JAZL/ChemGist-CHON huggingface dataset:
Compound: Codeine-6-glucuronide
SMILES: O=C(O)[C@H]1O[C@@H](O[C@H]2C=C[C@H]3[C@@H]4N(C)CC[C@@]53[C@H]2Oc6c(OC)ccc(c56)C4)[C@H](O)[C@H]([C@@H]1O)O
InChIKey: CRWVOYRJXPDBPM-HSCJLHHPSA-N
Synonyms: Codeine-6-glucuronide, 20736-11-2, E2M937KY47, DTXSID60942952, beta-D-Glucopyranosiduronic acid, (5alpha,6alpha)-7,8-didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-yl, RefChem:127383, DTXCID301371334, C16577, (2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid, UNII-E2M937KY47, codeine glucuronide, Codeine-6G, Codeine 6-beta-D-Glucuronide, SCHEMBL6753388, CHEMBL5665426, CHEBI:80580, BDBM224022, C-6-G HYDRATE-TRIFLUOROACETATE, Codeine-6-ss-D-glucuronide-D3 solution, NS00001501, Glucopyranosiduronic acid, codeine, b-D- (6CI), Codeine 6-beta-D-Glucuronide 0.1 mg/ml in Water, Codeine 6-beta-D-Glucuronide 1.0 mg/ml in Water, Q5140137, .BETA.-D-GLUCOPYRANOSIDURONIC ACID, (5.ALPHA.,6.ALPHA.)-7,8-DIDEHYDRO-4,5-EPOXY-3-METHOXY-17-METHYLMORPHINAN-6-YL, 3-Methoxy-17-methyl-5alpha-7,8-didehydro-4,5-epoxymorphinan-6alpha-yl beta-D-glucopyranosiduronic acid, beta-D-Galactopyranosiduronic acid, (5alpha,6alpha)-7,8-didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-yl, Glucopyranosiduronicacid, 7,8-didehydro-4,5a-epoxy-3-methoxy-17-methylmorphinan-6a-yl, b-D- (8CI), Morphinan, 7,8-didehydro-4,5a-epoxy-6a-(b-D-glucopyranuronosyloxy)-3-methoxy-17-methyl- (8CI)
Theoretical properties:
molecular_formula: C24H29NO9
molecular_weight: 475.5 g/mol
exact_mass: 475.18423150 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 4
heavy_atom_count: 34
topological_polar_surface_area: 138 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 248-250 °C
solubility: High
Descriptions:
pubchem: Codeine-6-glucuronide is a morphinane alkaloid.
chembl: Unnamed Compound is a unknown type listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Codeine-6-glucuronide (C6G) is a major active metabolite of codeine and may be responsible for as much as 60% of the analgesic effects of codeine. C6G exhibits decreased immunosuppressive effects compared to codeine. During its metabolism, codeine is conjugated with glucuronic acid by the enzyme UDP-Glucuronosyltransferase-2B7 (UGT2B7) to form codeine-6-glucuronide.
Compound: Levopimaric acid
SMILES: O=C(O)[C@]1([C@H]2[C@@]([C@@H]3C(=CC(C(C)C)=CC3)CC2)(CCC1)C)C
InChIKey: RWWVEQKPFPXLGL-ONCXSQPRSA-N
Synonyms: Levopimaric acid, l-Pimaric acid, 79-54-9, l-Sapietic acid, beta-Pimaric acid, .beta.-Pimaric acid, (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid, UNII-6073C2A77I, delta6,8(14)-Abietadienoic acid, NSC 4827, NSC-4827, .DELTA.6,8(14)-Abietadienoic acid, 6073C2A77I, (-)-LEVOPIMARIC ACID, LEVOPIMARIC ACID [MI], DTXSID20878526, 13-isopropylpodocarpa-8(14),12-dien-15-oic acid, Podocarpa-8(14),12-dien-15-oic acid, 13-isopropyl-, (1R,4aR,4bS,10aR)-7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid, 1-PHENANTHRENECARBOXYLIC ACID, 1,2,3,4,4A,4B,5,9,10,10A-DECAHYDRO-1,4A-DIMETHYL-7-(1-METHYLETHYL)-, (1R,4AR,4BS,10AR)-, 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,9,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R-(1alpha,4abeta, 4balpha,10aalpha))-, 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,9,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1theta-(1alpha,4abeta,4balpha,10aalpha))-, Levopimarate, L-Pimarate, I2-Pimaric acid, RefChem:153226, DTXCID201016571, 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,9,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R-(1.alpha.,4a.beta.,4b.alpha.,10a.alpha.))-, Podocarpa-8(14),12-dien-15-oic acid, 13-isopropyl-(8CI), 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,9,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R-(1alpha,4abeta,4balpha,10aalpha))-, RWWVEQKPFPXLGL-UHFFFAOYSA-N, NSC4827, CHEMBL5401505, (1R,4aS,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydro phenanthrene-1-carboxylic acid, SCHEMBL152258, orb1690255, CHEBI:29615, HY-N7431, Podocarpa-8(14), 13-isopropyl-, BDBM50617195, 8(14),12-abietadien-18-oic acid, AKOS032946285, DA-54883, FL168574, CS-0128313, NS00125171, Q6535822, (1R,4?S,4?R)-1,4?-Dimethyl-7-propan-2-yl-2,3,4,4?,5,9,10,10?-octahydro phenanthrene-1-carboxylic acid, 1-Phenanthrenecarboxylic acid,2,3,4,4a,4b,5,9,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1.alpha.,4a.beta.,4b.alpha.,10a.alpha.)]-
Theoretical properties:
molecular_formula: C20H30O2
molecular_weight: 302.5 g/mol
exact_mass: 302.224580195 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 22
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: L-Pimaric acid is a diterpenoid.
wikipedia: Levopimaric acid is an abietane-type of diterpene resin acid. It is a major constituent of pine oleoresin with the chemical formula of C20H30O2.  In general, the abietene types of diterpene resin acid have various biological activities, such as antibacterial, cardiovascular and antioxidant. Levopimaric acid accounts for about 18 to 25% of pine oleoresin. The production of oleoresin by conifer species is an important component of the defense response against insect attack and fungal pathogen infection.
Compound: SCHEMBL23833504
SMILES: O=C(O)C1=CC2=CCC3C4C(C(C(=O)NC(C)(C)C)CC4)(C)CCC3C2(C)CC1
InChIKey: VAPSMQAHNAZRKC-UHFFFAOYSA-N
Synonyms: SCHEMBL23833504, DTXSID80861252, AKOS015962148, AC-3445, 17-(tert-Butylcarbamoyl)androsta-3,5-diene-3-carboxylic acid
Theoretical properties:
molecular_formula: C25H37NO3
molecular_weight: 399.6 g/mol
exact_mass: 399.27734404 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 29
topological_polar_surface_area: 66.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Lapisteride
SMILES: O=C1N[C@H]2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@@H](C(=O)NC(c5ccc(OC)cc5)(C)C)CC4)(C)CC3)CC2)(C)C=C1
InChIKey: NAGKTIAFDQEFJI-DPMIIFTQSA-N
Synonyms: Lapisteride, 142139-60-4, CS 891, Lapisteride [INN:BAN], lapisterida, UNII-T50SJ23G82, T50SJ23G82, N-(1-(4-Methoxyphenyl)-1-methylethyl)-3-oxo-4-aza-5alpha-androst-1-ene-17beta-carboxamide, LAPISTERIDE [INN], N-(1-(4-METHOXYPHENYL)-1-METHYLETHYL)-3-OXO-4-AZA-5.ALPHA.-ANDROST-1-ENE-17.BETA.-CARBOXAMIDE, lapisteridum, RefChem:152354, (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[2-(4-methoxyphenyl)propan-2-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide, orb1700173, SCHEMBL6808834, CHEMBL2104358, DTXSID801029879, AKOS040748721, DA-54791, TS-08564, HY-106174, Q6488229
Theoretical properties:
molecular_formula: C29H40N2O3
molecular_weight: 464.6 g/mol
exact_mass: 464.30389314 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 34
topological_polar_surface_area: 67.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Lapisteride (INN; CS-891) is a dual inhibitor of both isoforms of the enzyme 5α-reductase. It was under investigation for the treatment of benign prostatic hyperplasia (BPH) and androgenic alopecia, but was never marketed.
Compound: 1,2-DIAMINOPROPANE
SMILES: NC(CN)C
InChIKey: AOHJOMMDDJHIJH-UHFFFAOYSA-N
Synonyms: 1,2-DIAMINOPROPANE, Propylenediamine, 78-90-0, 1,2-Propanediamine, 2,3-Diaminopropane, 2A4P522UGO, DTXSID4021761, DL-1,2-Propanediamine, NSC-175731, 1-Methyl-1,2-diaminoethane, DTXCID701761, CHEBI:30630, RefChem:411509, 201-155-9, propane-1,2-diamine, 1,2-Propylenediamine, Propylene diamine, 1-methylethylenediamine, 10424-38-1, MFCD00008089, 1,2 Diaminopropane, rac 1,2-Diaminopropane, Propane, 1,2-diamino-, (R)-(-)-1,2-Diaminopropane, CCRIS 4863, 1,2-propane diamine, 2-methylethylenediamine, EINECS 201-155-9, UN2258, NSC 175731, BRN 0605274, UNII-2A4P522UGO, AI3-11523, 2-Aminopropylamine, 1,2-diamino-propane, 1,2-propylene diamine, 1,2-Trimethylenediamine, 1,2-Diamino-n-propane, EC 201-155-9, methyl-ethane-1,2-diamine, 1-methyl-1,2-ethanediamine, SCHEMBL27327, SCHEMBL94354, 1,2-Diaminopropane, 99%, PROPYLENEDIAMINE [MI], 4-04-00-01255 (Beilstein Handbook Reference), SCHEMBL656575, SCHEMBL928763, SCHEMBL989219, WLN: ZY1&1Z, SCHEMBL2368863, SCHEMBL3733657, SCHEMBL5926056, CHEMBL1319459, SCHEMBL10431434, N,N'-Dimethyl-1,2-diaminopropane, Tox21_202135, 1,2-Propanediamine, (.+/-.)-, BBL027674, MSK165295, NSC175731, STL372705, (+/-)-1,2-DIAMINOPROPANE, AKOS000119821, AKOS016042091, SB33984, SB38321, UN 2258, CAS-78-90-0, 1,2-Diaminopropane 1,2-Proplenediamine, NCGC00090951-01, NCGC00090951-02, NCGC00259684-01, FD138906, DB-056342, D0113, NS00007190, EN300-19622, 1,2-Propylenediamine [UN2258]  [Corrosive], F094789, Q161461, B007CB1E-9CAC-43C8-A500-624DA1818ADC, F2191-0283, Z104474490, AG-G-64138, (R)-(+)-Diaminopropane Hydrochloride, 6852-78-4, (R)-1,2-PROPANEDIAMINE, AC1L9L9S, (2R)-propane-1,2-diamine, CTK2F2149, (R)-(-)-1,2-Diaminopropane, FT-0605029
Theoretical properties:
molecular_formula: C3H10N2
molecular_weight: 74.13 g/mol
exact_mass: 74.084398327 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 5
topological_polar_surface_area: 52 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 248.9 °F at 760 mmHg (NTP, 1992)
melting_point: -35 °F (NTP, 1992)
density: 0.8584 (NTP, 1992) - Less dense than water; will float
solubility: Very soluble (NTP, 1992)
flash_point: 92 °F (NFPA, 2010)
vapor_pressure: 9.0 [mmHg]
Descriptions:
pubchem: Propylenediamine is a diamine that is propane substituted by amino groups at positions 1 and 2. Propylenediamine is commonly used as a bidentate ligand in the formation of coordination complexes. It has a role as a ligand.
chebi: A diamine that is propane substituted by amino groups at positions 1 and 2. Propylenediamine is commonly used as a bidentate ligand in the formation of coordination complexes.
wikipedia: 1,2-Diaminopropane (propane-1,2-diamine) is organic compound with the formula CH3CH(NH2)CH2NH2. A colorless liquid, it is the simplest chiral diamine.
Compound: 6beta-Naltrexol-d4
SMILES: O1c2c(O)ccc3c2[C@@]45[C@@]1([C@](O)(C(C[C@@]4(O)[C@H](N(CC6CC6)CC5)C3)([2H])[2H])[2H])[2H]
InChIKey: JLVNEHKORQFVQJ-NCRVCFHNSA-N
Synonyms: 6beta-Naltrexol-d4, 6b-Naltrexol-d4, 6?-NALTREXOL-D4, (5a,6ss)-17-(Cyclopropylmethyl)-4,5-epoxy-morphinan-d4-3,6,14-triol;, SCHEMBL21314968, DTXSID501018245, 17-(Cyclopropylmethyl)(5,6,7,7-~2~H_4_)-5alpha-4,5-epoxymorphinan-3,6beta,14-triol
Theoretical properties:
molecular_formula: C20H25NO4
molecular_weight: 347.4 g/mol
exact_mass: 347.20346526 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 25
topological_polar_surface_area: 73.2 Å²
isotope_atom_count: 4
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
{"pubchem": null, "chebi": null, "chembl": null, "wikipedia": "6\u03b2-Naltrexol, or 6\u03b2-hydroxynaltrexone (developmental code name AIKO-150), is a peripherally-selective opioid receptor antagonist related to naltrexone. It is a major active metabolite of naltrexone formed by hepatic dihydrodiol dehydrogenase enzymes. With naltrexone therapy, 6\u03b2-naltrexol is present at approximately 10- to 30-fold higher concentrations than naltrexone at steady state due to extensive first-pass metabolism of naltrexone into 6\u03b2-naltrexol. In addition to being an active metabolite of naltrexone, 6\u03b2-naltrexol was itself studied for the treatment of opioid-induced constipation. It was found to be effective and well-tolerated, and did not precipitate opioid withdrawal symptoms or interfere with opioid pain relief, but development was not further pursued.\n6\u03b2-Naltrexol binds to the opioid receptors with affinity (Ki) values of 2.12 nM for the \u03bc-opioid receptor (MOR), 7.24 nM for the \u03ba-opioid receptor (KOR), and 213 nM for the \u03b4-opioid receptor (DOR). Hence, 6\u03b2-naltrexol shows 3.5-fold selectivity for the MOR over the KOR and 100-fold selectivity for the MOR over the DOR. Relative to naltrexone, 6\u03b2-naltrexol has about half the affinity for the MOR. In contrast to naltrexone, 6\u03b2-naltrexol is a neutral antagonist of the MOR (as opposed to an inverse agonist) and can antagonize the actions of both agonists and inverse agonists at the receptor.\n6\u03b2-Naltrexol is said to have very limited capacity to cross the blood\u2013brain barrier. However, 6\u03b2-naltrexol is still able to cross into the brain and produce central opioid receptor antagonism at sufficient levels. In animal studies, 6\u03b2-naltrexol showed about 10-fold separation in potency between peripheral and central opioid antagonism, whereas naltrexone showed no separation. Because it is a MOR neutral antagonist and hence does not reduce basal MOR signaling, 6\u03b2-naltrexol shows much lower potential for producing opioid withdrawal symptoms than naltrexone at doses achieving similar central opioid blockade in animal studies. Due to the very high levels of 6\u03b2-naltrexol that occur during naltrexone therapy, 6\u03b2-naltrexol may contribute to the central opioid receptor antagonism of naltrexone."}
Compound: alpha-Elemene
SMILES: C1(=CC(=C(C)C)CC[C@]1(C=C)C)C(C)C
InChIKey: QDUJKDRUFBJYSQ-OAHLLOKOSA-N
Synonyms: alpha-Elemene, 5951-67-7, .alpha.-Elemene, UNII-79BY281T5Y, ELEMENE, ALPHA, o-Menth-2-ene, 4-isopropylidene-1-vinyl-, 79BY281T5Y, (S)-6-Ethenyl-6-methyl-1-(1-methylethyl)-3-(1-methylethylidene)cyclohexene, (6S)-6-ethenyl-6-methyl-1-propan-2-yl-3-propan-2-ylidenecyclohexene, Cyclohexene, 6-ethenyl-6-methyl-1-(1-methylethyl)-3-(1-methylethylidene)-, (S)-, (+)-.ALPHA.-ELEMENE, a-elemene, 1-Isopropyl-6-methyl-3-(1-methylethylidene)-6-vinyl-1-cyclohexene-, (S)-, (+)-ALPHA-ELEMENE, RefChem:111224, QDUJKDRUFBJYSQ-HNNXBMFYSA-N, QDUJKDRUFBJYSQ-OAHLLOKOSA-N, (6S)-6-ETHENYL-6-METHYL-1-PROPAN-2-YL-3-PROPAN-2-YLIDENE-CYCLOHEXENE, SCHEMBL566178, DTXSID801364506, DB-310106, NS00124631, Q5358809, 6-Ethenyl-6-methyl-1-(1-methylethyl)-3-cyclohexene
Theoretical properties:
molecular_formula: C15H24
molecular_weight: 204.35 g/mol
exact_mass: 204.187800766 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 2
heavy_atom_count: 15
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Elemenes are a group of closely related natural chemical compounds found in a variety of plants.  The elemenes, which include α-, β-, γ-, and δ-elemene, are structural isomers of each other and are classified as sesquiterpenes.  The elemenes contribute to the floral aromas of some plants, and are used as pheromones by some insects.
Compound: 11029-06-4
SMILES: C1(=C[C@H](C(=C)C)[C@](C=C)(C)CC1)C(C)C
InChIKey: MXDMETWAEGIFOE-CABCVRRESA-N
Synonyms: 11029-06-4, DTXSID10149196, RefChem:131677, Elemene, delta-Elemene, (3R-trans)-4-ethenyl-4-methyl-3-(1-methylethenyl)-1-(1-methylethyl)-cyclohexene, (1R,2R)-delta-elemene, SCHEMBL17627747, CHEBI:132830, 20307-84-0, (3R,4R)-4-ethenyl-4-methyl-1-propan-2-yl-3-prop-1-en-2-ylcyclohexene, Q63409802, (R,R)-1-isopropyl-4-methyl-3-(prop-1-en-2-yl)-4-vinylcyclohexene, (3R,4R)-1-isopropyl-4-methyl-3-(prop-1-en-2-yl)-4-vinylcyclohexene, (3R,trans)-1-isopropyl-4-methyl-3-(prop-1-en-2-yl)-4-vinylcyclohexene
Theoretical properties:
molecular_formula: C15H24
molecular_weight: 204.35 g/mol
exact_mass: 204.187800766 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 3
heavy_atom_count: 15
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Delta-elemene is a sesquiterpene that is cyclohexene that is substituted at positions 1, 3, 4, and 4 by isopropyl, isopropenyl, methyl, and vinyl groups, respectively (the R,R stereoisomer). It has a role as an apoptosis inducer and a plant metabolite. It is a cyclic olefin, a monocyclic hydrocarbon and a sesquiterpene.
chebi: A sesquiterpene that is cyclohexene that is substituted at positions 1, 3, 4, and 4 by isopropyl, isopropenyl, methyl, and vinyl groups, respectively (the <i>R</i>,<i>R</i> stereoisomer).
wikipedia: Elemenes are a group of closely related natural chemical compounds found in a variety of plants.  The elemenes, which include α-, β-, γ-, and δ-elemene, are structural isomers of each other and are classified as sesquiterpenes.  The elemenes contribute to the floral aromas of some plants, and are used as pheromones by some insects.
Compound: CHEMBL334546
SMILES: O=C(OC)C1C(c2ccc(CC)cc2)CC3N(C1CC3)C
InChIKey: UAMCGXVVAUEEEU-UHFFFAOYSA-N
Synonyms: CHEMBL334546, 3-(4-Ethyl-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester, BDBM50053655, (R)-3-(4-Ethyl-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
Theoretical properties:
molecular_formula: C18H25NO2
molecular_weight: 287.4 g/mol
exact_mass: 287.188529040 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 21
topological_polar_surface_area: 29.5 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.
Compound: 1-Aminomethyl-5-methoxyindane
SMILES: O(c1cc2c(C(CN)CC2)cc1)C
InChIKey: WPBKCMLYKMDWRD-UHFFFAOYSA-N
Synonyms: 1-Aminomethyl-5-methoxyindane, (5-METHOXY-2,3-DIHYDRO-1H-INDEN-1-YL)METHANAMINE, 691876-69-4, 1H-Indene-1-methanamine, 2,3-dihydro-5-methoxy-, 585V6BDH9X, SCHEMBL3288369, DTXSID801029881, [(5-Methoxyindan-1-yl)methyl]amine, AKOS006303656, AB60834, 1415750-28-5, 2,3-Dihydro-5-methoxy-1H-indene-1-methanamine, Q4545765, 1-(5-METHOXY-2,3-DIHYDRO-1H-INDEN-1-YL)METHANAMINE
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:
wikipedia: 1-Aminomethyl-5-methoxyindane (AMMI), is a drug developed by a team led by David E. Nichols at Purdue University, which acts as a selective serotonin releasing agent (SSRA) and binds to the serotonin transporter (SERT) with similar affinity relative to DFMDA.
SMILES: O=C(NCCc1c2c(ccc(c2)O)[nH]c1)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChIKey: QJDNHGXNNRLIGA-DOFZRALJSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An <em>N</em>-acylserotonin obtained by formal condensation of the carboxy group of arachidonic acid with the primary amino group of serotonin.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 8-Azabicyclo(3.2.1)octan-3-ol, 8-methyl-, benzoate (ester), endo-
SMILES: O=C(O[C@@H]1C[C@@H]2N(C)[C@H](C1)CC2)c3ccccc3
InChIKey: XQJMXPAEFMWDOZ-BTTYYORXSA-N
Synonyms: 8-Azabicyclo(3.2.1)octan-3-ol, 8-methyl-, benzoate (ester), endo-, RefChem:1074653, TROPACOCAINE, Tropacaine, Pseudotropine benzoate, 537-26-8, Benzoylpseudotropine, Benzoylpseudotropeine, psi-Tropine benzoate, benzoyl tropine, o-Benzoyltropine, Benzoyl-psi-tropeine, Pseudotropanol benzilate, Benzilate of pseudotropanol, Tropacocain, Pseudotropine, benzoate (ester), CHEMBL1947051, CHEMBL1947052, 1I92X32F6H, exo-8-Methyl-8-azabicyclo(3.2.1)-octan-3-ol benzoate, (1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl benzoate, 1-alpha-H,5-alpha-H-Tropan-3-beta-ol, benzoate (ester), (1R,3r,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl benzoate, EINECS 208-662-4, 19145-60-9, BRN 0084408, 3|A-Benzoyloxytropane, Benzoyltropeine, UNII-1I92X32F6H, 3beta-benzoyloxytropane, 3alpha-benzoyloxytropane, 3I+/--Benzoyloxytropane, TROPACOCAINE [MI], 3.alpha.-Benzoyloxytropane, 5-21-01-00226 (Beilstein Handbook Reference), TROPACOCAINE [WHO-DD], SCHEMBL1103723, XQJMXPAEFMWDOZ-BTTYYORXSA-N, XQJMXPAEFMWDOZ-PBWFPOADSA-N, XQJMXPAEFMWDOZ-WDNDVIMCSA-N, DTXSID301315378, DTXSID601016911, BDBM50419731, BDBM50419747, AKOS040740353, AG-205/04712011, Q7845588, exo-8-Methyl-8-azabicyclo(3.2.1)octan-3-ol, benzoate (ester), (3-EXO)-8-METHYL-8-AZABICYCLO(3.2.1)OCTAN-3-OL 3-BENZOATE, 8-azabicyclo[3.2.1]octan-3-ol, 8-methyl-, benzoate (ester), (3-exo)-
Theoretical properties:
molecular_formula: C15H19NO2
molecular_weight: 245.32 g/mol
exact_mass: 245.141578849 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 18
topological_polar_surface_area: 29.5 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.
Compound: kelatorphan
SMILES: O=C(O)[C@@H](NC(=O)[C@H](Cc1ccccc1)CC(=O)NO)C
InChIKey: OJCFZTVYDSKXNM-GXSJLCMTSA-N
Synonyms: kelatorphan, 92175-57-0, 46BBW2U5D6, (3-(N-Hydroxy)carboxamido-2-benzylpropanoyl)alanine, DTXSID90238911, L-Alanine, N-(4-(hydroxyamino)-1,4-dioxo-2-(phenylmethyl)butyl)-, (R)-, (3-(N-hydroxy)carboxamido-2--benzylpropanoyl)alanine, RefChem:794239, DTXCID40161402, (2S)-2-((2R)-2-benzyl-3-(hydroxycarbamoyl)propanamido)propanoic acid, N-((2R)-4-(Hydroxyamino)-1,4-dioxo-2-(phenylmethyl)butyl)-L-alanine, n-[(2r)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]-l-alanine, (2S)-2-[[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]propanoic acid, L-Alanine, N-[(2R)-4-(hydroxyamino)-1,4-dioxo-2-(phenylmethyl)butyl]-, UNII-46BBW2U5D6, L-ALANINE, N-((2R)-4-(HYDROXYAMINO)-1,4-DIOXO-2-(PHENYLMETHYL)BUTYL)-, 3b7u, CHEMBL85320, orb1707139, SCHEMBL7384459, BDBM92500, GTPL11656, ((R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl)-L-alanine, AKOS040741909, DB08040, DA-74747, HY-10827, MS-24208, CS-0002846, NS00070156, G13587, Q6385498, KEL
Theoretical properties:
molecular_formula: C14H18N2O5
molecular_weight: 294.30 g/mol
exact_mass: 294.12157168 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 7
heavy_atom_count: 21
topological_polar_surface_area: 116 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Kelatorphan is a drug which acts as a powerful and complete inhibitor of nearly all of the enzymes responsible for catabolism of the endogenous enkephalins, including neutral endopeptidase (NEP), dipeptidyl peptidase III (DPP3), aminopeptidase N (APN), and angiotensin-converting enzyme (ACE). In mice, with the intracerebroventricular co-administration of a 50 μg dose of kelatorphan (this route is necessary because kelatorphan is incapable of crossing the blood-brain-barrier) hence alongside exogenous [Met]enkephalin (ED50 approximately 10 ng), it potentiated the analgesic effects of the latter by 50,000 times. Kelatorphan also displays potent antinociceptive effects alone, and does not depress respiration, although at high doses it actually increases it.