JAZL/ChemGist-CHON huggingface dataset:
Compound: Gitoformatum
SMILES: O=C1OCC(=C1)C2C3(C(O)(C4C(C5(C(CC(OC6OC(C(OC7OC(C(OC8OC(C(OC=O)C(C8)OC=O)C)C(C7)OC=O)C)C(C6)OC=O)C)CC5)CC4)C)CC3)CC2OC=O)C
InChIKey: DOMHWKQEPDYUQX-UHFFFAOYSA-N
Synonyms: Gitoformatum, orb1697102, SCHEMBL1533678, AKOS040751910, NS00023083, D07147, Q5565139, 7685-23-6
Theoretical properties:
molecular_formula: C46H64O19
molecular_weight: 921.0 g/mol
exact_mass: 920.40417981 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 19
rotatable_bond_count: 17
heavy_atom_count: 65
topological_polar_surface_area: 233 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: D-Iditol
SMILES: O[C@H]([C@@H](O)[C@H](O)CO)[C@H](O)CO
InChIKey: FBPFZTCFMRRESA-ZXXMMSQZSA-N
Synonyms: D-Iditol, 25878-23-3, (2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol, Iditol, D-, 82FOM4R7CD, CHEBI:17459, DTXSID401336595, NSC-227898, RefChem:937726, GlyTouCan:G39147JV, DTXCID901766820, G39147JV, 24557-79-7, DL-Iditol, D-Idit, Iditol, DL-, MFCD09951922, BP8KW73WMG, EINECS 246-314-3, Fibrinogen (Bovine), Sorbitol Impurity 1, UNII-BP8KW73WMG, UNII-82FOM4R7CD, SCHEMBL16549, DTXSID701336594, HMS3264A12, Pharmakon1600-01300043, NSC755896, AKOS027250777, CCG-230932, HY-W145584, MI07130, NSC 227898, NSC-755896, DA-63436, SBI-0206685.P002, DB-254430, CS-0214576, I0724, NS00083912, C01489, SBI-0206685.0001, D-Iditol; Iditol, D- (8CI); NSC 227898, (2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexaol, Q5989072, BRD-K36513555-001-02-0
Theoretical properties:
molecular_formula: C6H14O6
molecular_weight: 182.17 g/mol
exact_mass: 182.07903816 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 5
heavy_atom_count: 12
topological_polar_surface_area: 121 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: D-iditol is the D-enantiomer of iditol. It has a role as a fungal metabolite. It is an enantiomer of a L-iditol.
chebi: The <small>D</small>-enantiomer of iditol.
wikipedia: Iditol is a sugar alcohol which accumulates in galactokinase deficiency.
Compound: tryptophan tryptophylquinone
SMILES: O=C1C(=O)C=C(c2[nH]c3ccccc3c2CC(N)C(=O)O)c4c1[nH]c(N)c4CCC(=O)O
InChIKey: XUQUDEQWGUKCGE-UHFFFAOYSA-N
Synonyms: tryptophan tryptophylquinone, 134645-25-3, Tryptophan-tryptophan quinone, DTXSID40905101, 4-(2'-Tryptophyl)tryptophan-6,7-dione, 2-amino-3-[2-[3-(2-carboxyethyl)-6,7-dihydroxy-2-iminoindol-4-yl]-1H-indol-3-yl]propanoic acid, Q7848812, 2-[2-Amino-3-(2-carboxyethyl)-6,7-dioxo-6,7-dihydro-1H-indol-4-yl]tryptophan, (2,4'-Bi-1H-indole)-3,3'-dipropanoic acid, alpha,alpha'-diamino-6',7'-dihydro-6',7'-dioxo-
Theoretical properties:
molecular_formula: C22H20N4O6
molecular_weight: 436.4 g/mol
exact_mass: 436.13828437 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 7
heavy_atom_count: 32
topological_polar_surface_area: 193 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Tryptophan tryptophylquinone (TTQ) is an enzyme cofactor, generated by posttranslational modification of amino acids within the protein. Methylamine dehydrogenase (MADH), an amine dehydrogenase, that requires TTQ for its catalytic function. It is found in the bacteria Paracoccus denitrificans.
Compound: 127292-42-6
SMILES: O1c2c(ccc(c2)C(N)CC)OC1
InChIKey: VEOUOCLRLNJOLJ-UHFFFAOYSA-N
Synonyms: 127292-42-6, alpha-Ethyl-1,3-benzodioxole-5-methanamine, RefChem:1076499, alpha, 1-(2H-1,3-Benzodioxol-5-yl)propan-1-amine, AC10C1L8VO, 1-(1,3-BENZODIOXOL-5-YL)PROPAN-1-AMINE, (1-(Benzodioxol-5-yl)propyl)amine, UNII-AC10C1L8VO, 1,3-Benzodioxole-5-methanamine, alpha-ethyl-, ALPHA (psychedelic), SCHEMBL12261523, DTXSID70562589, VEOUOCLRLNJOLJ-UHFFFAOYSA-N, DTXSID701027199, AKOS000124083, 1241677-25-7, 1-(1,3-Benzodioxol-5-yl)-1-propanamine, DB-290497, 1-Amino-1-(3,4-methylenedioxyphenyl)propane, .ALPHA.-ETHYL-3,4-METHYLENEDIOXYBENZYLAMINE, .ALPHA.-ETHYL-1,3-BENZODIOXOLE-5-METHANAMINE, 1,3-BENZODIOXOLE-5-METHANAMINE, .ALPHA.-ETHYL-
Theoretical properties:
molecular_formula: C10H13NO2
molecular_weight: 179.22 g/mol
exact_mass: 179.094628657 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 13
topological_polar_surface_area: 44.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: ALPHA, also known as 3,4-methylenedioxy-α-ethylbenzylamine, is a psychoactive drug of the substituted benzylamine group and a positional isomer of 3,4-methylenedioxyamphetamine (MDA). It is also a benzylamine analogue of 3,4-methylenedioxyamphetamine (MDA). ALPHA was first synthesized by Alexander Shulgin. In his book PIHKAL on the MDA page, the threshold dosage is listed as 10 mg. At mild threshold dosages (around 10 mg) there are eyes-closed "dreams" with some body tingling, at higher doses (up to 140 mg) was reported to produce a pleasant, positive feeling. This compound is not anoretic at any dose. Its duration is about 3 hours. Very little data exists about the pharmacological properties, metabolism, and toxicity of ALPHA. The drug was encountered as a novel designer drug by 1996.
SMILES: O=C/C(=C/c1ccccc1)/CCCCCC
InChIKey: GUUHFMWKWLOQMM-NTCAYCPXSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A member of the class of  cinnamaldehydes carrying a hexyl substituent at the α-position.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Setiptiline
SMILES: N1(CC=2c3c(cccc3)Cc4c(C2CC1)cccc4)C
InChIKey: GVPIXRLYKVFFMK-UHFFFAOYSA-N
Synonyms: Setiptiline, 57262-94-9, Org-8282, Setiptilina, ORG 8282, Setiptilinum, MO 8282, DTXSID50205886, MO-8282, 7L38105Z6E, CHEBI:135076, 13b,4a-carba-mianserin, RefChem:182617, 1,2,3,4-tetrahydro-2-methyl-9H-dibenzo(3,4-6,7)cyclohepta(1,2-C)pyridine, DTXCID80128377, 260-653-4, 4-methyl-4-azatetracyclo(13.4.0.02,?.0?,13)nonadeca-1(19),2(7),8,10,12,15,17-heptaene, Setiptiline [INN], 4-methyl-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),8,10,12,15,17-heptaene, 2,3,4,9-Tetrahydro-2-methyl-1H-dibenzo[3,4:6,7]cyclohepta[1,2-c]pyridine, Setiptiline (INN), Setiptilinum [Latin], Setiptilina [Spanish], 2,3,4,9-Tetrahydro-2-methyl-1H-dibenzo(3,4:6,7)cyclohepta(1,2-c)pyridine, 1H-Dibenzo(3,4:6,7)cyclohepta(1,2-c)pyridine, 2,3,4,9-tetrahydro-2-methyl-, EINECS 260-653-4, BRN 1650422, UNII-7L38105Z6E, 1H-Dibenzo[3,4:6,7]cyclohepta[1,2-c]pyridine, 2,3,4,9-tetrahydro-2-methyl-, 2,3,4,9-Tetrahydro-2-methyl-1H-dibenzo[3,4:6,7]cyclohepta[1,2-c]pyridine; Org 8282; MO-8282; Teciptilline;, Tecipul [as maleate], SETIPTILINE [MI], SETIPTILINE [MART.], SETIPTILINE [WHO-DD], SCHEMBL211362, orb1708532, CHEMBL2104895, SCHEMBL29414110, MSK11204, EX-A11188, MFCD00868385, AKOS030526164, CS-1181, DB09304, NCGC00378937-01, NCGC00378937-02, AC-37639, DA-67551, HY-32329, MS-23683, NS00053323, D08511, F84903, L003337, Q6590424, BRD-K36732695-001-01-9, 1,2,3,4-Tetrahydro-2-methyl-1H-dibenzo[3,4:6,7]cyclohepta[1,2-c]pyridine, 2-methyl-2,3,4,9-tetrahydro-1H-dibenzo[3,4:6,7]cyclohepta[1,2-c]pyridine, 4-methyl-4-azatetracyclo[13.4.0.0^{2,7.0^{8,13]nonadeca-1(19),2(7),8,10,12,15,17-heptaene, WOQ
Theoretical properties:
molecular_formula: C19H19N
molecular_weight: 261.4 g/mol
exact_mass: 261.151749610 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 20
topological_polar_surface_area: 3.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Setiptiline is a tetracyclic antidepressant that is 2,3,4,9-tetrahydro-1H-dibenzo[3,4:6,7]cyclohepta[1,2-c]pyridine carrying a methyl group at position 2. Its maleate salt is used for the treatment of depression in Japan. It has a role as an alpha-adrenergic antagonist and a serotonergic antagonist. It is a tetracyclic antidepressant and a tertiary amino compound. It is a conjugate base of a setiptiline(1+).
chebi: A tetracyclic antidepressant that is 2,3,4,9-tetrahydro-1<em>H</em>-dibenzo[3,4:6,7]cyclohepta[1,2-<em>c</em>]pyridine carrying a methyl group at position 2. Its maleate salt is used for the treatment of depression in Japan.
chembl: SETIPTILINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Setiptiline (brand name Tecipul), also known as teciptiline, is a tetracyclic antidepressant (TeCA) that acts as a noradrenergic and specific serotonergic antidepressant (NaSSA). It was launched in 1989 for the treatment of depression in Japan by Mochida.
SMILES: O=C(OC)C1=CO[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)\C(\[C@@H]1CC(=O)OCCc3cc(O)c(O)cc3)=C/C
InChIKey: RFWGABANNQMHMZ-WLFYAOHHSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A secoiridoid glycoside that is the methyl ester of 3,4-dihydro-2<em>H</em>-pyran-5-carboxylic acid which is substituted at positions 2, 3, and 4 by hydroxy, ethylidene, and carboxymethyl groups, respectively and in which the anomeric hydroxy group at position 2 has been converted into its β-<small>D</small>-glucoside and the carboxylic acid moiety of the carboxymethyl substituent has been converted to the corresponding 3,4-dihydroxyphenethyl ester (the 2<i>S</i>,3<i>E</i>,4<i>S</i> stereoisomer). The most important phenolic compound present in olive cultivars.
Compound: Femoxetine
SMILES: O(c1ccc(OC)cc1)C[C@@H]2[C@@H](c3ccccc3)CCN(C2)C
InChIKey: OJSFTALXCYKKFQ-YLJYHZDGSA-N
Synonyms: Femoxetine, 59859-58-4, (+)-Femoxetine, Femoxetina, Femoxetinum, 8Y719ZLX8C, DTXSID70208576, Piperidine, 3-((4-methoxyphenoxy)methyl)-1-methyl-4-phenyl-, (3R-trans)-, femoxitine, RefChem:140087, DTXCID20131067, trans-3-((4-methoxyphenoxy)methyl)-1-methyl-4-phenylpiperidine, trans-(+)-3-((4-methoxyphenoxy)methyl)-1-methyl-4-phenylpiperidine, Femoxetine [INN], (3R,4S)-3-[(4-methoxyphenoxy)methyl]-1-methyl-4-phenylpiperidine, CHEMBL94739, (+)-trans-3-((p-Methoxyphenoxy)methyl)-1-methyl-4-phenylpiperidine, (3R,4S)-3-(4-Methoxy-phenoxymethyl)-1-methyl-4-phenyl-piperidine, Femoxetinum [INN-Latin], Femoxetina [INN-Spanish], UNII-8Y719ZLX8C, NNC-20-4963, FEMOXETINE [MI], FEMOXETINE [MART.], FEMOXETINE [WHO-DD], SCHEMBL49869, fg4963, orb1819174, CHEBI:135330, BDBM50014247, TS-09508, HY-106644, CS-0026222, Q5442938, (3R,4S)-3-[(4-methoxyphenoxy)methyl]-1-methyl-4-phenyl-piperidine, 3-(4-Methoxy-phenoxymethyl)-1-methyl-4-phenyl-piperidine(femoxetine)
Theoretical properties:
molecular_formula: C20H25NO2
molecular_weight: 311.4 g/mol
exact_mass: 311.188529040 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 23
topological_polar_surface_area: 21.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Femoxetine is a member of piperidines.
chembl: FEMOXETINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Femoxetine (INN; tentative brand name Malexil; developmental code name FG-4963) is a drug related to paroxetine that was being developed as an antidepressant by Danish pharmaceutical company Ferrosan in 1975 before acquisition of the company by Novo Nordisk. It acts as a selective serotonin reuptake inhibitor (SSRI). Development was halted to focus attention on paroxetine instead, as femoxetine could not be administered as a daily pill.
Both femoxetine and paroxetine were invented in the 1970s. Jørgen Anders Christensen's name is on the patents and Jorgen Buus-Lassen's name is on the pharmacology paper.
After Ferrosan's acquisition, femoxetine died from neglect.
In a separate patent, Ferrosan stated that Femoxetine could be used as an appetite suppressant, using ten times the dosage than for paroxetine, 300 - 400mg daily.
Femoxetine has the same stereochemical properties as Nocaine, another agent with a similar structure claimed to have been synthesized using arecoline as the starting alkaloid.
Compound: Pixantrone
SMILES: O=C1c2c(C(=O)c3c1cncc3)c(NCCN)ccc2NCCN
InChIKey: PEZPMAYDXJQYRV-UHFFFAOYSA-N
Synonyms: Pixantrone, 144510-96-3, 6,9-bis(2-aminoethylamino)benzo[g]isoquinoline-5,10-dione, 6,9-Aea-biqdo, Pixantrona, F5SXN2KNMR, BBR-2778, 6,9-bis((2-aminoethyl)amino)benzo[g]isoquinoline-5,10-dione, BBR2778, Benz[g]isoquinoline-5,10-dione, 6,9-bis[(2-aminoethyl)amino]-, 6,9-Bis((2-aminoethyl)amino)benzo(g)isoquinoline-5,10-dione, 6,9-bis[(2-aminoethyl)amino]benzo[g]isoquinoline-5,10-dione, DTXSID10162744, 5,8-Bis((2-aminoethyl)amino)-2-aza-anthracene-9,10-dione, Benz(g)isoquinoline-5,10-dione, 6,9-bis((2-aminoethyl)amino)-, pixantronum, 6,9-bis(2-aminoethylamino)benzo(g)isoquinoline-5,10-dione, RefChem:929364, DTXCID1085235, SID225144373, 5,8-bis(2-aminoethylamino)-2-azaanthracene-9,10-dione, BBR 2778, Pixuvri (TN), 144675-97-8, UNII-F5SXN2KNMR, Pixantrone [USAN:INN:BAN], MFCD09837694, PIXANTRONE [MI], PIXANTRONE [INN], Pixantrone (USAN/INN), PIXANTRONE [USAN], PIXANTRONE [MART.], SCHEMBL7825, Pixantrone (BBR 2778), PIXANTRONE [WHO-DD], CHEMBL167731, GTPL7544, orb1689133, SCHEMBL29372192, CHEBI:135945, PEZPMAYDXJQYRV-UHFFFAOYSA-N, 6,9-Bis((2-aminoethyl)amino)benz(g)isoquinoline-5,10-dione, GLXC-07979, EX-A8131, EBC-26589, 6,9-BIS[(2-AMINOETHYL)AMINO]-5H,10H-BENZO[G]ISOQUINOLINE-5,10-DIONE, AKOS005145782, DB06193, SB16817, NCGC00274280-01, AC-26441, HY-13727, NS00068592, D05522, EN300-18707593, Q7199690, BRD-K48304345-332-01-6, (6,9-bis[(2-aminoethyl)amino]benzo[g]isoquinoline-5,10-dione)
Theoretical properties:
molecular_formula: C17H19N5O2
molecular_weight: 325.4 g/mol
exact_mass: 325.15387487 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 6
heavy_atom_count: 24
topological_polar_surface_area: 123 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Pixantrone is a member of isoquinolines.
chembl: PIXANTRONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Pixantrone (rINN; trade name Pixuvri) 
is an experimental antineoplastic (anti-cancer) drug, an analogue of mitoxantrone with fewer toxic effects on cardiac tissue. It acts as a topoisomerase II poison and intercalating agent. The code name BBR 2778 refers to pixantrone dimaleate, the actual substance commonly used in clinical trials.
Compound: Apronal
SMILES: O=C(NC(=O)C(C(C)C)CC=C)N
InChIKey: KSUUMAWCGDNLFK-UHFFFAOYSA-N
Synonyms: Apronal, 528-92-7, APRONALIDE, Allylisopropylacetylurea, (2-Isopropyl-4-pentenoyl)urea, Allylisopropylacetylcarbamide, N-(Aminocarbonyl)-2-(1-methylethyl)-4-pentenamide, V18J24E25E, [2-(propan-2-yl)pent-4-enoyl]urea, DTXSID00862125, (2-(propan-2-yl)pent-4-enoyl)urea, RefChem:558449, DTXCID10810935, 208-443-3, Isodormid, Sedormid, ALLYL ISOPROPYL ACETYLUREA, N-carbamoyl-2-propan-2-ylpent-4-enamide, (2-Isopropylpent-4-enoyl)urea, Isopropylallylazetylkarbamid, Urea, (2-isopropyl-4-pentenoyl)-, 4-Pentenamide, N-(aminocarbonyl)-2-(1-methylethyl)-, MFCD00210239, Allylisopropylacetylurea;Apronalide, EINECS 208-443-3, Isopropylallylazetylkarbamid [German], BRN 1775529, UNII-V18J24E25E, N-Carbamoyl-2-isopropyl-4-pentenamide, Allylisoprorylacetylurea, N-carbamoyl-2-isopropyl-pent-4-enamide, APRONALIDE [MI], (Allylisopropylacetyl)urea, APRONAL [WHO-DD], (+/-)-APRONALIDE, SCHEMBL662209, (Allylisopropylacetyl)carbamide, CHEMBL509282, orb1308644, APRONALIDE, (+/-)-, KSUUMAWCGDNLFK-UHFFFAOYSA-, Allylisopropylacetylurea,Apronalide, CHEBI:134827, N-(2-Isopropyl-4-pentenoyl)urea, 2-Isopropyl-4-pentenoyl-harnstoff, HMS5085M22, Apronalide 1.0 mg/ml in Methanol, HY-B2177, EBC-26160, MSK163027, N-(2-Isopropyl-4-pentenoyl)urea #, s6450, AKOS006272745, CS-7723, DB13221, AS-58738, ST095875, SY055539, DB-361963, A2844, N-(aminocarbonyl)-2-isopropylpent-4-enamide, N-Carbamoyl-2-(propan-2-yl)pent-4-enamide, NS00042922, D03975, D88535, N-(???methyl)-2-(methylethyl)pent-4-enamide, EN300-8092389, Q1095009, InChI=1/C9H16N2O2/c1-4-5-7(6(2)3)8(12)11-9(10)13/h4,6-7H,1,5H2,2-3H3,(H3,10,11,12,13)
Theoretical properties:
molecular_formula: C9H16N2O2
molecular_weight: 184.24 g/mol
exact_mass: 184.121177757 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 13
topological_polar_surface_area: 72.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Apronal is a N-acylurea.
chembl: APRONAL is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Apronal (brand name Sedormid), or apronalide, also known as allylisopropylacetylurea or allylisopropylacetylcarbamide, is a hypnotic/sedative drug of the ureide (acylurea) group synthesized in 1926 by Hoffmann-La Roche. Though it is not a barbiturate, apronal is similar in structure to the barbiturates (being an open-chain carbamide instead of having a heterocyclic ring). In accordance, it is similar in action to the barbiturates, although considerably milder in comparison (formerly used as a daytime sedative at doses of 1 to 2 grams every 3 to 4 hours). Upon the finding that it caused patients to develop thrombocytopenic purpura, apronal was withdrawn from clinical use.
Medicines with apronal are no longer used except in Japan and South Korea. Australian Therapeutic Goods Administration issued a safety alert in May 2023 which prohibits the sale, supply and use of Japanese EVE-branded products in Australia due to its dangerous side effects.
Compound: Hexapropymate
SMILES: O=C(OC1(CCCCC1)CC#C)N
InChIKey: MIRHIEAGDGUXKL-UHFFFAOYSA-N
Synonyms: Hexapropymate, 358-52-1, Merinax, 1-(prop-2-yn-1-yl)cyclohexyl carbamate, Hexapropimato, Hexapropymatum, 1-(2-Propynyl)-1-cyclohexanol carbamate, 1-(2-Propynyl)cyclohexanol carbamate, Hexapropymate [INN:BAN:DCF], 0J9RN2PRJ7, NSC-169094, DTXSID00189329, Hexapropymate (INN:BAN:DCF), RefChem:787437, DTXCID80111820, N05CM10, Cyclohexanol, 1-(2-propyn-1-yl)-, 1-carbamate, 206-618-9, Modirax, Hexopropynate, Lunamin, Esapropimato, Propynylcyclohexanol carbamate, LF 62, 1-(2-Propynyl)cyclohexyl carbamate, (1-prop-2-ynylcyclohexyl) carbamate, 1-Carbamoyloxy-1-(2-propynyl)cyclohexane, L 2103, CARBAMIC ACID, 1-(2-PROPYNYL)CYCLOHEXYL ESTER, Hexapropymate (INN), Lunamin; L2103; NSC 169094, HEXAPROPYMATE [INN], Hexapropymatum [INN-Latin], Hexapropimato [INN-Spanish], EINECS 206-618-9, L-2103, UNII-0J9RN2PRJ7, NSC 169094, BRN 3253991, Carbamate du propinylcyclohexanol [French], Cyclohexanol, 1-(2-propynyl)-, carbamate, Carbamate du propinylcyclohexanol, Merinax (TN), HEXAPROPYMATE [MI], 4-06-00-00362 (Beilstein Handbook Reference), HEXAPROPYMATE [MART.], HEXAPROPYMATE [WHO-DD], SCHEMBL1550506, CHEMBL2104292, WLN: L6TJ AOVZ A2UU1, CHEBI:134823, MIRHIEAGDGUXKL-UHFFFAOYSA-N, AAA35852, NSC169094, AKOS006240457, DB13662, DB-048881, L2103, NS00029933, D07331, EN300-1266505, Q1036070, Z995241878
Theoretical properties:
molecular_formula: C10H15NO2
molecular_weight: 181.23 g/mol
exact_mass: 181.110278721 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 13
topological_polar_surface_area: 52.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Hexapropymate is a carbamate ester.
chembl: HEXAPROPYMATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Hexapropymate (brand names Modirax, Merinax, Lunamin) is a hypnotic/sedative. It has effects similar to those of barbiturates and was used in the 1970s-1980s in the treatment of insomnia before being replaced with newer drugs with improved safety profiles.
Compound: N-Acetylglycinamide
SMILES: O=C(N)CNC(=O)C
InChIKey: WQELDIQOHGAHEM-UHFFFAOYSA-N
Synonyms: N-Acetylglycinamide, 2-Acetamidoacetamide, 2620-63-5, ACETURAMIDE, 97SV9AFW2Z, NSC-514773, DTXSID701031047, RefChem:162740, DTXCID60226305, 220-058-2, Acetamide, N-(2-amino-2-oxoethyl)-, N-Acetylglycine amide, MFCD00008029, N-.alpha.-Acetylglycinamide, A1AU8, UNII-97SV9AFW2Z, acetylglycinamide, Acetamido acetamide, EINECS 220-058-2, AGLYAM, 2-Acetamido-acetamide, n-acetyl glycine amide, N,2'-BIACETAMIDE, N alpha -Acetylglycinamide, 2-(Acetylamino)acetamide #, 140907-91-1, SCHEMBL292863, SCHEMBL292864, SCHEMBL427720, Nalpha-Acetylglycinamide, 97%, ACETAMIDE, 2-ACETAMIDO-, WQELDIQOHGAHEM-UHFFFAOYSA-, ACETYLAMINO)ACETAMIDE, 2-(, NSC514773, AKOS006222722, FA39595, NSC 514773, AS-62031, ACETAMIDE,N-(2-AMINO-2-OXOETHYL)-, DB-046891, CS-0333417, NS00045586, F78328, Q6951348, InChI=1/C4H8N2O2/c1-3(7)6-2-4(5)8/h2H2,1H3,(H2,5,8)(H,6,7)
Theoretical properties:
molecular_formula: C4H8N2O2
molecular_weight: 116.12 g/mol
exact_mass: 116.058577502 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 8
topological_polar_surface_area: 72.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: N-Acetylglycinamide is a glycine derivative.
Compound: SCHEMBL20606716
SMILES: O=C(N[C@@H](C(=O)NC(=O)CNCCC(C)C)C)[C@H](N)Cc1ccc(O)cc1
InChIKey: QOGVSHVPIMZZRN-CZUORRHYSA-N
Synonyms: SCHEMBL20606716, Q7671383
Theoretical properties:
molecular_formula: C19H30N4O4
molecular_weight: 378.5 g/mol
exact_mass: 378.22670545 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 10
heavy_atom_count: 27
topological_polar_surface_area: 134 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 4-(Aminomethyl)benzoic acid
SMILES: O=C(O)c1ccc(CN)cc1
InChIKey: QCTBMLYLENLHLA-UHFFFAOYSA-N
Synonyms: 4-(Aminomethyl)benzoic acid, 56-91-7, Aminomethylbenzoic acid, Pamba, 4-Aminomethylbenzoic acid, Styptopur, Gumbix, p-Aminomethylbenzoic acid, NSC-41629, 68WG9JKC7L, DTXSID20204568, para-aminomethylbenzoic acid, RefChem:518248, DTXCID50127059, 200-297-9, 4-Carboxybenzylamine, Benzoic acid, 4-(aminomethyl)-, Benzylamine-4-carboxylic acid, alpha-Amino-p-toluic acid, MFCD00010203, p-(Aminomethyl)benzoic acid, tranexamic acid impurity D, 4-Aminomethyl-benzoic acid, NSC41629, .alpha.-Amino-p-toluic acid, 4-(aminomethyl)-benzoic acid, Tranexamic Acid EP Impurity D, CHEMBL328875, p-Toluic acid, .alpha.-amino-, 4-(Aminomethyl)benzoesaeure, EINECS 200-297-9, NSC 41629, 4-AMBA, UNII-68WG9JKC7L, 4-(Aminomethyl)benzoicAcid, p-Toluic acid, alpha-amino-, Gumbix (TN), 4-aminomethylbezoic acid, alphaamino-p-toluic acid, 4-aminomethyl benzoic acid, 4-(aminomethyl)benzoic-acid, NCIStruc1_000124, NCIStruc2_000164, Oprea1_689394, SCHEMBL38758, CBDivE_002627, 4-(aminomethyl) benzoic acid, SCHEMBL679717, GTPL4702, orb1309222, Tranexamic acid impurity D CRS, SCHEMBL15666085, SCHEMBL27317060, SCHEMBL27980104, HY-B1258R, MSK2746, CHEBI:134774, HY-B1258, NCI41629, 4-(Aminomethyl)benzoic acid, 97%, 4-(aminomethyl)phenylcarboxylic acid, BDBM50408790, CCG-36812, EBC-14724, MSK2746-100M, NCGC00013487, SBB006704, STK246898, AKOS000118982, AMINOMETHYLBENZOIC ACID [MART.], CS-4892, DB13244, FA10877, 4-(Aminomethyl)benzoic acid (Standard), AMINOMETHYLBENZOIC ACID [WHO-DD], NCGC00013487-02, NCGC00096601-01, AC-10932, AS-13170, NCI60_003944, SY002868, DB-008385, A0965, NS00001532, ST50165186, EN300-16697, D07568, D70590, TRANEXAMIC ACID IMPURITY D [EP IMPURITY], AE-562/40225995, F077969, Q695442, Aminomethylbenzoic Acid  4-(Aminomethyl)benzoic Acid, F1313-0009, 4-(Aminomethyl)benzoic acid Solution in Methanol, 100ug/mL, 4AZ
Theoretical properties:
molecular_formula: C8H9NO2
molecular_weight: 151.16 g/mol
exact_mass: 151.063328530 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 11
topological_polar_surface_area: 63.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.000264 [mmHg]
Descriptions:
pubchem: Aminomethylbenzoic acid is a member of benzoic acids.
chembl: AMINOMETHYLBENZOIC ACID is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: In organic chemistry, an aminomethyl group is a monovalent functional group with formula −CH2−NH2.  It can be described as a methyl group substituted by an amino group −NH2.