JAZL/ChemGist-CHON huggingface dataset:
Compound: Leteprinim
SMILES: O=c1nc[nH]c2c1ncn2CCC(=O)Nc3ccc(C(=O)O)cc3
InChIKey: JMPOIZCOJJMTHI-UHFFFAOYSA-N
Synonyms: Leteprinim, Leteprinim [INN], UNII-NBY3IU407M, NBY3IU407M, LETEPRINIM [MI], LETEPRINIM [WHO-DD], N-(4-Carboxyphenyl)-3-(6-oxohydropurin-9-yl)propanamide, DTXSID00160496, p-(3-(1,6-Dihydro-6-oxo-9H-purin-9-yl)propionamido)benzoic acid, 4-((3-(1,6-Dihydro-6-oxo-9H-purin-9-yl)-1-oxopropyl)amino)benzoic acid, 4-((3-(1,6-dihyro-6-oxo-9H-purin-9-yl)-1-oxopropyl)amino)benzoic acid, Benzoic acid, 4-((3-(1,6-dihydro-6-oxo-9H-purin-9-yl)-1-oxopropyl)amino)-, 4-[[3-(1,6-dihydro-6-oxo-9H-purin-9-yl)-1-oxopropyl]amino]benzoic acid, leteprinimum, RefChem:152946, DTXCID6082987, AIT 082 acid, AIT-082, 138117-50-7, Ait 082, 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoic acid, 4-(3-(6-Oxo-3H-purin-9(6H)-yl)propanamido)benzoic acid, Leteprinim?, SCHEMBL358491, SCHEMBL358492, orb1304367, CHEMBL2104345, CHEBI:135395, JMPOIZCOJJMTHI-UHFFFAOYSA-N, AKOS040752496, SB17518, TS-08747, HY-120251, CS-0077364, NS00122574, Q6533215, BRD-K21612934-001-01-1, 4-(3-(6-Oxo-3H-purin-9(6H)-yl)propanamido)benzoicacid, 4-[3-(6-Oxo-3,6-dihydro-9H-purin-9-yl)propanamido]benzoic acid
Theoretical properties:
molecular_formula: C15H13N5O4
molecular_weight: 327.29 g/mol
exact_mass: 327.09675391 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 5
heavy_atom_count: 24
topological_polar_surface_area: 126 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Leteprinim is an amidobenzoic acid.
chembl: LETEPRINIM is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Leteprinim (Neotrofin, AIT-082) is a hypoxanthine derivative drug with neuroprotective and nootropic effects. It stimulates release of nerve growth factors and enhances survival of neurons in the brain, and is under development as a potential treatment for neurodegenerative disorders such as Alzheimer's disease, Parkinson's disease and stroke.
Compound: INDOPHENOL
SMILES: O=C1C=CC(=Nc2ccc(O)cc2)C=C1
InChIKey: RSAZYXZUJROYKR-UHFFFAOYSA-N
Synonyms: INDOPHENOL, 500-85-6, Phenolindophenol, Benzenoneindophenol, 4-[(4-hydroxyphenyl)imino]cyclohexa-2,5-dien-1-one, BW444H326B, CHEBI:50428, 4-((4-hydroxyphenyl)imino)cyclohexa-2,5-dien-1-one, RefChem:148228, 207-913-5, 4-((4-Hydroxyphenyl)imino)cyclohexa-2,5-dienone, 4-(4-hydroxyphenyl)iminocyclohexa-2,5-dien-1-one, N-(4-Hydroxyphenyl)-p-benzoquinone monoimine, 2,5-Cyclohexadien-1-one, 4-((4-hydroxyphenyl)imino)-, 2,5-Cyclohexadien-1-one, 4-[(4-hydroxyphenyl)imino]-, Sodium Benzenoneindophenol, NSC10440, EINECS 207-913-5, phenol-indophenol, MFCD00001621, 4-((4-Hydroxyphenyl)imino)-2,5-cyclohexadien-1-one, N-(p-Hydroxyphenyl)-p-benzoquinone Monoimine, Indophenol, for microscopy, SCHEMBL35153, Indophenol, (*Sodium salt*), UNII-BW444H326B, orb3144026, CHEMBL3306923, DTXSID2075425, AKOS015916568, PD117935, DB-051727, NS00032001, H55318, Q412974, 2,5-Cyclohexadien-1-one, 4-(4-hydroxyphenyl)imino-, 4-[(4-Hydroxyphenyl)imino]-2,5-cyclohexadien-1-one #, Phenolindophenol, Benzenoneindophenol, INDOPHENOL, Indophenol (8CI), I5763_SIGMA, 57412_FLUKA, EINECS 207-913-5, N-(4-Hydroxyphenyl)-p-benzoquinone monoimine, LS-56334, 4-((4-Hydroxyphenyl)imino)-2,5-cyclohexadien-1-one, 2,5-Cyclohexadien-1-one, 4-((4-hydroxyphenyl)imino)-, 2,5-Cyclohexadien-1-one, 4-[(4-hydroxyphenyl)imino]-, 500-85-6
Theoretical properties:
molecular_formula: C12H9NO2
molecular_weight: 199.20 g/mol
exact_mass: 199.063328530 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 15
topological_polar_surface_area: 49.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Indophenol is a quinone imine obtained by formal condensation of one of the keto groups of benzoquinone with the amino group of 4-hydroxyaniline. It has a role as a dye.
chebi: A quinone imine obtained by formal condensation of one of the keto groups of benzoquinone with the amino group of 4-hydroxyaniline.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Indophenol is an organic compound with the formula OC6H4NC6H4OH.  It is deep blue dye that is the product of the Berthelot's reaction, a common test for ammonia.  The indophenol group, with various substituents in place of OH and various ring substitutions, is found in many dyes used in hair coloring and textiles.
Indophenol is used in hair dyes, lubricants, redox materials, liquid crystal displays, fuel cells and chemical-mechanical polishing. It is an environmental pollutant and is toxic to fish.
Compound: 6440-58-0
SMILES: O=C1N(C(=O)C(N1CO)(C)C)CO
InChIKey: WSDISUOETYTPRL-UHFFFAOYSA-N
Synonyms: 6440-58-0, DMDM Hydantoin, Dmdmh, Glydant, 1,3-Bis(hydroxymethyl)-5,5-dimethylhydantoin, 1,3-Dimethylol-5,5-dimethylhydantoin, Dantoin-DMDMH, Glycoserve-DMDMH, Dantoin dmdmh 55, Dimethylol-5,5-dimethylhydantoin, Dmdmh 55, 2,4-Imidazolidinedione, 1,3-bis(hydroxymethyl)-5,5-dimethyl-, 1,3-Bis(hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione, BYR0546TOW, DTXSID8035217, 1,3-Di(hydroxymethyl)-5,5-dimethylhydantoin, DTXCID6015217, 1,3-DIMETHYLOL-5,5-DIMETHYL-HYDANTOIN, Hydantoin, 1,3-bis(hydroxymethyl)-5,5-dimethyl-, RefChem:55057, DDAC0.6%, DDAC0.15%, 229-222-8, 938-621-2, 1,3-Bis(hydroxymethyl)-5,5-dimethylimidazolidine-2,4-dione, Dimethyloldimethyl hydantoin, dimethyloldimethylhydantoin, MFCD00467199, Caswell No. 273AB, EINECS 229-222-8, UNII-BYR0546TOW, EPA Pesticide Chemical Code 115501, BRN 0882348, 1,3-bis(hydroxymethyl)-5,5-dimethyl-1,3-diazolidine-2,4-dione, HSDB 7488, 1,3-DIHYDROXYMETHYL-5,5-DIMETHYLHYDANTOIN, 1,3-bis(hydroxymethyl)-5,5-dimethyl-imidazolidine-2,4-dione, EC 229-222-8, DMDM HYDANTOIN [II], SCHEMBL69185, DMDM HYDANTION [VANDF], DMDM HYDANTOIN [VANDF], Tox21_303842, MSK157347, SBB055875, AKOS006345746, CS-W021276, FD31768, NCGC00356947-01, AS-10924, SY101650, CAS-6440-58-0, DMDM hydantoin, 50% min aqueous solution, NS00007210, ST50950036, H11751, F068695, Q5205613, 1,3-DIMETHYLOL-5,5-DIMETHYLHYDANTOIN [HSDB], 13-Bis(hydroxymethyl)-55-dimethylimidazolidine-24-dione, 1,3-Bis (hydroxymethyl)-5,5-dimethylimidazolidine-2,4-dione, 1,3 BIS(HYDROXYMETHYL)-5,5- DIMETHYLHYDANTOINDIMETHYLHYDANTOIN, 1 pound not3-Bis(hydroxymethyl)-5 pound not5-dimethylimidazolidine-2 pound not4-dione
Theoretical properties:
molecular_formula: C7H12N2O4
molecular_weight: 188.18 g/mol
exact_mass: 188.07970687 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 13
topological_polar_surface_area: 81.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Solid
color: Solid
odor: Odorless
boiling_point: 198-200 °C, decomposes with boiling
melting_point: 90 °C /OECD Guideline 102/
density: 0.4 g/cu cm at 21 °C /OECD Guideline 109/
solubility: In water, 77.3 g/100 cc
vapor_pressure: 0.00000009 [mmHg]
Descriptions:
wikipedia: DMDM hydantoin is an antimicrobial formaldehyde releaser preservative with the trade name Glydant. DMDM hydantoin is an organic compound belonging to a class of compounds known as hydantoins. It is used in the cosmetics industry and found in products like shampoos, hair conditioners, hair gels, and skin care products.
DMDM hydantoin slowly releases formaldehyde and works as a preservative by making the environment less favorable to microorganisms.
Compound: (-)-diethyl tartrate
SMILES: O=C(OCC)[C@@H](O)[C@H](O)C(=O)OCC
InChIKey: YSAVZVORKRDODB-WDSKDSINSA-N
Synonyms: (-)-diethyl tartrate, Diethyl (S-(R*,R*))-tartrate, EINECS 237-458-8, Diethyl [S-(R*,R*)]-tartrate, RefChem:587040, 237-458-8, 13811-71-7, (2S,3S)-Diethyl 2,3-dihydroxysuccinate, Diethyl D-(-)-Tartrate, (-)-Diethyl D-tartrate, diethyl D-tartrate, diethyl (2S,3S)-2,3-dihydroxybutanedioate, MFCD00064451, (-)-DIETHYL-D-TARTRATE, (S,S)-diethyl tartrate, 1,4-diethyl (2S,3S)-2,3-dihydroxybutanedioate, C8H14O6, D-(-)-Tartaric acid diethyl ester, 57968-71-5, d-(-)-diethyl tartrate, diethyl (D)-tartrate, diethyl (s,s)-tartrate, diethyl (-)-d-tartrate, (+/-)-Diethyl tartrate, 3HB9XL6BGJ, (2S,3S)-Diethyl tartrate, Diethyl tartrate, (S,S)-, SCHEMBL112149, (s,s)-(-)-diethyl tartrate, orb2939851, DTXSID6058689, (2S,3S)-(-)-Diethyl tartrate, DTXSID801021118, HY-Y1361, (-)-Diethyl D-tartrate, >=99%, AC7856, AKOS015920333, AC-3437, CS-W020598, diethyl (2S,3S)-2,3-dihydroxysuccinate, DS-12477, SY004617, T1195, Rel-diethyl (2S,3S)-2,3-dihydroxysuccinate, EN300-1723566, F404742, Q55078682, rel-1,4-Diethyl (2R,3R)-2,3-dihydroxybutanedioate, F1905-7030
Theoretical properties:
molecular_formula: C8H14O6
molecular_weight: 206.19 g/mol
exact_mass: 206.07903816 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 7
heavy_atom_count: 14
topological_polar_surface_area: 93.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Diethyl tartrate is an organic compound with the formula (HOCHCO2Et)2 (Et = ethyl).  Three stereoisomers exist, R,R-, S,S-, and R,S (=S,R-). They are the ethyl esters of the respective R,R-, S,S-, and R,S-tartaric acids. The R,R- and S,S- isomers are enantiomeric, being mirror images. The meso stereoisomer is not chiral.  The chiral isomer is far more common.
In the Sharpless epoxidation, diethyl tartrate and titanium isopropoxide form a chiral catalyst in situ.  The TADDOL ligand scaffold is produced from diethyl tartrate.
Compound: Lepidine
SMILES: n1c2c(c(C)cc1)cccc2
InChIKey: MUDSDYNRBDKLGK-UHFFFAOYSA-N
Synonyms: Lepidine, 4-METHYLQUINOLINE, 491-35-0, Quinoline, 4-methyl-, Cincholepidine, Lepidin, 4-Lepidine, gamma-Methylquinoline, DTXSID7047067, NSC-3412, 116169T3O8, DTXCID5027067, CHEBI:48983, RefChem:525717, 207-734-2, 4-methyl-quinoline, MFCD00006784, CCRIS 2894, HSDB 7153, NSC 3412, AI3-24277, .gamma.-Methylquinoline, 4-methyl quinoline, EINECS 207-734-2, BRN 0110926, UNII-116169T3O8, Lepidine, 99%, LEPIDINE [MI], CHEMBL9734, SCHEMBL31559, 4-Methylquinoline, >=99%, 5-20-07-00389 (Beilstein Handbook Reference), SCHEMBL157455, SCHEMBL289247, SCHEMBL411657, SCHEMBL1951437, SCHEMBL2074888, SCHEMBL5750186, SCHEMBL7985091, SCHEMBL15515318, SCHEMBL28008764, SCHEMBL29578471, NSC3412, STR06140, Tox21_301829, SBB058784, AKOS000119150, FM35012, PS-3771, NCGC00184238-01, NCGC00184238-02, NCGC00184238-03, NCGC00184238-04, NCGC00184238-05, NCGC00184238-06, NCGC00184238-07, NCGC00184238-08, NCGC00184238-09, NCGC00184238-10, NCGC00256086-01, CAS-491-35-0, DB-013319, L0024, NS00012990, ST50823863, EN300-19081, H10212, F079132, Q6527408, F0001-1281, Z104472668, InChI=1/C10H9N/c1-8-6-7-11-10-5-3-2-4-9(8)10/h2-7H,1H
Theoretical properties:
molecular_formula: C10H9N
molecular_weight: 143.18 g/mol
exact_mass: 143.073499291 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 11
topological_polar_surface_area: 12.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless, oily liquid
color: Colorless, oily liquid
odor: Quinoline odor
boiling_point: 261-263 °C
melting_point: 9.5 °C
density: 1.0826 @ 20 °C
solubility: Slightly soluble in water
vapor_pressure: 0.0064 [mmHg]
Descriptions:
pubchem: 4-methylquinoline is a methylquinoline carrying a methyl substituent at position 4. It has a role as a mutagen.
chebi: A methylquinoline carrying a methyl substituent at position 4.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Lepidine, or 4-methylquinoline, is an organic compound with the formula C9H6NCH3.  It is one of the two commercially important methyl quinolines.  It is a colorless liquid, although impure samples can appear yellow.
Its methyl group is fairly acidic, allowing for condensations to occur at this position, especially when the nitrogen is quaternized. It is used in the preparation of cyanine dyes.
Oxidation with selenium dioxide gives the aldehyde 4-formylquinoline.
Compound: Biphenyl-indanone A
SMILES: O=C1c2c(c(c(OCc3cc(-c4ccc(C(=O)O)cc4)ccc3)cc2CC1C5CCCC5)C)C
InChIKey: KMKBEESNZAPKMP-UHFFFAOYSA-N
Synonyms: Biphenyl-indanone A, BINA cpd, RefChem:917216, 3'-(((2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy)methyl)biphenyl-4-carboxylic acid, Biphenylindanone A, 866823-73-6, BINA, 3'-[[(2-Cyclopentyl-2,3-dihydro-6,7-dimethyl-1-oxo-1H-inden-5-yl)oxy]methyl]-[1,1'-biphenyl]-4-carboxylic acid, BINA;, 4-[3-[(2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydroinden-5-yl)oxymethyl]phenyl]benzoic Acid, CHEMBL593013, 3'-(((2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy)methyl)-[1,1'-biphenyl]-4-carboxylic acid, 3'-[[(2-Cyclopentyl-2,3-dihydro-6,7-dimethyl-1-oxo-1H-inden-5-yl)oxy]methyl]-[1,1'-biphenyl]-4-carboxylic Acid; Biphenyl indanone A; MRLSD 230, 3'-{[(2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy]methyl}-[1,1'-biphenyl]-4-carboxylic acid, Biphenylindanone A?, LS-193,571, GTPL3954, orb1707547, SCHEMBL2456715, SCHEMBL29462274, DTXSID90432098, CHEBI:183905, HMS3752K17, C30H30O4, BDBM50335255, HB0133, MFCD19440914, AKOS015951069, EBC-615131, 4-[3-[(2-cyclopentyl-6,7-dimethyl-1-oxo-indan-5-yl)oxymethyl]phenyl]benzoic acid, NCGC00370788-02, AC-26845, HY-15442, MS-28279, DB-365795, LS 193571, CS-0006671, Biphenyl-indanone A, >=98% (HPLC), powder, E98927, EN300-1212512, Q4915436, 3''-((2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydro-1H-inden-5-yloxy)methyl)-biphenyl-4-carboxylic acid, 3''-((2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydro-1H-inden-5-yloxy)methyl)biphenyl-4-carboxylic acid, 3'-((2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydro-1H-inden-5-yloxy)methyl)biphenyl-4-carboxylic acid, 3'-[[(2-Cyclopentyl-2,3-dihydro-6,7-dimethyl-1-oxo-1H-inden-5-yl)oxy]methyl]-[1,1'-biph enyl]-4-carboxylic acid, 3'-{[(2-Cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy]methyl}[1,1'-biphenyl]-4-carboxylic acid, 3a?[[(2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy]methyl]biphenyl-4-carboxylic acid
Theoretical properties:
molecular_formula: C30H30O4
molecular_weight: 454.6 g/mol
exact_mass: 454.21440943 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 34
topological_polar_surface_area: 63.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Biphenylindanone a is a member of biphenyls.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Cashmeran (trade name; also known as musk indanone or indomuscone; chemical name 6,7-dihydro-1,1,2,3,3-pentamethyl-4(5H)-indanone or DPMI) is a chemical compound used in fragrances for its spicy, musk, woody, and clean aroma.
Compound: METOCURINE
SMILES: O1c2c(OC)cc3CC[N+]([C@H](c3c2)Cc4ccc(cc4)Oc5c6[C@@H](Cc7cc1c(OC)cc7)[N+](CCc6cc(c5OC)OC)(C)C)(C)C
InChIKey: JFXBEKISTKFVAB-AJQTZOPKSA-N
Synonyms: METOCURINE, Dimethyltubocurarinium, Metocurine ion, 5152-30-7, Metocurine cation, Dimethyl tubocurarine, dimethylchondrocurarine, V0M92G2U26, Tubocuraranium, 6,6',7',12'-tetramethoxy-2,2,2',2'-tetramethyl-, DTXSID0048262, 13H-4,6:21,24-Dietheno-8,12-metheno-1H-pyrido(3',2':14,15)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolinium, 2,3,13a,14,15,16,25,25a-octahydro-9,18,19,29-tetramethoxy-1,1,14,14-tetramethyl-, (13aR,25aS)-, dimethylcurine, (1S,16R)-9,10,21,25-tetramethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazaheptacyclo(22.6.2.2^(3,6).1^(8,12).1^(18,22).0^(27,31).0^(16,34))hexatriaconta-3,5,8,10,12(34),18(33),19,21,24(32),25,27(31),35-dodecaene-15,30-diium, (1S,16R)-9,10,21,25-tetramethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.1^{8,12}.1^{18,22}.0^{27,31}.0^{16,34}]hexatriaconta-3,5,8,10,12(34),18(33),19,21,24(32),25,27(31),35-dodecaene-15,30-diium, DMCDM, RefChem:158378, metocurine dichloride(1alpha)-, DTXCID1028237, O,O-Dimethylchondrocurarine, CHEBI:6900, 6,6',7',12'-Tetramethoxy-2,2,2',2'-Tetramethyltubocuraran-2,2'-Diium, O,O'-Dimethyltubocurarine, Chondrocurarine, O,O'-dimethyl-, Chondocurarine, derivative of, N,N',O,O-Tetramethyl-(+)-tubocurine, BRN 3583380, UNII-V0M92G2U26, CU9, Tubocurarine, O,O'-dimethyl-, (+)-, CHEMBL1259, SCHEMBL447436, SCHEMBL30216737, SCHEMBL32666129, BDBM50237609, DB01336, DIMETHYLTUBOCURARINIUM [WHO-DD], O,O-DIMETHYL-(+)-TUBOCURARINE, NS00069810, C07919, SBI-0653875.0001, AE-562/43459779, Q6824186, BRD-K16484091-001-01-1, (1S,16R)-9,10,21,25-tetramethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene
Theoretical properties:
molecular_formula: C40H48N2O6+2
molecular_weight: 652.8 g/mol
exact_mass: 652.35123726 g/mol
formal_charge: 2
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 4
heavy_atom_count: 48
topological_polar_surface_area: 55.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: 6.42e-06 g/L
Descriptions:
pubchem: Metocurine is a member of isoquinolines.
chembl: METOCURINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Metocurine is a muscle relaxant through neuromuscular blockade.
It is excreted entirely through the kidneys and therefore should not be used in patients with kidney failure.
Compound: AMMONIUM BENZOATE
SMILES: O=C([O-])c1ccccc1.[NH4+]
InChIKey: VWSRWGFGAAKTQG-UHFFFAOYSA-N
Synonyms: AMMONIUM BENZOATE, 1863-63-4, Ammonii benzoas, Benzoic acid, ammonium salt, Vulnoc AB, Ammonium benzoicum, HSDB 555, UNII-AC80WD7GPF, NSC 7918, EINECS 217-468-9, AI3-07834, Ammonium benzoate [USP], AC80WD7GPF, DTXSID4041602, Ammonium benzoate (USP), RefChem:58466, DTXCID2021602, 217-468-9, NSC-7918, ammoniumbenzoat, azanium;benzoate, Benzoic acid, ammonium salt (1:1), orb2938928, AKOS015839085, DB-044596, NS00082025
Theoretical properties:
molecular_formula: C7H9NO2
molecular_weight: 139.15 g/mol
exact_mass: 139.063328530 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 41.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 2
Physical properties:
physical_state: COLORLESS RHOMBIC CRYSTALS
color: COLORLESS RHOMBIC CRYSTALS
odor: ODORLESS OR FAINT BENZOIC ACID ODOR
boiling_point: 160 °C (SUBLIMES)
melting_point: 388 °F (USCG, 1999)
density: 1.26 at 77 °F (USCG, 1999) - Denser than water; will sink
solubility: IN WATER: 19.6 G/100 CC @ 14.5 °C, 83.3 G/100 CC @ 100 °C; IN ALCOHOL: 1.63 G/100 CC @ 25 °C; INSOL IN ETHER
Descriptions:
chembl: AMMONIUM BENZOATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Ammonium benzoate, a white powder-like substance, is the ammonium salt of benzoic acid. This compound is prepared by the reaction of benzoic acid and ammonia.
Compound: CHEMBL2180265
SMILES: O=C(N[C@H]1C2CCN([C@H]1Cc3cnccc3)CC2)c4oc5ccccc5c4
InChIKey: OXKRFEWMSWPKKV-RXVVDRJESA-N
Synonyms: CHEMBL2180265, SCHEMBL650501, BDBM50399826, N-[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide
Theoretical properties:
molecular_formula: C22H23N3O2
molecular_weight: 361.4 g/mol
exact_mass: 361.17902698 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 27
topological_polar_surface_area: 58.4 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.
SMILES: O=c1oc(cc(c1)OC)/C=C/c2ccccc2
InChIKey: DKKJNZYHGRUXBS-BQYQJAHWSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: DESMETHOXYYANGONIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C1OC(/C=C/c2ccccc2)CC(=C1)OC
InChIKey: XEAQIWGXBXCYFX-BQYQJAHWSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: https://www.chemicalbook.com/ProductChemicalPropertiesCB9738874_EN.htm
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 1-phenylpent-4-en-2-amine
SMILES: NC(Cc1ccccc1)CC=C
InChIKey: WQKXQJYCZMWOSD-UHFFFAOYSA-N
Synonyms: 1-phenylpent-4-en-2-amine, RefChem:435726, 993-245-6, ALFETAMINE, ALETAMINE, 4255-23-6, Alfetamina, Alfetamine [INN], .alpha.-Allylphenethylamine, Benzeneethanamine, .alpha.-2-propenyl-, Q3V87119BP, Alfetadrinum, Alfetaminum, alpha-Allylphenethylamine, .alpha.-Allylphenethylamine hydrochloride, alpha-Allyl-phenethylamin, .alpha.-allyl phenethylamine hydrochloride, Alfetaminum [INN-Latin], Alfetamina [INN-Spanish], Ethylamine, 1-allyl-2-phenyl-, hydrochloride, Alfetamin, UNII-Q3V87119BP, Benzeneethanamine, .alpha.-2-propenyl-, hydrochloride, 1-Benzyl-3-butenylamine, 1-Benzyl-3-buten-1-amine, 1-Benzyl-3-butenylamine #, 1-Phenyl-4-penten-2-amine, SCHEMBL122065, orb1702584, CHEMBL2110598, SCHEMBL27522138, DTXSID60863350, WQKXQJYCZMWOSD-UHFFFAOYSA-N, alpha-2-Propenyl benzeneethanamine, EAA25523, .alpha.-2-Propenyl benzeneethanamine, AKOS010638183, NS00113974, Phenethylamine, .alpha.-allyl-, hydrochloride, EN300-254524, Q4721900, Z808662262
Theoretical properties:
molecular_formula: C11H15N
molecular_weight: 161.24 g/mol
exact_mass: 161.120449483 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 4
heavy_atom_count: 12
topological_polar_surface_area: 26 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ALETAMINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Alfetamine, or α-allyl-phenethylamine, is a chemical compound of the phenethylamine family. It was briefly investigated as a possible antidepressant in the early 1970s. Its activity profile was said to be very similar to imipramine and amitriptyline, two tricyclic antidepressants. It has now been largely superseded by the newer compounds in this class, and only rarely found in scientific literature. The "alpha" in its name refers to its prodrug form, alfetamine. In addition to being an antidepressant, alfetamine is also a neuroprotective agent that acts as a weak dopamine antagonist and a high affinity κ-opioid receptor agonist.
Alfetamine was synthesized by Kenji Tsukada and colleagues at Shinshu University and Dow Chemical Company in the 1960s and early 1970s.
Compound: 2,3-bis(3,7,11,15-tetramethylhexadecoxy)propan-1-ol
SMILES: O(C(COCCC(CCCC(CCCC(CCCC(C)C)C)C)C)CO)CCC(CCCC(CCCC(CCCC(C)C)C)C)C
InChIKey: ISDBCJSGCHUHFI-UHFFFAOYSA-N
Synonyms: 2,3-bis(3,7,11,15-tetramethylhexadecoxy)propan-1-ol, RefChem:81530, 2,3-di-O-(3'R,7'R,11'R,15'-tetramethylhexadecyl)-sn-glycerol, 6540-63-2, 1-O,2-O-Bis(3,7,11,15-tetramethylhexadecyl)glycerol, 2,3-di-O-(3'R,7'R,11 'R,15 '-tetramethylhexadecyl)-sn-glycerol, di-O-phytanylglycerol, 2,3-Bis[(3,7,11,15-tetramethylhexadecyl)oxy]-1-propanol, 1-Propanol, 2,3-bis[(3,7,11,15-tetramethylhexadecyl)oxy]-, SCHEMBL5707859, DTXSID80984011, CHEBI:202884, ISDBCJSGCHUHFI-UHFFFAOYSA-N, 2,3-Bis[(3,7,11,15-tetramethylhexadecyl)oxy]propan-1-ol, NSC92234, NSC-92234, PD041727, Q2893824, 2,3-Bis[(3,7,11,15-tetramethylhexadecyl)oxy]-1-propanol #
Theoretical properties:
molecular_formula: C43H88O3
molecular_weight: 653.2 g/mol
exact_mass: 652.67334666 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 34
heavy_atom_count: 46
topological_polar_surface_area: 38.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2,3-di-O-(3'R,7'R,11 'R,15 '-tetramethylhexadecyl)-sn-glycerol is a diterpenoid.
wikipedia: Archaeol is a diether composed of two phytanyl chains linked to the sn-2 and sn-3 positions of glycerol. As its phosphate ester, it is a common component of the membranes of archaea.