JAZL/ChemGist-CHON huggingface dataset:
Compound: JWH-007
SMILES: O=C(c1c2c(ccc1)cccc2)c3c4c(cccc4)n(c3C)CCCCC
InChIKey: IBBNKINXTRKICJ-UHFFFAOYSA-N
Synonyms: JWH-007, 155471-10-6, 1-Pentyl-2-methyl-3-(1-naphthoyl)indole, JWH 007, 5IQ75333OM, (2-Methyl-1-pentyl-1H-indol-3-yl)-1-naphthalenylmethanone, (2-methyl-1-pentylindol-3-yl)-naphthalen-1-ylmethanone, DTXSID20165903, Methanone, (2-methyl-1-pentyl-1H-indol-3-yl)-1-naphthalenyl-, RefChem:792601, DTXCID9088394, 976-794-6, UNII-5IQ75333OM, CHEMBL306529, (2-methyl-1-pentyl-1H-indol-3-yl)(naphthalen-1-yl)methanone, (2-methyl-1-pentyl-1H-indol-3-yl)-1-naphthalenyl-methanone, JWH-007; 1-Pentyl-2-methyl-3-(1-naphthoyl)indole; 2-Methyl-1-pentyl-3-(1-naphthoyl)indole; 1-(1-Pentyl)-3-(1-naphthoyl)indole; (2-Methyl-1-pentyl-1H-indol-3-yl)-1-naphthalenyl-methanone, SCHEMBL16344141, SCHEMBL29362163, IBBNKINXTRKICJ-UHFFFAOYSA-N, GLXC-03603, BRC83348, BDBM50284000, CCG-208744, CJ175141, 2-Methyl-1-pentyl-3-(1-naphthoyl)indole, DB-240268, NS00017275, Q6109172, (2-Methyl-1-pentyl-1H-indol-3-yl)-naphthalen-1-yl-methanone, (2-Methyl-1-pentyl-1H-indol-3-yl)-naphthalen-1-yl-methanone (JWH-018), JWH-007 (1-Pentyl-2-methyl-3-(1-naphthoyl)indole) 0.1 mg/ml in Acetonitrile, JWH-007 (1-Pentyl-2-methyl-3-(1-naphthoyl)indole) 1.0 mg/ml in Acetonitrile
Theoretical properties:
molecular_formula: C25H25NO
molecular_weight: 355.5 g/mol
exact_mass: 355.193614421 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 6
heavy_atom_count: 27
topological_polar_surface_area: 22 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.
wikipedia: JWH-007 is an analgesic chemical from the naphthoylindole family, which acts as a cannabinoid agonist at both the CB1 and CB2 receptors. It was first reported in 1994 by a group including the noted cannabinoid chemist John W. Huffman. It was the most active of the first group of N-alkyl naphoylindoles discovered by the team led by John W Huffman, several years after the family was initially described with the discovery of the N-morpholinylethyl compounds pravadoline (WIN 48,098), JWH-200 (WIN 55,225) and WIN 55,212-2 by the Sterling Winthrop group. Several other N-alkyl substituents were found to be active by Huffman's team including the n-butyl, n-hexyl, 2-heptyl, and cyclohexylethyl groups, but it was subsequently determined that the 2-methyl group on the indole ring is not required for CB1 binding, and tends to increase affinity for CB2 instead.  Consequently, the 2-desmethyl derivative of JWH-007, JWH-018, has slightly higher binding affinity for CB1, with an optimum binding of 9.00 nM at CB1 and 2.94 nM at CB2, and JWH-007 displayed optimum binding of 9.50 nM at CB1 and 2.94 nM at CB2.
Compound: Difemetorex
SMILES: OCCN1C(C(c2ccccc2)c3ccccc3)CCCC1
InChIKey: UHZJPVXMMCFPNR-UHFFFAOYSA-N
Synonyms: Difemetorex, Diphemethoxidine, 13862-07-2, Difemetorexum, 2-(Diphenylmethyl)-1-piperidineethanol, O0417MPF6W, BA-28289, RefChem:133547, 2-(2-benzhydrylpiperidin-1-yl)ethanol, Difemetorex [INN], Diphemetoxidine, Ba 28289;Diphemetoxidine, 3-(3,4-dimethylpiperazin-1-yl)propyl 2-hydroxy-2,2-diphenylacetate, Difemetorexum [INN-Latin], 2-(2-Benzhydryl-piperidino)ethanol, JB 8035, BRN 1651678, UNII-O0417MPF6W, BA 18189, 1-Piperidineethanol, 2-(diphenylmethyl)-, Benzeneacetic acid, alpha-hydroxy-alpha-phenyl-, 3-(3,4-dimethyl-1-piperazinyl)propyl ester, 2-[2-(Diphenylmethyl)piperidin-1-yl]ethan-1-ol, DIPHEMETHOXIDINE [MI], SCHEMBL162025, orb1703506, CHEMBL2104291, DTXSID20864449, CHEBI:135241, AKOS040745743, NS00125671, Q5275248, Benzilic acid, 3-(3,4-dimethyl-1-piperazinyl)propyl ester
Theoretical properties:
molecular_formula: C20H25NO
molecular_weight: 295.4 g/mol
exact_mass: 295.193614421 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 22
topological_polar_surface_area: 23.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Difemetorex is a diarylmethane.
chembl: DIFEMETOREX is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Difemetorex (INN) or diphemethoxidine (USAN) is a central nervous system (CNS) stimulant drug introduced in France in 1966 by the pharmaceutical company, Ciba-Geigy; it was briefly used as an appetite suppressant and weight loss aid into the early 1970s, sold under the brand name Cleofil. A member of the piperidine chemical class, difemetorex was described as having such a disruptive and intolerable side effect of insomnia that patient drug compliance suffered and frequency of clinical use decreased, resulting in withdrawal from the market and cessation of production, availability, accessibility, and overall recognition among related substances. It is only known to have been marketed in France, and has remained virtually non-existent in the current era.
Compound: Triethyl orthoacetate
SMILES: O(C(OCC)(OCC)C)CC
InChIKey: NDQXKKFRNOPRDW-UHFFFAOYSA-N
Synonyms: Triethyl orthoacetate, 1,1,1-Triethoxyethane, Ethane, 1,1,1-triethoxy-, UNII-48352MHC78, NSC 5596, NSC-5596, EINECS 201-112-4, 48352MHC78, AI3-23843, DTXSID4058815, RefChem:191512, Ethane, 1,1,1triethoxy, DTXCID8048101, 2-(HYDROXYMETHYL)-6-(OCT-1-EN-3-YLOXY)OXANE-3,4,5-TRIOL, InChI=1/C8H18O3/c1-5-9-8(4,10-6-2)11-7-3/h5-7H2,1-4H, NDQXKKFRNOPRDW-UHFFFAOYSA-N, 78-39-7, Ethyl orthoacetate, Orthoacetic acid, triethyl ester, C8H18O3, MFCD00009223, TRIETHYL ORTHO ACETATE, Orthoacetic Acid Triethyl Ester, 1,1,1-triethoxy-ethane, triethoxyethane, triethoxy ethane, 1,1,1-Triethoxyethane; Orthoacetic Acid Triethyl Ester; Ethyl Orthoacetate; NSC 5596;, triethy orthoacetate, diethoxydiethyl ether, triethyl ortho-aceate, 1,1-Triethoxyethane, triethyl ortho-acetate, (EtO)3CMe, MeC(OEt)3, Ethane,1,1-triethoxy-, 1,1,1-triethoxy ethane, (EtO)3CCH3, CH3C(OEt)3, Triethyl orthoacetate, 97%, SCHEMBL40105, SCHEMBL691901, SCHEMBL14633845, NSC5596, BBL011491, STL146603, AKOS000119996, 1,1',1"-[ethylidynetris(oxy)]trisethane, 1,1', 1"-[ethylidynetris(oxy)]trisethane, NS00041222, O0105, EN300-20407, E75963, Triethyl orthoacetate, purum, >=98.0% (GC), Q489234, F0001-2051, ETHANE,1,1,1-TRIETHOXY   ORTHOACETIC ACID,TRIETHYL ESTER
Theoretical properties:
molecular_formula: C8H18O3
molecular_weight: 162.23 g/mol
exact_mass: 162.125594432 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 11
topological_polar_surface_area: 27.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Triethyl orthoacetate is the organic compound with the formula CH3C(OC2H5)3.  It is the ethyl orthoester of acetic acid. It is a colorless oily liquid.
Triethyl orthoacetate is used in organic synthesis for acetylation.
It is also used in the Johnson-Claisen rearrangement.
Compound: 2,4,6-Trihydroxybenzoic acid
SMILES: O=C(O)c1c(O)cc(O)cc1O
InChIKey: IBHWREHFNDMRPR-UHFFFAOYSA-N
Synonyms: 2,4,6-Trihydroxybenzoic acid, 83-30-7, Phloroglucinic acid, Benzoic acid, 2,4,6-trihydroxy-, Phloroglucinolcarboxylic acid, 2,4,6-Trihydroxybenzene carboxylic acid, 3NC0UQ5EMR, NSC-36720, DTXSID1058890, RefChem:442925, DTXCID2048329, 201-467-5, Phloroglucinol carboxylic acid, Phloroglucincarboxylic acid, MFCD00002453, 2,4,6-Trichydroxybenzoic acid, 2,4,6-Trihydroxybenzoicacid, EINECS 201-467-5, UNII-3NC0UQ5EMR, NSC 36720, BRN 2212148, AI3-15973, 2,4,6-Trihydroxy benzoic acid, Phloroglucinol Impurity S, 2,6-Trihydroxybenzoic acid, WLN: QVR BQ DQ FQ, 2,6-Trihydroxy benzoic acid, 4-10-00-01987 (Beilstein Handbook Reference), SCHEMBL180437, Benzoic acid,4,6-trihydroxy-, orb1683815, SCHEMBL6858883, 2,4,6-trihydroxy-benzoic acid, CHEMBL3747578, 2,4, 6-Trihydroxy benzoic acid, CHEBI:165217, BDBM108031, NSC36720, SBB058332, 2,4,6-trihydroxybenzoic acid (M3), 2,6-Trihydroxybenzene carboxylic acid, AKOS009158439, DS-2070, EBC-466063, FT71833, HY-W077292, DA-76823, PD166630, SY047634, CS-0120031, NS00038247, P0601, ST51016228, EN300-109044, O10584, AE-562/43341371, F607576, Q374897, 2,4,6-Trihydroxybenzoic Acid(Discontinued,See C4X-221732)
Theoretical properties:
molecular_formula: C7H6O5
molecular_weight: 170.12 g/mol
exact_mass: 170.02152329 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 12
topological_polar_surface_area: 98 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 207 - 210 °C
Descriptions:
pubchem: 2,4,6-trihydroxybenzoic acid is a trihydroxybenzoic acid that is benzoic acid substituted by hydroxy groups at positions 2, 4 and 6. It has a role as a fungal metabolite. It is a monocarboxylic acid and a trihydroxybenzoic acid.
chebi: A trihydroxybenzoic acid that is benzoic acid substituted by hydroxy groups at positions 2, 4 and 6.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Trihydroxybenzoic acid may refer to the following phenolic acids:

Gallic acid (3,4,5-trihydroxybenzoic acid)
Phloroglucinol carboxylic acid (2,4,6-trihydroxybenzoic acid)
O-methylated trihydroxybenzoic acids are:

Eudesmic acid
Syringic acid
Glycosides:

Theogallin
Compound: Fenbutrazate
SMILES: O=C(OCCN1C(C(OCC1)c2ccccc2)C)C(c3ccccc3)CC
InChIKey: BAQKJENAVQLANS-UHFFFAOYSA-N
Synonyms: Fenbutrazate, Phenbutrazate, Fenbutrazatum, 4378-36-3, Fenbutrazato, DTXSID6057746, BKY8H56395, DTXCID7031535, RefChem:140109, alpha-phenylbutyric acid-2-(3-methyl-2-phenylmorpholino)ethyl ester, 224-480-8, Nethanol, 2-(3-methyl-2-phenylmorpholin-4-yl)ethyl 2-phenylbutanoate, Phenbutrazatum, 2-(3-Methyl-2-phenylmorpholino)ethyl 2-phenylbutyrate, Fenbutrazate [INN], Fenbutrazato [INN-Spanish], Fenbutrazatum [INN-Latin], EINECS 224-480-8, Fenbutrazate [INN:BAN], BRN 0346691, UNII-BKY8H56395, FENBUTRAZATE [MI], BUTYRIC ACID, 2-PHENYL-, 2-(3-METHYL-2-PHENYLMORPHOLINO)ETHYL ESTER, FENBUTRAZATE [WHO-DD], SCHEMBL163083, CHEMBL2104316, CHEBI:135551, EAA37836, MSK10946, Tox21_113685, alpha-Phenylbutyric acid, 2-(3-methyl-2-phenylmorpholino)ethyl ester, Benzeneacetic acid, alpha-ethyl-, 2-(3-methyl-2-phenyl-4-morpholinyl)ethyl ester, NCGC00249909-01, CAS-4378-36-3, NS00008558, Q5442969
Theoretical properties:
molecular_formula: C23H29NO3
molecular_weight: 367.5 g/mol
exact_mass: 367.21474379 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 8
heavy_atom_count: 27
topological_polar_surface_area: 38.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Fenbutrazate is a member of morpholines.
chembl: FENBUTRAZATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Fenbutrazate (INN), also known as phenbutrazate (BAN), is a psychostimulant used as an appetite suppressant under the trade names Cafilon, Filon, and Sabacid in Europe, Japan, and Hong Kong. It is a derivative of phenmetrazine and may function as a prodrug due to its similarity to phendimetrazine.
Compound: Ketimipramine
SMILES: O=C1c2c(N(CCCN(C)C)c3c(C1)cccc3)cccc2
InChIKey: PXHIRIWYXDUSMR-UHFFFAOYSA-N
Synonyms: Ketimipramine, Ketipramine, Ketimipramina, Ketimipraminum, 796-29-2, U5C4H63K5U, DTXSID60229790, 5-(3-(Dimethylamino)propyl)-5,11-dihydro-10H-dibenz(b,f)azepin-10-one, 5-[3-(Dimethylamino)propyl]-5,11-dihydro-10H-dibenz[b,f]azepin-10-one, RefChem:151132, DTXCID10152281, 1-ALPHA-4,5-ALPHA-H-TROPANIUM, 3-ALPHA-HYDROXY-8-(P-PHENYLPHENACYL)-, (-)-TROPATE, Ketimipramine [INN], Ketimipraminum [INN-Latin], UNII-U5C4H63K5U, Ketimipramina [INN-Spanish], 11-[3-(dimethylamino)propyl]-6H-benzo[b][1]benzazepin-5-one, Ketoimipramine, imipramine ther, 10-Ketoimipramine, Ketimipramine Free Base, SCHEMBL1156090, CHEMBL2110856, SCHEMBL30801388, PXHIRIWYXDUSMR-UHFFFAOYSA-N, GP 35259, NS00124546, Q6395416, 5-[3-(Dimethylamino)propyl]-5,11-dihydro-10H-dibenzo[b,f]azepin-10-one, 5-[3-(Dimethylamino)propyl]-5,11-dihydro-10H-dibenzo[b,f]azepin-10-one #
Theoretical properties:
molecular_formula: C19H22N2O
molecular_weight: 294.4 g/mol
exact_mass: 294.173213330 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 22
topological_polar_surface_area: 23.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: KETIPRAMINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Ketipramine (G-35,259), also known as ketimipramine or ketoimipramine, is a tricyclic antidepressant (TCA) that was tested in clinical trials for the treatment of depression in the 1960s but was never marketed. It differs from imipramine in terms of chemical structure only by a single ketone group, and is approximately equivalent in effectiveness as an antidepressant in comparison.
It was one of the drugs tested by Roland Kuhn in a series of unethical experiments testing drugs on children without informed consent that were done in a psychiatric hospital located in Münsterlingen, Switzerland.
Compound: N-[3-[5-[3-[acetyl(hydroxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-N-hydroxyacetamide
SMILES: O=C1NC(C(=O)NC1CCCN(O)C(=O)C)CCCN(O)C(=O)C
InChIKey: PUWVNTVQJFSBDH-UHFFFAOYSA-N
Synonyms: N-[3-[5-[3-[acetyl(hydroxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-N-hydroxyacetamide, Rhodotulic acid, (2S-cis)-N,N'-((3,6-Dioxopiperazine-2,5-diyl)di-3,1-propanediyl)bis(N-hydroxyacetamide), chromic rhodotorulic acid, SCHEMBL472938, CHEMBL322490, PUWVNTVQJFSBDH-UHFFFAOYSA-N, DB-044703, NS00052751, Q7321233, Acetamide,N'-[(3,6-dioxo-2,5-piperazinediyl)di-3,1-propanediyl]bis[N-hydroxy-, (2S-cis)-, Acetohydroxamic acid,N'-[(3,6-dioxo-2,5-piperazinediyl)bis(trimethylene)]di-, L-, N-[3-[5-[3-[acetyl(hydroxy)amino]propyl]-3,6-dioxo-piperazin-2-yl]propyl]-N-hydroxy-acetamide
Theoretical properties:
molecular_formula: C14H24N4O6
molecular_weight: 344.36 g/mol
exact_mass: 344.16958450 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 8
heavy_atom_count: 24
topological_polar_surface_area: 139 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A member of the class of 2,5-diketopiperazines obtained by cyclodimerisation of <em>N</em><small><sup>5</small></sup>-acetyl-<em>N</em><small><sup>5</small></sup>-hydroxy-<small>L</small>-ornithine.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Rhodotorulic acid is the smallest of the 2,5-diketopiperazine family of hydroxamate siderophores which are high-affinity chelating agents for ferric iron, produced by bacterial and fungal phytopathogens for scavenging iron from the environment.  It is a tetradentate ligand, meaning it binds one iron atom in four locations (two hydroxamate and two lactam moieties), and forms Fe2(siderophore)3 complexes to fulfill an octahedral coordination for iron.
Rhodotorulic acid occurs in basidiomycetous yeasts and was found to retard the spore germination of the fungus Botrytis cinerea. In combination with yeast Rhodotorula glutinis it was found to be effective in the biocontrol of iprodione-resistant B. cinerea of apple wounds caused by the disease.
Compound: 1,2-Dimethylcyclopropane
SMILES: C1(C(C)C1)C
InChIKey: VKJLDXGFBJBTRQ-UHFFFAOYSA-N
Synonyms: 1,2-Dimethylcyclopropane, 2511-95-7, DTXSID00870801, RefChem:71983, DTXCID30818493, Cyclopropane, 1,2-dimethyl-, Cyclopropane, 1,2-dimethyl-, trans-, 1,2-dimethyl-cyclopropane, SCHEMBL5431, Cyclopropane, 1,2-dimethyl, SCHEMBL107482, SCHEMBL137611, SCHEMBL283138, SCHEMBL7545128, SCHEMBL8375175, SCHEMBL17672269, VKJLDXGFBJBTRQ-UHFFFAOYSA-N, NSC 73903, AKOS006272389, Q3555603
Theoretical properties:
molecular_formula: C5H10
molecular_weight: 70.13 g/mol
exact_mass: 70.078250319 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 5
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 1,2-Dimethylcyclopropane is a cycloalkane consisting of a cyclopropane ring substituted with two methyl groups attached to adjacent carbon atoms.  It has three stereoisomers, one cis-isomer and a pair of trans-enantiomers, which differ depending on the orientation of the two methyl groups. As with other cyclopropanes, ring tension results in a relatively unstable compound.
1,2-Dimethylcyclopropane is 1 of 10 structural isomers (cycloalkanes and aliphatic alkenes) which share the general formula of C5H10, the others being cyclopentane, methylcyclobutane, 1,1-dimethylcyclopropane, ethylcyclopropane, 1-pentene, 2-pentene, 2-methyl-1-butene, 3-methyl-1-butene, and 2-methyl-2-butene.
Compound: 4,5-Diamino-5-oxopentanoic acid
SMILES: O=C(N)C(N)CCC(=O)O
InChIKey: AEFLONBTGZFSGQ-UHFFFAOYSA-N
Synonyms: 4,5-Diamino-5-oxopentanoic acid, 328-48-3, Pentanoic acid, 4,5-diamino-5-oxo-, 00VZE9Y4WF, ISOGLUTAMINE, DL-, RefChem:1069369, DL-Isoglutamine, Pentanoic acid, 4,5-diamino-5-oxo-, (+-)-, alpha-glutamine, 617-63-0, 4-aminoglutaramic acid, H-Glu-NH, H-D-Glu-NH, H-Isogln-OH;L-Isoglutamine, H-D-Isogln-OH;D-Isoglutamine, glutamic acid 1-amide, L-Glutamic acid a-amide, UNII-00VZE9Y4WF, 4-amino-4-carbamoylbutyric acid, 4-amino-4-carbamoylbutanoic acid, SCHEMBL93831, SCHEMBL5842267, 4,5-diamino-5-oxovaleric acid, CHEBI:21305, AEFLONBTGZFSGQ-UHFFFAOYSA-N, 4,5-diamino-5-oxo-pentanoic acid, 4,5-diamino-5-oxo- Pentanoic acid, 4,5-Diamino-5-oxopentanoic acid #, (S)-4,5-Diamino-5-oxopentanoicacid, AKOS006307044, (+/-)-4-AMINOGLUTARAMIC ACID, (+-)-4,5-Diamino-5-oxopentanoic acid, DA-21997, DL-Isoglutamine;DL-Glutamic acid |A-amide, Q6085727, Isoglutamine, DL-Isoglutamine, 4,5-Diamino-5-oxopentanoic acid, CID164697, Pentanoic acid, 4,5-diamino-5-oxo-, DB03091, (+-)-4,5-Diamino-5-oxopentanoic acid, (4R)-4,5-diamino-5-oxopentanoic acid, 4-AMIDO-4-CARBAMOYL-BUTYRIC ACID, C16673, Pentanoic acid, 4,5-diamino-5-oxo-, (+-)-, 328-48-3, 617-63-0
Theoretical properties:
molecular_formula: C5H10N2O3
molecular_weight: 146.14 g/mol
exact_mass: 146.06914219 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 10
topological_polar_surface_area: 106 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Isoglutamine is a amino acid amide that is glutamic acid in which the carboxy group is replaced by an aminocarbonyl group. It is an amino acid amide and a glutamic acid derivative.
chebi: A amino acid amide that is glutamic acid in which the carboxy group is replaced by an aminocarbonyl group.
wikipedia: α-Ketovaleric acid is a keto acid that is found in human blood.  Unlike related keto acids, it is not an intermediate or metabolite associated with amino acids and its origin is unknown.
Compound: 833-48-7
SMILES: c12c(cccc1)CCc3c(C2)cccc3
InChIKey: PJQCANLCUDUPRF-UHFFFAOYSA-N
Synonyms: 833-48-7, 10,11-Dihydro-5H-dibenzo[a,d]cycloheptene, Dibenzocycloheptadiene, GU7KLN5ED5, 10,11-Dihydro-5H-dibenzo(a,d)cycloheptene, NSC-86156, RefChem:586404, 212-630-5, Dibenzosuberane, 10,11-dihydro-5h-dibenzo[a,d][7]annulene, tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene, 5H-Dibenzo[a,d]cycloheptene, 10,11-dihydro-, 10,11-DIHYDRO-5 H-DIBENZO[A,D]CYCLOHEPTENE, 10,11-Dihydro-5H-dibenzo[a,d]cycloheptene (Dibenzosuberane), TRICYCLO[9.4.0.0(3),?]PENTADECA-1(11),3,5,7,12,14-HEXAENE, NSC 86156, 1,2:4,5-Dibenzocycloheptane, Dibenzo[a,d][1,4]cycloheptadiene, EINECS 212-630-5, 10,11-Dihydrodibenzo[a,d]cycloheptene, Dibenzosuberane, 98%, UNII-GU7KLN5ED5, SCHEMBL40790, SCHEMBL250734, SCHEMBL560030, CHEMBL564180, SCHEMBL1751341, SCHEMBL7660152, SCHEMBL8912020, SCHEMBL11095966, DTXSID10232254, NSC86156, CCG-40519, MFCD00003591, AKOS027320569, FD21529, AS-65655, NS00038250, H66027, 6,11-dihydro-5H-dibenzo[[?],[?]][7]annulene, Q256369, 10,11-Dihydro-5H-dibenzo[a,d]cycloheptene, Dibenzosuberane, 10,11-Dihydro-5H-dibenzo[a,d]cycloheptene; Dibenzosuberane, tricyclo[9.4.0.0?,?]pentadeca-1(11),3,5,7,12,14-hexaene, InChI=1/C15H14/c1-3-7-14-11-15-8-4-2-6-13(15)10-9-12(14)5-1/h1-8H,9-11H
Theoretical properties:
molecular_formula: C15H14
molecular_weight: 194.27 g/mol
exact_mass: 194.109550447 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 15
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.
wikipedia: Dibenzocycloheptene (also known as dibenzosuberane and dibenzocycloheptadiene) is a tricyclic chemical compound featuring two benzene rings bound to a cycloheptene group.  It is an occasional motif in synthetic organic chemistry. Various tricyclic antidepressants (TCAs) contain the dibenzocycloheptene moiety in their chemical structures, including amineptine, amitriptyline, amitriptylinoxide, butriptyline, demexiptiline, nortriptyline, noxiptiline, and protriptyline. Cyclobenzaprine, a skeletal muscle relaxant, also contains this functional group.
Compound: 62938-80-1
SMILES: O1COCC(C1)C(N(C)C)c2cnccc2
InChIKey: SMZVRZPJXBGNFT-UHFFFAOYSA-N
Synonyms: 62938-80-1, 1-(1,3-dioxan-5-yl)-N,N-dimethyl-1-(pyridin-3-yl)methanamine, CHEMBL2110861, SCHEMBL11176546, SB79552
Theoretical properties:
molecular_formula: C12H18N2O2
molecular_weight: 222.28 g/mol
exact_mass: 222.136827821 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 16
topological_polar_surface_area: 34.6 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.
wikipedia: Roseville is the most populous city in Placer County, California, located within the Sacramento metropolitan area. At the 2020 census, the city's population was 147,773, making it the third-largest city in the Sacramento area. Interstate 80 runs through Roseville and State Route 65 runs through part of the northern edge of the city.
Historically associated with the railroad, the city underwent significant urban renewal in the 1980s and 1990s. Today it has become a major commercial hub, attracting regular shoppers and visitors from a large swath of rural southeastern Sacramento Valley and the Sierra Nevada foothills. In recent years, it has seen significant population growth and new single-family home developments, becoming a "boomburb" or edge city of Sacramento.