9, 385SOH9O9J, (S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol, 9-EPICINCHONIDINE, (+)-9-epi-Cinchonidine, EPICINCHONIDINE [MI], DTXSID601314486, CINCHONAN-9-OL, (8.ALPHA.,9S)-, (8alpha,9S)-Cinchonan-9-ol, (S)-((2S,4S,5R)-5-ethenyl-1-azabicyclo(2.2.2)octan-2-yl)-quinolin-4-ylmethanol, RefChem:590924, DTXCID501744282, CINCHONAN-9-OL, (8ALPHA,9S)-, 611-224-9, Cinchonine ((8R,9S)-Cinchonine; LA40221), UNII-385SOH9O9J, MFCD00064372, (9S)-8alpha-Cinchonan-9-ol, (S)-Quinolin-4-yl[(1S,2R,4S,5R)-5-vinylquinuclidin-2-yl]methanol, SCHEMBL30371737, (8I+/-,9S)-Cinchonan-9-ol, SY011344
Theoretical properties:
molecular_formula: C19H22N2O
molecular_weight: 294.4 g/mol
exact_mass: 294.173213330 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 22
topological_polar_surface_area: 36.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: Cinchonan or (8<i>S</i>)-cinchonan in which one of the hydrogens at position 9 is substituted by hydroxy.
Compound: Gapicomine
SMILES: n1ccc(CNCc2ccncc2)cc1
InChIKey: AUQQZPGNRKTPSQ-UHFFFAOYSA-N
Synonyms: Gapicomine, 1539-39-5, Gapicomina, Gapicominum, WWW0P95393, 4-Pyridinemethanamine, N-(4-pyridinylmethyl)-, DTXSID10165477, N-(4-Pyridinylmethyl)-4-pyridinemethanamine, RefChem:926892, DTXCID3087968, N-(4-Pyridinylmethyl)-4-pyridinemethanamine, 2-hydroxy-1,2,3-propanetricarboxylate, bis(pyridin-4-ylmethyl)amine, 1-pyridin-4-yl-N-(pyridin-4-ylmethyl)methanamine, Gapicomine [INN], MFCD00868302, 1-(4-pyridinyl)-N-(4-pyridinylmethyl)methanamine, Gapicominum [INN-Latin], Gapicomina [INN-Spanish], UNII-WWW0P95393, di(4-picolyl)amine, Apatinib Mesylate Impurity 6, MLS006011403, SCHEMBL1037773, SCHEMBL6083210, bis((pyridin-4-yl)methyl)amine, CHEMBL2103958, N,N-bis(4-pyridinylmethyl)amine, AUQQZPGNRKTPSQ-UHFFFAOYSA-N, 4,4'-(Iminodimethylene)dipyridine, STK513184, AKOS000284955, BS-15236, SMR002529976, CS-0157392, D81924, AN-465/42767373, Q5521775, 1-(pyridin-4-yl)-N-(pyridin-4-ylmethyl)methanamine, 1-(Pyridin-4-yl)-N-[(pyridin-4-yl)methyl]methanamine
Theoretical properties:
molecular_formula: C12H13N3
molecular_weight: 199.25 g/mol
exact_mass: 199.110947427 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 15
topological_polar_surface_area: 37.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: GAPICOMINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Gapicomine (INN) is a coronary vasodilator. It has been withdrawn from the market in the countries it was used in.
Also, gapicomine is a major component in the drug Bicordin.
Compound: Linsidomine
SMILES: O1CCN([n+]2noc(c2)[NH-])CC1
InChIKey: FKDHHVKWGRFRTG-UHFFFAOYSA-N
Synonyms: Linsidomine, 33876-97-0, 3-Morpholinosydnone imine, Linsidomina, sin-1, Linsidominum, 3-Morpholinosydnoneimine, CV 664, 5O5U71P6VQ, DTXSID501026026, N-morpholino sydnonimine, 3-Morpholino-sydnonimine, SIN-1 morpholine, CV-664, 3-morpholinosydonimine, RefChem:153577, C01DX18, DTXCID401510274, 5-azanidyl-3-(morpholin-4-yl)-1,2,3lambda5-oxadiazol-3-ylium, 3-MORPHOLINOSYDNONIMINE, Linsidomine [INN], Sydnonimine-1, SIN1, 3-morpholin-4-yl-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine, Linsidomine (INN), (3-Morpholino-1,2,3-oxadiazol-3-ium-5-yl)amide, Linsidominum [Latin], Linsidomina [Spanish], 3-Morpholinosydnonimine-1, UNII-5O5U71P6VQ, Lopac-M-184, LINSIDOMINE [WHO-DD], SCHEMBL160502, orb1696451, CHEMBL1189150, SCHEMBL29417895, BDBM83470, cid_9859122, CHEBI:136004, FKDHHVKWGRFRTG-UHFFFAOYSA-N, AKOS005252588, AKOS006280506, CCG-204937, DB13400, Molsidomine EP Impurity A(Linsidomine), MLS-0003225, NCGC00015636-01, NCGC00015636-02, NCGC00015636-03, NCGC00015636-05, NCGC00015636-06, NCGC00018289-01, NCGC00018289-02, NCGC00018289-03, NCGC00162279-01, DB-048515, HY-126849, CS-0107790, ST50405214, 3-morpholin-4-yl-1,2,3-oxadiazole-5-ylamine, D07161, Q1130256, BRD-K72922393-003-15-2, 5-imino-3-morpholino-5H-1,2,3-oxadiazol-3-ium-2-ide, 3-Morpholin-4-yl-1,2,3-oxadiazol-3-ium-5-amine chloride, 5-azanidyl-3-(morpholin-4-yl)-1,2,3|E?-oxadiazol-3-ylium, (3-morpholino-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-ylidene)amine;hydrochloride, 3-(4-morpholinyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine;hydrochloride, 5-Amino-3-(4-morpholinyl)-1,2,3-oxadiazolium Inner Salt; Linsidomine; SIN 1; Sydnonimine-1;
Theoretical properties:
molecular_formula: C6H10N4O2
molecular_weight: 170.17 g/mol
exact_mass: 170.08037557 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 12
topological_polar_surface_area: 49.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Linsidomine is a member of morpholines.
chembl: LINSIDOMINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Linsidomine (3-morpholinosydnonimine or SIN-1) is a vasodilator. It is a metabolite of the antianginal drug molsidomine and acts by releasing NO from the endothelial cells nonenzymatically. It also hyperpolarizes the cell membrane through influencing the sodium-potassium pump and thereby rendering it less responsive to adrenergic stimulation. Linsidomine injection at a dose of 1 mg produces usable erection in about 70% of patients and full erection in up to 50% of patients. Linsidomine does not appear to be associated with priapism.
Linsidomine is neurotoxic and promotes oxidative stress on neurons. Linsidomine is a peroxynitrite-generating compound involved in the pathogenesis of neurodegenerative diseases.
SMILES: O=C(N1CCN(CC(=O)OCC)CC1)/C=C/c2cc(OC)c(OC)c(c2)OC
InChIKey: XDUOTWNXVDBCDY-VOTSOKGWSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: CINEPAZET is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: Efloxate
SMILES: O=c1c2c(oc(c1)-c3ccccc3)cc(OCC(=O)OCC)cc2
InChIKey: ZVXBAHLOGZCFTP-UHFFFAOYSA-N
Synonyms: Efloxate, 119-41-5, Efloxato, Efloxatum, ethyl 2-((4-oxo-2-phenyl-4H-chromen-7-yl)oxy)acetate, NSC-758891, CZU6V3902K, DTXSID3048736, DTXCID0028662, ((4-Oxo-2-phenyl-4H-1-benzopyran-7-yl)oxy)acetic acid ethyl ester, ethyl 2-[(4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetate, RefChem:920850, C01DX13, 204-321-9, Angorlisin, Corosanin, Flacethyle, Oxiflavil, Oxyflavil, Recordil, Coril, Domucor, Dilatan kore, NCGC00182622-01, NCGC00182622-02, Ethyl-((4-oxo-2-phenyl-4H-1-benzopyran-7-yl)oxy) acetate, Ethyl 7-flavonoxyacetate, Eflossato [DCIT], Ethyl 7-hydroxyflavone, Eflossato, Efloxate [INN:JAN], Efloxato [INN-Spanish], Ethyl flavone-7-oxyacetate, Flavone-7-ethyl-oxyacetate, Ethyl flavon-7-yloxyacetate, CAS-119-41-5, 7-Flavone ethyl hydroxyacetate, CCRIS 5253, RE 1-0185, 7-Flavonoxyacetic acid ethyl ester, 7-alpha-(Acetoxyethane)-oxyflavone, EINECS 204-321-9, REC 1-0185, BRN 0313027, UNII-CZU6V3902K, Efloxate (Standard), Efloxate (JAN/INN), EFLOXATE [INN], EFLOXATE [JAN], EFLOXATE [MI], Maybridge3_003026, EFLOXATE [MART.], EFLOXATE [WHO-DD], ethyl 2-(4-oxo-2-phenylchromen-7-yl)oxyacetate, Oprea1_663744, 4-18-00-00695 (Beilstein Handbook Reference), MLS000859001, SCHEMBL309159, orb1710748, CHEMBL1349073, CHEBI:31531, HY-B0930R, ZVXBAHLOGZCFTP-UHFFFAOYSA-N, HMS1439J12, HMS2787P19, HMS3264O09, Pharmakon1600-01504518, AAA11941, HY-B0930, Tox21_113177, Tox21_113178, MFCD00276170, NSC758891, AKOS030526077, CCG-213948, CS-4399, DB13333, NSC 758891, ACETIC ACID, ((4-OXO-2-PHENYL-4H-1-BENZOPYRAN-7-YL)OXY)-, ETHYL ESTER, IDI1_014413, NCGC00182622-03, DA-73019, MS-24824, SMR000459180, SBI-0207066.P001, NS00001790, D01135, F85196, AB00643675_07, ethyl 2-(4-oxo-2-phenyl-chromen-7-yl)oxyacetate, Q962269, SR-01000760674, SR-01000760674-2, BRD-K55166090-001-03-3, BRD-K55166090-001-07-4, BRD-K55166090-001-09-0, Ethyl [(4-oxo-2-phenyl-4H-1-benzopyran-7-yl)oxy]acetate
Theoretical properties:
molecular_formula: C19H16O5
molecular_weight: 324.3 g/mol
exact_mass: 324.09977361 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 6
heavy_atom_count: 24
topological_polar_surface_area: 61.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Efloxate is an organic molecular entity.
chembl: EFLOXATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Efloxate is a vasodilator.
Compound: Imolamine
SMILES: o1nc(-c2ccccc2)n(c1=N)CCN(CC)CC
InChIKey: MGSPDRWOUCPKNZ-UHFFFAOYSA-N
Synonyms: Imolamine, 318-23-0, Imolamina, Imolaminum, K5F4RU5VQJ, 3-Phenyl-4-diethylaminoethyl-5-imino-1,2,4-oxadiazol, RefChem:148037, C01DX09, 4-(2-(diethylamino)ethyl)-5-imino-3-phenyl-delta(2)-1,2,4-oxadiazoline, diethyl(2-(5-imino-3-phenyl-4,5-dihydro-1,2,4-oxadiazol-4-yl)ethyl)amine, 206-267-1, N,N-diethyl-2-(5-imino-3-phenyl-1,2,4-oxadiazol-4-yl)ethanamine, Imolamine (INN), IMOLAMINE [INN], Imolaminum [INN-Latin], Imolamina [INN-Spanish], UNII-K5F4RU5VQJ, Imolamine [INN:BAN:DCF], Imolamin, EINECS 206-267-1, IMOLAMINE [MI], IMOLAMINE [WHO-DD], SCHEMBL932654, orb1740023, CHEMBL2104282, DTXSID00861870, CHEBI:135072, 4-(2-Diethylaminoethyl)-4,5-dihydro-5-imino-3-phenyl-1,2,4-oxadiazol, DB09284, HY-171241, NS00007253, D07159, Q940529, 4-(2-(diethylamino)ethyl)-5-imino-3-phenyl- delta(2)-1,2,4-oxadiazoline, N,N-Diethyl-2-(5-imino-3-phenyl-1,2,4-oxadiazol-4(5H)-yl)ethan-1-amine, 4-(2-(DIETHYLAMINO)ETHYL)-5-IMINO-3-PHENYL-.DELTA.(SUP 2)-1,2,4-OXADIAZOLINE, 4-(2-(Diethylamino)ethyl)-5-imino-3-phenyl-delta(sup 2)-1,2,4-oxadiazoline
Theoretical properties:
molecular_formula: C14H20N4O
molecular_weight: 260.33 g/mol
exact_mass: 260.16371127 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 19
topological_polar_surface_area: 51.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 165ºC
melting_point: 154-155ºC
Descriptions:
pubchem: Imolamine is a ring assembly and an oxadiazole.
chembl: IMOLAMINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Imolamine (INN, BAN; brand names Angolon, Angoril, Circuline, Irri-Cor, Irrigor, Coremax) is a coronary vasodilator which is used in the treatment of angina pectoris and as a local anesthetic.
Use patents:
Compound: Etafenone
SMILES: O=C(c1c(OCCN(CC)CC)cccc1)CCc2ccccc2
InChIKey: OEGDFSLNGABBKJ-UHFFFAOYSA-N
Synonyms: Etafenone, 90-54-0, Etafenona, Etafenonum, DTXSID6046181, 0I14K589E7, LG 11457, 1-(2-(2-(diethylamino)ethoxy)phenyl)-3-phenylpropan-1-one, 1-[2-[2-(diethylamino)ethoxy]phenyl]-3-phenylpropan-1-one, 1-{2-[2-(diethylamino)ethoxy]phenyl}-3-phenylpropan-1-one, DTXCID4026181, 2'-(2-(Diethylamino)ethoxy)-3-phenylpropiophenone, 2'-[2-(Diethylamino)ethoxy]-3-phenylpropiophenone, etaphenone, RefChem:137982, C01DX07, 2-(2-(Diethylamino)ethoxy)-3-phenylpropiophenone, 202-002-9, Etafenon, Etafenone [INN], Etafenone (INN), NCGC00160484-01, 1-Propanone, 1-[2-[2-(diethylamino)ethoxy]phenyl]-3-phenyl-, CAS-90-54-0, Etafenonum [INN-Latin], Etafenona [INN-Spanish], UNII-0I14K589E7, EINECS 202-002-9, ETAFENONE [MI], ETAFENONE [WHO-DD], Oprea1_221573, SCHEMBL77987, orb1697278, CHEMBL1736151, SCHEMBL29406308, CHEBI:135389, Tox21_111846, STK321191, AKOS003377535, Tox21_111846_1, DB13845, NCGC00160484-02, 1-[2-[2-(Diethylamino)ethoxy]phenyl]-3-phenyl-1-propanone; 2'-[2-(Diethylamino)ethoxy]-3-phenylpropiophenone, NS00004902, D07922, SR-01000883752, SR-01000883752-1, BRD-K84971356-001-01-4, 1-[2-(2-diethylaminoethyloxy)phenyl]-3-phenyl-propan-1-one
Theoretical properties:
molecular_formula: C21H27NO2
molecular_weight: 325.4 g/mol
exact_mass: 325.204179104 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 10
heavy_atom_count: 24
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Etafenone is an aromatic compound.
chembl: ETAFENONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Etafenone is a vasodilator which has been used as an antianginal agent.
Compound: Hexobendine
SMILES: O=C(OCCCN(CCN(CCCOC(=O)c1cc(OC)c(OC)c(c1)OC)C)C)c2cc(OC)c(OC)c(c2)OC
InChIKey: KRQAMFQCSAJCRH-UHFFFAOYSA-N
Synonyms: Hexobendine, 54-03-5, Hexobendinum, Hexobendina, B6X4SYR93B, Benzoic acid, 3,4,5-trimethoxy-, 1,2-ethanediylbis((methylimino)-3,1-propanediyl) ester, DTXSID20202302, Benzoic acid, 3,4,5-trimethoxy-, 1,2-ethanediylbis[(methylimino)-3,1-propanediyl] ester, 3-[methyl(2-{methyl[3-(3,4,5-trimethoxybenzoyloxy)propyl]amino}ethyl)amino]propyl 3,4,5-trimethoxybenzoate, esobendina, 3-(methyl(2-(methyl(3-(3,4,5-trimethoxybenzoyloxy)propyl)amino)ethyl)amino)propyl 3,4,5-trimethoxybenzoate, RefChem:788260, C01DX06, DTXCID80124793, 200-189-1, Ditrimin, Ditrymine, Hexabendin, Ditrimine, ST 7090, 3-[methyl-[2-[methyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]amino]ethyl]amino]propyl 3,4,5-trimethoxybenzoate, 3,4,5-Trimethoxybenzoic acid, diester with 3,3'-(ethylenebis(methylimino))di-1-propanol, Hexobendin, Benzoic acid, 3,4,5-trimethoxy-, diester with 3,3'-(ethylenebis(methylimino))di-1-propanol, Hexobendinum [INN-Latin], Hexobendina [INN-Spanish], (Ethane-1,2-diylbis(methylazanediyl))bis(propane-3,1-diyl) bis(3,4,5-trimethoxybenzoate), Hexobendine [USAN:INN:BAN], EINECS 200-189-1, UNII-B6X4SYR93B, BRN 2200156, 3,4,5-Trimethoxybenzoic acid, diester with 3,3'-[ethylenebis(methylimino)]di-1-propanol, 4,7-Dimethyl-4,7-diazadecamethylenbis(3,4,5-trimethoxybenzoat), HEXOBENDINE [MI], HEXOBENDINE [INN], Hexobendine (USAN/INN), HEXOBENDINE [USAN], 3,3'-(Ethylenebis(methylimino))di-1-propanol 3,4,5-trimethoxybenzoate diester, HEXOBENDINE [MART.], HEXOBENDINE [WHO-DD], SCHEMBL125629, CHEMBL127300, CHEBI:135843, BDBM50225480, EBC-27363, DB13265, NS00007037, D04438, EN300-19767883, BRD-K23741141-003-01-1, BRD-K23741141-003-02-9, Q12745373, (Ethane-1,2-diyl)bis[(methylazanediyl)propane-3,1-diyl] bis(3,4,5-trimethoxybenzoate), 3-(Methyl[2-(methyl(3-[(3,4,5-trimethoxybenzoyl)oxy]propyl)amino)ethyl]amino)propyl 3,4,5-trimethoxybenzoate #, Benzoic acid, 3,4,5-trimethoxy-, 1,1'-[1,2-ethanediylbis[(methylimino)-3,1-propanediyl]] ester
Theoretical properties:
molecular_formula: C30H44N2O10
molecular_weight: 592.7 g/mol
exact_mass: 592.29959560 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 12
rotatable_bond_count: 21
heavy_atom_count: 42
topological_polar_surface_area: 114 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Hexobendine is a trihydroxybenzoic acid.
chembl: HEXOBENDINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Hexobendine is a vasodilator that acts as an adenosine reuptake inhibitor.
Compound: Carbocromen
SMILES: O=c1oc2c(ccc(c2)OCC(=O)OCC)c(c1CCN(CC)CC)C
InChIKey: KLOIYEQEVSIOOO-UHFFFAOYSA-N
Synonyms: Carbocromen, Chromonar, Carbochromen, Carbocromene, 804-10-4, Carbochromene, Carbocromeno, Carbocromenum, AG-3 FREE BASE, R0C9NIE5JJ, A-27053 FREE BASE, NSC-110430 FREE BASE, Acetic acid, ((3-(2-(diethylamino)ethyl)-4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy)-, ethyl ester, DTXSID60230301, ethyl 2-({3-[2-(diethylamino)ethyl]-4-methyl-2-oxo-2H-chromen-7-yl}oxy)acetate, ethyl 2-((3-(2-(diethylamino)ethyl)-4-methyl-2-oxo-2H-chromen-7-yl)oxy)acetate, RefChem:125915, C01DX05, DTXCID20152792, 212-356-6, Carbocromen [INN], Carbochromen; Carbochromene, ethyl 2-[3-[2-(diethylamino)ethyl]-4-methyl-2-oxochromen-7-yl]oxyacetate, Carbocromen (INN), Karbokromen (russian), Casella 4489, Carbocromene [INN-French], Carbocromenum [INN-Latin], Carbocromeno [INN-Spanish], NSC110430, EINECS 212-356-6, UNII-R0C9NIE5JJ, BRN 1691147, Ethyl ((3-(2-(diethylamino)ethyl)-4-methyl-2-oxo-2H-chromen-7-yl)oxy)acetate, ethyl ({3-[2-(diethylamino)ethyl]-4-methyl-2-oxo-2H-chromen-7-yl}oxy)acetate, 3-[.beta.-(diethylamino)ethyl]-4-methyl-7-(carbethoxymethoxy)-coumarin hydrochloride, CHROMONAR [MI], Oprea1_632400, CARBOCROMEN [WHO-DD], 5-18-12-00048 (Beilstein Handbook Reference), SCHEMBL309094, CHEMBL163672, SCHEMBL29724124, CHEBI:135525, EBC-12381, DB13279, NS00006111, D07619, EN300-19767864, Q5037872, beta-diethylaminoethyl-4-methyl-7-ethoxycarbonylmethoxy coumarin, ethyl 2-[3-(2-diethylaminoethyl)-4-methyl-2-oxo-chromen-7-yl]oxyacetate, Ethyl ({3-[2-(diethylamino)ethyl]-4-methyl-2-oxo-2H-1-benzopyran-7-yl}oxy)acetate, ((3-(2-(DIETHYLAMINO)ETHYL)-4-METHYL-2-OXO-2H-1-BENZOPYRAN-7-YL)OXY)ACETIC ACID ETHYL ESTER, [[3-[2-(Diethylamino)ethyl]-4-methyl-2-oxo-2H-1-benzopyran-7-yl]oxy]acetic acid, ethyl ester, hydrochloride
Theoretical properties:
molecular_formula: C20H27NO5
molecular_weight: 361.4 g/mol
exact_mass: 361.18892296 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 10
heavy_atom_count: 26
topological_polar_surface_area: 65.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Carbocromen is a member of coumarins.
chembl: CHROMONAR is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Carbocromen (chromonar) is a vasodilator.  It was used as a coronary dilator between 1963 and 1966.