JAZL/ChemGist-CHON huggingface dataset:
Compound: Aspidophytine
SMILES: O=C1O[C@]23N4CCC[C@]3(C1)C=C[C@@H]5[C@]2(c6c(c(OC)c(OC)cc6)N5C)CC4
InChIKey: QESOHAISGSLAAJ-DHWLSRIRSA-N
Synonyms: Aspidophytine, 16625-21-1, 94KD3FMX4F, DTXSID30472559, (1S,4R,12R,16S)-7,8-dimethoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-2,6(11),7,9-tetraen-18-one, (1S,4R,12R,16S)-7,8-dimethoxy-5-methyl-17-oxa-5,15-diazahexacyclo(13.4.3.01,16.04,12.06,11.012,16)docosa-2,6(11),7,9-tetraen-18-one, RefChem:916384, DTXCID20423373, Aspidospermidin-21-oic acid, 3,4-didehydro-19-hydroxy-16,17-dimethoxy-1-methyl-, gamma-lactone, (-)-aspidophytine, (+/-)-Aspidophytine, ATC6YW2ALC, Aspidophytine, (+/-)-, SCHEMBL31016253, Q4808018, 16,17-Dimethoxy-1-methyl-3,4-didehydro-19,21-epoxyaspidospermidin-21-one, 13a,3a-(Epoxyethano)-1H-indolizino(8,1-cd)carbazol-15-one, 2,3,5a,6,11,12-hexahydro-7,8-dimethoxy-6-methyl-, 908118-16-1, ASPIDOSPERMIDIN-21-OIC ACID, 3,4-DIDEHYDRO-19-HYDROXY-16,17-DIMETHOXY-1-METHYL-, .GAMMA.-LACTONE, Aspidospermidin-21-oic acid, 3,4-didehydro-19-hydroxy-16,17-dimethoxy-1-methyl-, gamma-lactone, (+/-)-
Theoretical properties:
molecular_formula: C22H26N2O4
molecular_weight: 382.5 g/mol
exact_mass: 382.18925731 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 2
heavy_atom_count: 28
topological_polar_surface_area: 51.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Aspidophytine is an indole alkaloid that has attracted significant attention from synthetic chemists. An extract of the cockroach plant, aspidophytine is an insecticidal substance particularly effective against cockroaches. It is one of the two components of the dimer haplophytine.
In his suicide note, Harvard doctoral student Jason Altom mentioned his stress in attempting to devise a synthetic pathway for the aspidophytine sub-unit of haplophytine as a contributing factor to his psychological breakdown.
Compound: 1,3,5-Cyclohexatriyne
SMILES: C1#CC#CC#C1
InChIKey: PXCDDPIOUAJVRE-UHFFFAOYSA-N
Synonyms: 1,3,5-Cyclohexatriyne, 21894-87-1, DTXSID70491042, RefChem:1052551, DTXCID40441852, Benzotriyne, 1,3,5-tridehydrobenzene, Cyclohexa-1,3,5-triyne, SCHEMBL7045235, Q866032
Theoretical properties:
molecular_formula: C6
molecular_weight: 72.06 g/mol
exact_mass: 72 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 6
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Imiloxan
SMILES: O1c2c(OCC1Cc3nccn3CC)cccc2
InChIKey: UXABARREKCJULM-UHFFFAOYSA-N
Synonyms: Imiloxan, 81167-16-0, Imiloxanum, DTXSID1045162, ZJ56PS1DWK, DTXCID9025162, 1H-Imidazole, 2-((2,3-dihydro-1,4-benzodioxin-2-yl)methyl)-1-ethyl-, (7R-(7alpha,8beta,10beta))-, 2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-ethylimidazole, RefChem:148005, Imiloxan [INN], GNF-Pf-2156, NCGC00015570-04, 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethylimidazole, 2-((2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methyl)-1-ethyl-1H-imidazole, RS 21361;RS-21361;RS21361, Imiloxano, Imiloxanum [Latin], CAS-81167-16-0, Imiloxano [Spanish], (RS)-2-(1,4-Benzodioxan-2-ylmethyl)-1-ethylimidazol, UNII-ZJ56PS1DWK, 1H-Imidazole, 2-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-1-ethyl-, Lopac0_000703, SCHEMBL757962, CHEMBL347695, GTPL3470, orb1700352, (+-)-2-(1,4-Benzodioxan-2-ylmethyl)-1-ethylimidazole, BDBM85234, CHEBI:91522, Tox21 110175, Tox21_110175, 2-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-1-ethyl-1H-imidazole, EX-A15484, PDSP1_001499, PDSP2_001483, AKOS028111028, Tox21_110175_1, CCG-204788, NSC_133621, SDCCGSBI-0050681.P002, NCGC00015570-03, NCGC00015570-05, NCGC00015570-06, NCGC00015570-07, NCGC00024917-02, NCGC00024917-03, DA-74452, CAS_81167-16-0, HY-101337, CS-0021177, NS00125845, 1-ethyl-2-(1,4-benzodioxan-2-ylmethyl)imidazole, L000310, Q6004076, BRD-A10903566-003-02-8, BRD-A10903566-003-07-7, (+/-)-2-((1-ETHYL-2-IMIDAZOLYL)METHYL)-1,4-BENZODIOXANE, (+/-)-2-(1,4-BENZODIOXAN-2-YLMETHYL)-1-ETHYLIMIDAZOLE, 2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-ethyl-1H-imidazole, 1H-IMIDAZOLE- 2-((2,3-DIHYDRO-1,4-BENZODIOXIN-2-YL)METHYL)-1-ETHYL-, (+/-)-
Theoretical properties:
molecular_formula: C14H16N2O2
molecular_weight: 244.29 g/mol
exact_mass: 244.121177757 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: 36.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethylimidazole is a benzodioxine.
chembl: IMILOXAN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Imiloxan is a drug which is used in scientific research. It acts as a selective antagonist for the α2B adrenergic receptor, and has been useful for distinguishing the actions of the different α2 adrenergic subtypes.
Compound: 82668-32-4
SMILES: O(c1c2c(c(OC)cc1)CC(C2)N(CCC)CCC)C
InChIKey: FPAHQTSJKYIURQ-UHFFFAOYSA-N
Synonyms: 82668-32-4, 2-N,N-Di-n-propylamino-4,7-dimethoxyindan, 1H-Inden-2-amine, 2,3-dihydro-4,7-dimethoxy-N,N-dipropyl-, 2,3-Dihydro-4,7-dimethoxy-N,N-dipropyl-1H-inden-2-amine, DTXSID70231945, RefChem:908621, DTXCID00154436, Rds-127, H38HAQ9VV8, Rds 127, 4,7-dimethoxy-N,N-dipropyl-2,3-dihydro-1H-inden-2-amine, UNII-H38HAQ9VV8, CHEMBL169478, orb2815273, SCHEMBL29383922, 2-di-n-propylamino-4,7-dimethoxyindane, Q7276249
Theoretical properties:
molecular_formula: C17H27NO2
molecular_weight: 277.4 g/mol
exact_mass: 277.204179104 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 7
heavy_atom_count: 20
topological_polar_surface_area: 21.7 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: HR 3803 or N Velorum (N Vel) is a 3rd-magnitude star on the border between the southern constellations Carina and Vela. Based upon parallax measurements, it is approximately 223 light-years (68 parsecs) from Earth. 
It has a spectral classificafion of K5III, indicating that it has evolved from the main sequence and is now a giant star. At this evolutionary stage, N Velorum has expanded to 66 times the size of the Sun and is emitting 776 times its luminosity. Its effective temperature is of 3,964 K, 30% cooler than the Sun, which gives it the typical orange hue of K-type stars.
In 1752, French astronomer Nicolas Louis de Lacaille divided the former constellation Argo Navis into three separate constellations, and then referenced its stars by extending Bayer's system of star nomenclature; this star was given the designation N Velorum. In 1871 Benjamin Apthorp Gould discovered this star to be variable, but this occurred prior to the standardization of variable star nomenclature by German astronomer Friedrich Wilhelm Argelander during the nineteenth century, so it does not fall into the standard range of variable star designations.
Compound: RefChem:198812
SMILES: O1c2c(cc3CCNCc3c2)OC1
InChIKey: JHLDJOBIUVJSTG-UHFFFAOYSA-N
Synonyms: RefChem:198812, 5,6,7,8-tetrahydro-1,3-dioxolo(4,5-g)isoquinoline, 5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline, 94143-83-6, MFCD08234799, 2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline, Norhydrohydrastinine, YUX7F87VRC, CHEMBL4091137, 2H,5H,6H,7H,8H-(1,3)Dioxolo(4,5-g)isoquinoline, 5,6,7,8-Tetrahydro[1,3]dioxolo[4,5-g]isoquinoline, 5,6,7,8-Tetrahydro-(1,3)dioxolo(4,5-g)isoquinoline, UNII-YUX7F87VRC, SCHEMBL265187, SCHEMBL6635606, SCHEMBL6635609, SCHEMBL8851253, SCHEMBL30422918, DTXSID501363080, Isoquinoline, 5,6-methylenedioxy-, UDA14383, BDBM50236732, NSC788825, AKOS006242299, NSC-788825, AS-68500, SY123428, CS-0035923, NS00018372, EN300-113509, AS-871/43475586, F468931, 6,7-methylenedioxy-1,2,3,4-tetrahydroiso quinoline, 6,7-methylenedioxy-1,2,3,4-tetrahydroisoquinoline, 5,6,7,8-Tetrahydro[1,3]dioxolo[4,5-g]isoquinoline #
Theoretical properties:
molecular_formula: C10H11NO2
molecular_weight: 177.20 g/mol
exact_mass: 177.078978594 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 13
topological_polar_surface_area: 30.5 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: Norsalsolinol
SMILES: Oc1c(O)cc2CCNCc2c1
InChIKey: MBFUSGLXKQWVDW-UHFFFAOYSA-N
Synonyms: Norsalsolinol, 1,2,3,4-tetrahydroisoquinoline-6,7-diol, 34827-33-3, 6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline, 1,2,3,4-Tetrahydro-6,7-isoquinolinediol, 9SPO03ZH41, 6,7-ISOQUINOLINEDIOL, 1,2,3,4-TETRAHYDRO-, DTXSID90188366, RefChem:166687, DTXCID20110857, 6,7-Dihydroxytetrahydroisoquinoline, 42887-47-8, CHEMBL11862, Tetrahydro-6,7-Isoquinolinediol, BRN 0139174, UNII-9SPO03ZH41, 6,7-Isoquinolinediol, tetrahydro-, 5-21-04-00477 (Beilstein Handbook Reference), SCHEMBL232676, SCHEMBL8328664, SCHEMBL30578817, SCHEMBL30578821, CHEBI:173739, BDBM50024831, STK191372, AKOS004897074, DA-06566, 1,2,3,4-Tetrahydro-isoquinoline-6,7-diol, ST51066325, G50380, EN300-3032877, AN-829/25059010, Q940489, 6,7-dihydroxy-tetrahydroisoquinoline; norsalsolinol; 6,7-Dihydroxy-1,2,3,4-tetrahydro-isochinolin-1-carbonsaeure; 1,2,3,4-tetrahydroisoquinoline 6,7-diol;
Theoretical properties:
molecular_formula: C9H11NO2
molecular_weight: 165.19 g/mol
exact_mass: 165.078978594 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 12
topological_polar_surface_area: 52.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Norsalsolinol is an isoquinolinol that is 1,2,3,4-tetrahydroisoquinoline substituted by hydroxy groups at positions 6 and 7. It is present in the dopamine-rich areas of the human brain, including the substantia nigra. It has a role as an apoptosis inducer, an animal metabolite, a marine metabolite and a human metabolite. It is a conjugate base of a norsalsolinol(1+).
chebi: An isoquinolinol that is 1,2,3,4-tetrahydroisoquinoline substituted by hydroxy groups at positions 6 and 7. It is present in the dopamine-rich areas of the human brain, including the substantia nigra.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Norsalsolinol is a tetrahydroisoquinoline that is produced naturally in the body through the metabolism of dopamine. It has been shown to be a selective dopaminergic neurotoxin, and has been suggested as a possible cause of neurodegenerative conditions such as Parkinson's disease and the brain damage associated with alcoholism, although evidence for a causal relationship is unclear.
The related compound (R)-salsolinol, which has been shown to be a product of ethanol metabolism, stereospecifically induces behavioral sensitization and leads to excessive alcohol intake in rats.
Compound: Emapunil
SMILES: O=c1n(c2nc(-c3ccccc3)ncc2n1C)CC(=O)N(Cc4ccccc4)CC
InChIKey: NBMBIEOUVBHEBM-UHFFFAOYSA-N
Synonyms: Emapunil, 226954-04-7, AC-5216, XBD-173, N-Benzyl-N-ethyl-2-(7-methyl-8-oxo-2-phenyl-7,8-dihydro-9H-purin-9-yl)acetamide, OG837L732J, N-Ethyl-7,8-dihydro-7-methyl-8-oxo-2-phenyl-N-(phenylmethyl)-9H-purine-9-acetamide, DTXSID40177220, N-benzyl-N-ethyl-2-(7-methyl-8-oxo-2-phenyl-8,9-dihydro-7H-purin-9-yl)acetamide, N-ethyl-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)-N-(phenylmethyl)acetamide, RefChem:590737, DTXCID7099711, Emapunil [INN], XBD173, AC 5216, AC5216, N-benzyl-N-ethyl-2-(7-methyl-8-oxo-2-phenyl-7H-purin-9(8H)-yl)acetamide, MFCD07772312, N-benzyl-N-ethyl-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)acetamide, CHEMBL513922, N-benzyl-N-ethyl-2-(7-methyl-8-oxo-2-phenyl-purin-9-yl)acetamide, Emapunilo, UNII-OG837L732J, XBDl73, Emapunil (AC 5216), Emapunil(AC-5216)?, GTPL8704, orb1305581, SCHEMBL4757030, SCHEMBL29388876, CHEBI:232500, NBMBIEOUVBHEBM-UHFFFAOYSA-N, BJA95404, EX-A1040, BDBM50266889, s2592, AKOS025142074, CS-3470, DB12666, NCGC00387260-05, AC-35682, AS-16517, DA-43175, HY-15527, XBD173, >=98% (HPLC), NS00068365, BRD-K45875383-001-01-2, Q15408410, N-Benzyl-N-ethyl-2-(7-methyl-8-oxo-2-phenyl-7H-purin-9(8H)-yl)ethanamide, N-benzyl-N-ethyl-7,8-dihydro-7-methyl-8-oxo-2-phenyl-9H-purin-9-acetamide
Theoretical properties:
molecular_formula: C23H23N5O2
molecular_weight: 401.5 g/mol
exact_mass: 401.18517499 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 30
topological_polar_surface_area: 69.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Emapunil is an organic molecular entity. It has a role as an anxiolytic drug.
chembl: EMAPUNIL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Emapunil (AC-5216, XBD-173) is an anxiolytic drug which acts as a selective agonist at the peripheral benzodiazepine receptor, also known as the mitochondrial 18 kDa translocator protein or TSPO. This protein has multiple functions, among which is regulation of steroidogenesis, particularly the production of neuroactive steroids such as allopregnanolone in the brain. In both animal and human trials, emapunil produced fast acting anxiolytic and anti-panic effects, without producing sedation or withdrawal symptoms following cessation of use. Emapunil is also used in its 11C radiolabelled form to map the distribution of TSPO receptors in the brain.
Compound: 17-PA
SMILES: O[C@H]1C[C@H]2[C@]([C@@H]3[C@H]([C@H]4[C@](C(c5ccccc5)=CC4)(C)CC3)CC2)(C)CC1
InChIKey: SINAMTXBCYKFDL-WBJZGETLSA-N
Synonyms: 17-PA, 694438-95-4, 17-PHENYLANDROSTENOL, (3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol, orb1704769, CHEMBL4303423, SCHEMBL29738302, AKOS034831589, DA-59899, MS-32610, PD063469, HY-103495, CS-0027997, Q3597689, BRD-K07395323-001-01-0
Theoretical properties:
molecular_formula: C25H34O
molecular_weight: 350.5 g/mol
exact_mass: 350.260965704 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 26
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: The Piper PA-32 Cherokee Six is a series of single-engine, fixed landing gear, light aircraft manufactured in the United States by Piper Aircraft between 1965 and 2007.
The PA-32 is used around the world for private transportation, air taxi services, bush support, and medevac flights.
Compound: Amfenac
SMILES: O=C(c1c(N)c(ccc1)CC(=O)O)c2ccccc2
InChIKey: SOYCMDCMZDHQFP-UHFFFAOYSA-N
Synonyms: Amfenac, 51579-82-9, Amfenaco, (2-Amino-3-benzoylphenyl)acetic acid, Amfenacum, (2-Amino-3-benzoylphenyl)essigsaeure, NSC-309467, CHEBI:75915, 28O5C1J38A, DTXSID90199533, 2-(2-amino-3-(benzoyl)phenyl)acetic acid, 2-[2-amino-3-(benzoyl)phenyl]acetic acid, RefChem:111914, DTXCID50122024, 2-Amino-3-benzoylbenzeneacetic acid, monosodium salt, monohydrate, 2-(2-amino-3-benzoylphenyl)acetic acid, Amfenac (INN), AMFENAC [INN], NSC 309467, Amfenac sodium salt hydrate, Amfenac [INN:BAN], Amfenacum [INN-Latin], 2-Amino-3-Benzoylphenylacetic Acid, Amfenaco [INN-Spanish], 2-amino-3-benzoylbenzeneacetic acid, UNII-28O5C1J38A, Fenazox (Japan), AMFENAC [MI], AMFENAC [WHO-DD], SCHEMBL24249, CHEMBL25146, GTPL7565, orb1706491, SCHEMBL30777846, SOYCMDCMZDHQFP-UHFFFAOYSA-N, BDBM50225110, MFCD00866133, NSC309467, AKOS022183018, 2-(2-amino-3-benzoylphenyl)aceticacid, SY265113, DB-082510, NS00040651, D07443, SR-01000944946, Q4745976, SR-01000944946-1, BRD-K82122102-323-01-1
Theoretical properties:
molecular_formula: C15H13NO3
molecular_weight: 255.27 g/mol
exact_mass: 255.08954328 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 19
topological_polar_surface_area: 80.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Amfenac is an oxo monocarboxylic acid that is benzophenone in which one of the phenyl groups is substituted by an amino group and a carboxymethyl group at position 2 and 3, respectively. The corresponding carboxamide, nepafenac, is a prodrug of amfenac and is used for the treatment of pain and inflammation following cataract surgery. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, a cyclooxygenase 2 inhibitor and a cyclooxygenase 1 inhibitor. It is a member of benzophenones, an amino acid, an oxo monocarboxylic acid, a substituted aniline and a primary amino compound. It is a conjugate acid of an amfenac(1-).
chebi: An oxo monocarboxylic acid that is benzophenone in which one of the phenyl groups is substituted by an amino group and a carboxymethyl group at position 2 and 3, respectively. The corresponding carboxamide, nepafenac, is a prodrug of amfenac and is used for the treatment of pain and inflammation following cataract surgery.
wikipedia: Amfenac, also known as 2-amino-3-benzoylbenzeneacetic acid, is a nonsteroidal anti-inflammatory drug (NSAID) with acetic acid moiety.
Compound: GBLD 345
SMILES: O(c1cc(ccc1)CNc2nn3c(OC)c(-c4ccc(N)cc4)nc3cc2)C
InChIKey: HQRHGSRWOHGIRI-UHFFFAOYSA-N
Synonyms: GBLD 345, 122479-08-7, GBLD345, GBLD-345, 2-(4-aminophenyl)-3-methoxy-N-[(3-methoxyphenyl)methyl]imidazo[1,2-b]pyridazin-6-amine, 2-(4-AMINOPHENYL)-3-METHOXY-6-(3-METHOXYPHENYL)-METHYLIMIDAZO[1,2-B]PYRIDAZINE, 2-(4-Aminophenyl)-3-methoxy-N-((3-methoxyphenyl)methyl)imidazo(1,2-b)pyridazin-6-amine, NCGC00024779-01, Tocris-0770, VW8QLT5H8X, Biomol-NT_000281, BPBio1_001364, CHEMBL1339029, SCHEMBL12648675, DTXSID301028519, NCGC00024779-02, DA-73668, MS-32908, HY-103535, CS-0028035, SR-01000597704, Q5512946, SR-01000597704-1, 2-(4-Aminophenyl)-3-methoxy-N-(3-methoxybenzyl)imidazo[1,2-b]pyridazin-6-amine, Imidazo[1,2-b]pyridazin-6-amine, 2-(4-aminophenyl)-3-methoxy-N-[(3-methoxyphenyl)methyl]-
Theoretical properties:
molecular_formula: C21H21N5O2
molecular_weight: 375.4 g/mol
exact_mass: 375.16952493 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 6
heavy_atom_count: 28
topological_polar_surface_area: 86.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: GBLD-345 is an anxiolytic drug used in scientific research, which acts as a non-selective, full-efficacy positive allosteric modulator of the GABAA receptor. It has similar effects to benzodiazepine drugs, but is structurally distinct and so is classed as a nonbenzodiazepine anxiolytic.
Compound: Canaline
SMILES: O=C(O)[C@@H](N)CCON
InChIKey: FQPGMQABJNQLLF-VKHMYHEASA-N
Synonyms: Canaline, L-Canaline, 496-93-5, O-Amino-L-homoserine, L-Homoserine, O-amino-, (2S)-2-amino-4-aminooxybutanoic acid, T7H2XP1ZNS, 1-Amino-3-amino-oxybutyric acid, 2-Amino-4-(aminooxy)butyric acid, L-2-amino-4-(aminooxy)butyric acid, CHEBI:41401, DTXSID60197925, RefChem:573705, DTXCID20120416, (2S)-4-aminooxy-2-azaniumylbutanoate, (S)-2-Amino-4-(aminooxy)butanoic acid, (2S)-2-amino-4-(aminooxy)butanoic acid, L-2-amino-4-(aminooxy)butyrate, L-a-amino-g-(aminooxy)-n-butyric acid, UNII-T7H2XP1ZNS, SCHEMBL440859, orb1709294, CHEMBL1231652, FQPGMQABJNQLLF-VKHMYHEASA-N, EBC-48051, AKOS006274866, (S)-2-Amino-4-(aminooxy)butanoicacid, DB02821, HY-129476, CS-0105722, NS00068558, L-alpha-amino-gamma-(aminooxy)-n-butyric acid, C08270, EN300-128726, G12153, Q5031083, .GAMMA.-(AMINOOXY)-.ALPHA.-AMINOBUTYRIC ACID
Theoretical properties:
molecular_formula: C4H10N2O3
molecular_weight: 134.13 g/mol
exact_mass: 134.06914219 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 9
topological_polar_surface_area: 98.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: L-canaline is a non-proteinogenic L-alpha-amino acid that is L-homoserine in which the hydroxy group at position 4 is substituted by an aminooxy group. It has been isolated from legumes and plays an essential role in lugume chemical defense against insects. It has a role as a phytogenic insecticide, an antimetabolite, an antineoplastic agent and a plant metabolite. It is functionally related to a L-homoserine. It is a tautomer of a L-canaline zwitterion.
chebi: An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of <small>L</small>-canaline; major species at pH 7.3.
wikipedia: l-Canaline (IUPAC name 2-amino-4-(aminooxy)butyric acid)) is a non-proteinogenic amino acid. The compound is found in legumes that contain canavanine, from which it is produced by the action of arginase. The most common-used source for this amino acid is the jack bean, Canavalia ensiformis.
Compound: RefChem:1093198
SMILES: O=c1c2c(oc(c1)-c3cc(O)c(O)cc3)c(c(O)cc2O)C4OC(C(O)C(C4O)O)CO
InChIKey: PLAPMLGJVGLZOV-UHFFFAOYSA-N
Synonyms: RefChem:1093198, Npc48700, Luteolin 8-glucoside, Orientin [M+H]+, HOMO-ORIENTIN, luteolin 8-C-hexoside, Compound NP-000939, 8-beta-D-Glucopyranosyl-3',4',5,7-tetrahydroxyflavone, 8-.beta.-D-Glucopyranosyl-3',4',5,7-tetrahydroxyflavone, 8-b-D-Glucopyranosylluteolin, SCHEMBL26230970, ACon1_002355, PLAPMLGJVGLZOV-UHFFFAOYSA-N, HMS3357L15, NSC133101, AKOS040740108, NSC-133101, NCGC00169924-01, NS00014643, 8-b-D-Glucopyranosyl-3',4',5,7-tetrahydroxyflavone, BRD-A96900274-001-01-0, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one
Theoretical properties:
molecular_formula: C21H20O11
molecular_weight: 448.4 g/mol
exact_mass: 448.10056145 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 8
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 3
heavy_atom_count: 32
topological_polar_surface_area: 197 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 265 - 267 °C
Descriptions: