JAZL/ChemGist-CHON huggingface dataset:
Compound: JNJ-7925476 free base
SMILES: N12[C@@H](c3c(cccc3)[C@@H](C1)c4ccc(C#C)cc4)CCC2
InChIKey: YPFCCQUUZJDQAM-VQTJNVASSA-N
Synonyms: JNJ-7925476 free base, 129540-12-1, UNII-VSM44B5G3G, VSM44B5G3G, (6S,10bR)-6-(4-ethynylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline, CHEMBL286312, Pyrrolo(2,1-a)isoquinoline, 6-(4-ethynylphenyl)-1,2,3,5,6,10b-hexahydro-, trans-, Pyrrolo[2,1-a]isoquinoline, 6-(4-ethynylphenyl)-1,2,3,5,6,10b-hexahydro-, trans-, JNJ7925476 HCl, orb1703323, DTXSID001134549, BDBM50021897, AKOS040745901, CS-0134313, Q6108571, 6-(4-Ethynyl-phenyl)-1,2,3,5,6,10b-hexahydro-pyrrolo[2,1-a]isoquinoline;HCl
Theoretical properties:
molecular_formula: C20H19N
molecular_weight: 273.4 g/mol
exact_mass: 273.151749610 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 21
topological_polar_surface_area: 3.2 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: Crack cocaine, commonly known simply as crack, and also known as rock, is a free base form of the stimulant cocaine that can be smoked. Crack offers a short, intense high to smokers. The Manual of Adolescent Substance Abuse Treatment calls it the most addictive form of cocaine.
Crack cocaine first saw widespread use as a recreational drug in primarily impoverished neighborhoods in New York City, Philadelphia, Baltimore, Washington, D.C., Los Angeles, San Francisco and Miami in late 1984 and 1985. This rapid increase in use and availability was named the "crack epidemic", which began to wane in the 1990s.
The drug creates quick effects when smoked. Crack cocaine takes five to ten seconds before symptoms are shown. Short-term effects of the drug include euphoria, hyper-focus, sociability, cardiovascular hypertension, dilated pupils, hyperthermia, vertigo, tremors, and restlessness. Repeated use can lead to respiratory failure, seizures, CNS depression, and cardiomyopathy. The drug also tends to cause users to develop paranoia, delusions of bugs under their skin, and in high doses, psychosis. 
Crack cocaine and salt-based cocaine are both classified by the Drug Enforcement Administration (DEA) as Schedule II drugs under the Controlled Substances Act.
Compound: DODECANEDIOIC ACID
SMILES: O=C(O)CCCCCCCCCCC(=O)O
InChIKey: TVIDDXQYHWJXFK-UHFFFAOYSA-N
Synonyms: DODECANEDIOIC ACID, 693-23-2, 1,12-Dodecanedioic acid, 1,10-Decanedicarboxylic acid, Decamethylenedicarboxylic acid, 1,10-Dicarboxydecane, DTXSID3027297, 978YU42Q6I, NSC-400242, CHEBI:4676, DTXCID607297, dodecandioic acid, RefChem:7336, 211-746-3, MFCD00002735, n-Dodecanedioic acid, Decane-1,10-dicarboxylic acid, NSC400242, Dodecanedioicacid, 53037-60-8, CAS-693-23-2, HSDB 5745, EINECS 211-746-3, NSC 400242, UNII-978YU42Q6I, n-Dodecanedioate, dodecane dioic acid, Corfree M 2, 1.10-Decanedic, 1,12-Dodecanedioate, n-Dodecane-a,w-dioate, 1,10-dicarboxy decane, SL-AH, Decamethylenedicarboxylate, 1,10-Decanedicarboxylate, Dodecanedioic acid, 99%, n-Dodecane-a,w-dioic acid, Dodecanedioic acid (NIST), Dodecanedioic acid, Refined, EC 211-746-3, SCHEMBL29467, 1, 10-Decanedicarboxylic acid, orb1704833, SCHEMBL8671826, CHEMBL3182356, DODECANEDIOIC ACID [HSDB], Tox21_201954, Tox21_303308, BBL018825, LMFA01170009, s6267, SBB060281, STL195386, AKOS015892807, CS-W012957, EBC-152080, HY-W012241, SB74075, NCGC00163995-01, NCGC00163995-02, NCGC00257191-01, NCGC00259503-01, AC-10611, DS-18055, DB-311306, D0013, NS00010129, ST51046498, C02678, F16287, N-DODECANE-.ALPHA.,.OMEGA.-DIOIC ACID, EN300-1081985, F229150, Q5287812, Z2044738279
Theoretical properties:
molecular_formula: C12H22O4
molecular_weight: 230.30 g/mol
exact_mass: 230.15180918 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 11
heavy_atom_count: 16
topological_polar_surface_area: 74.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 130-132 °C
solubility: SOL IN HOT TOLUENE, ALC, HOT ACETIC ACID; SLIGHTLY SOL IN HOT WATER
Descriptions:
pubchem: Dodecanedioic acid is an alpha,-dicarboxylic acid that is dodecane in which the methyl groups have been oxidised to the corresponding carboxylic acids. It has a role as an EC 1.1.1.1 (alcohol dehydrogenase) inhibitor and a human metabolite. It is a dicarboxylic fatty acid and an alpha,omega-dicarboxylic acid. It is a conjugate acid of a dodecanedioate(2-). It derives from a hydride of a dodecane.
chebi: An α,ω-dicarboxylic acid that is dodecane in which the methyl groups have been oxidised to the corresponding carboxylic acids.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Dodecanedioic acid (DDDA) is a dicarboxylic acid with the formula (CH2)10(CO2H)2.  A white solid, the compound finds a variety of applications ranging from polymers to materials.  The unbranched compound is the most commonly encountered C12 dicarboxylic acid.
SMILES: O=C/1N2C(c3[nH]c4ccccc4c3C[C@H]2C(=O)O)=C\C1=C\5/C(=O)N6[C@H](C(=O)O)Cc7c(C6=C5)[nH]c8ccccc78
InChIKey: LOHPAPKRMNSIDN-GKIAHDCUSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: SCHEMBL2843467
SMILES: O(c1cncc(c1)C#CCCCCO)CC2NCC2
InChIKey: WONBUILDJNKYCB-UHFFFAOYSA-N
Synonyms: SCHEMBL2843467, 6-[5-(azetidin-2-ylmethoxy)pyridin-3-yl]hex-5-yn-1-ol, Q7429411
Theoretical properties:
molecular_formula: C15H20N2O2
molecular_weight: 260.33 g/mol
exact_mass: 260.152477885 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 7
heavy_atom_count: 19
topological_polar_surface_area: 54.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 189349-50-6
SMILES: O=C(OCc1ccccc1)N2[C@H](C(=O)NC(C)(C)C)CN(c3nc(N)c4cc(OC)c(cc4n3)OC)CC2
InChIKey: CGWOIDCAGBKOQL-FQEVSTJZSA-N
Synonyms: 189349-50-6, L-765314, L-765,314, CR7JLF2GBM, phenylmethyl (2S)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-(tert-butylcarbamoyl)piperazine-1-carboxylate, A-322312, RefChem:151773, L 765314, 1-Piperazinecarboxylic acid, 4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-2-[[(1,1-dimethylethyl)amino]carbonyl]-, phenylmethyl ester, (2S)-, benzyl (S)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-(tert-butylcarbamoyl)piperazine-1-carboxylate, CHEMBL19476, benzyl (2S)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-(tert-butylcarbamoyl)piperazine-1-carboxylate, 1-piperazinecarboxylic acid, 4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-2-[[(1,1-dimethylethyl)amino]carbonyl]-, phenylmethyl ester, (S)-, CGWOIDCAGBKOQL-FQEVSTJZSA-N, MFCD05664727, NCGC00015604-01, Lopac-L-3040, GTPL506, orb1301733, SCHEMBL7820114, C27H34N6O5, DTXSID901028767, (2S)-4-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-2-[[(1,1-Dimethylethyl)amino]carbonyl]-1-piperazinecarboxylic acid, phenylmethyl ester, BDBM50063907, AKOS032960320, NCGC00165822-01, AS-78729, DA-54751, HY-101385, CS-0021271, D92950, Q6456085, L-765314?, (S)-1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-[(benzyloxy)carbonyl]-3-(1,1-dimethylethylamino)carbonyl piperazine, (S)-4-(4-Amino-6,7-dimethoxy-quinazolin-2-yl)-2-tert-butylcarbamoyl-piperazine-1-carboxylic acid benzyl ester, Benzyl (2S)-4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-2-[(2-methyl-2-propanyl)carbamoyl]-1-piperazinecarboxylate, benzyl (2S)-4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-2-(tert-butylcarbamoyl)piperazine-1-carboxylate, Phenylmethyl (2S)-4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-2-[[(1,1-dimethylethyl)amino]carbonyl]-1-piperazinecarboxylate
Theoretical properties:
molecular_formula: C27H34N6O5
molecular_weight: 522.6 g/mol
exact_mass: 522.25906821 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 8
heavy_atom_count: 38
topological_polar_surface_area: 132 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: L-765314 is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: L-765,314 is a drug which acts as a potent and selective antagonist of the α1-adrenergic receptor subtype α1B. It has mainly been used to investigate the role of α1B-adrenergic receptors in the regulation of blood pressure. The α1B receptor is also thought to have an important role in the brain; however, L-765,314 does not cross the blood–brain barrier.
Compound: 2,4-Diaminopyrimidine
SMILES: n1c(nccc1N)N
InChIKey: YAAWASYJIRZXSZ-UHFFFAOYSA-N
Synonyms: 2,4-Diaminopyrimidine, 156-81-0, 2,4-Pyrimidinediamine, Pyrimidine, 2,4-diamino-, L5ZY0JJP5J, DTXSID70166021, NSC-30856, RefChem:443187, DTXCID3088512, 205-862-3, PYRIMIDINE-2,4-DIAMINE, Diaminopyrimidine, MFCD00038023, Pyrimidine-2,4-diyldiamine, 2,4-diamino-pyrimidine, 2,6-Diaminopyrimidine, LG3, cytosine imine, 8-azacytosine, EINECS 205-862-3, NSC 30856, 2,4-pyrmidinediamine, Pyrimidine,4-diamino-, Pyrimidine-24-diamine, Minoxidil Impurity 28, Iminodihydropyrimidinimine, UNII-L5ZY0JJP5J, Pyrimidine, 2,4-diamine, SCHEMBL53016, 114632-31-4, SCHEMBL908120, WLN: T6N CNJ BZ DZ, 2,4-Diaminopyrimidine, 98%, orb3029537, SCHEMBL5567049, SCHEMBL6017584, SCHEMBL6961664, 2,4-diaminopyrimidine-3n-oxide, CHEMBL1233987, SCHEMBL12500595, SCHEMBL14332226, SCHEMBL18583192, SCHEMBL29389172, CHEBI:43745, PDK0084, NSC30856, BDBM50542901, SBB069758, AKOS009156371, 2,4-Diaminopyrimidine, technical grade, CS-W005124, EBC-454724, PS-4817, SB57571, SY014486, DB-011590, D2120, NS00025098, EN300-154949, F079382, Q209196, Z856211450, InChI=1/C4H6N4/c5-3-1-2-7-4(6)8-3/h1-2H,(H4,5,6,7,8
Theoretical properties:
molecular_formula: C4H6N4
molecular_weight: 110.12 g/mol
exact_mass: 110.059246208 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 8
topological_polar_surface_area: 77.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Pyrimidine-2,4-diamine is an aminopyrimidine in which a pyrimidine nucleus is substituted with amino groups at C-2 and C-4.
chebi: An aminopyrimidine in which a pyrimidine nucleus is substituted with amino groups at C-2 and C-4.
chembl: DIAMINOPYRIMIDINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2,4-Diaminopyrimidine is an organic compound with the formula C4H2(NH2)2. It is the parent of one isomer of the diaminopyrimidines.  Such compounds are structurally related to folic acid and the basis of much medicinal chemistry including the drug pyrimethamine.
Compound: 4,5-Diaminopyrimidine
SMILES: n1c(N)c(N)cnc1
InChIKey: PPAULTVPKLVLII-UHFFFAOYSA-N
Synonyms: 4,5-Diaminopyrimidine, 13754-19-3, 4,5-Pyrimidinediamine, Pyrimidine, 4,5-diamino-, IL00Z9WFM8, 5,6-diaminopyrimidine, EINECS 237-339-0, NSC 14348, NSC-14348, UNII-IL00Z9WFM8, AI3-52093, DTXSID40160233, 4,5-Pyrimidinediamine (9CI), RefChem:96432, DTXCID1082724, Pyrimidine, 4,5-diamino-(8CI), 237-339-0, PPAULTVPKLVLII-UHFFFAOYSA-N, Pyrimidine-4,5-diamine, MFCD00006113, NSC14348, Pyrimidine,5-diamino-, 4,5 diamino pyrimidine, 4,5-diamino-pyrimidine, SCHEMBL311862, 4,5-Diaminopyrimidine, 95%, SCHEMBL1884792, SCHEMBL24861548, STL488871, AKOS001444906, AB00594, CS-W016626, AS-19773, SY020178, DB-010274, D3858, NS00024465, ST50769701, EN300-110278, 4,5-Diaminopyrimidine, purum, >=95.0% (NT), AE-842/32231042, F049440, Q4637057, Z316094270
Theoretical properties:
molecular_formula: C4H6N4
molecular_weight: 110.12 g/mol
exact_mass: 110.059246208 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 8
topological_polar_surface_area: 77.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 4,5-Diaminopyrimidine is a diaminopyrimidine.
Compound: 60676-80-4
SMILES: O=[N+]([O-])c1cc2C(=NC(C(=O)O)C(Nc2cc1)=O)c3ccccc3
InChIKey: JPEUYYKTUFRADV-UHFFFAOYSA-N
Synonyms: 60676-80-4, Nitrazepate, 2,3-Dihydro-7-nitro-2-oxo-5-phenyl-1H-1,4-benzodiazepine-3-carboxylic acid, 7-nitro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylic acid, EINECS 262-372-2, UNII-1HPA15G63C, CHEMBL2110637, SCHEMBL11833501, SCHEMBL29588849, DTXSID90863560, JPEUYYKTUFRADV-UHFFFAOYSA-N, 7-nitro-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylic acid, DB-313045, NS00055649
Theoretical properties:
molecular_formula: C16H11N3O5
molecular_weight: 325.27 g/mol
exact_mass: 325.06987046 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 2
heavy_atom_count: 24
topological_polar_surface_area: 125 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: NITRAZEPATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Substituted tryptamines, or simply tryptamines, also known as serotonin analogues (i.e., 5-hydroxytryptamine analogues), are organic compounds which may be thought of as being derived from tryptamine itself. The molecular structures of all tryptamines contain an indole ring system, joined to an amino (NH2) group via an ethyl (−CH2–CH2−) sidechain. In substituted tryptamines, the indole ring, sidechain, and/or amino group are modified by substituting another group for one of the hydrogen (H) atoms.
Well-known tryptamines include serotonin, an important neurotransmitter, and melatonin, a hormone involved in regulating the sleep-wake cycle. Tryptamine alkaloids are found in fungi, plants and animals; and sometimes used by humans for the neurological or psychotropic effects of the substance. Prominent examples of tryptamine alkaloids include psilocybin (from "psilocybin mushrooms") and DMT. In South America, dimethyltryptamine is obtained from numerous plant sources, like chacruna, and it is often used in ayahuasca brews. Many synthetic tryptamines have also been made, including the migraine drug sumatriptan, and psychedelic drugs. A 2022 study has found the variety of tryptamines present in wild mushrooms may affect the therapeutic impact.
The tryptamine structure, in particular its indole ring, may be part of the structure of some more complex compounds, for example cyclized tryptamines like LSD, ibogaine, harmaline, mitragynine and yohimbine. A thorough investigation of dozens of tryptamine compounds was published by Alexander Shulgin and Ann Shulgin in 1997 under the title TiHKAL (Tryptamines I Have Known and Loved).
Compound: Zomebazam
SMILES: O=C1N(c2ccccc2)c3c(n(C)nc3C)N(C(C1)=O)C
InChIKey: BFWACMHTIVUWJS-UHFFFAOYSA-N
Synonyms: Zomebazam, Zomebazam [INN], 78466-70-3, G563Y6G60K, 4,8-Dihydro-1,3,8-trimethyl-4-phenylpyrazolo(3,4-b)(1,4)diazepine-5,7(1H,6H)dione, UNII-G563Y6G60K, 1,3,8-trimethyl-4-phenylpyrazolo[3,4-b][1,4]diazepine-5,7-dione, SCHEMBL1004478, CHEMBL2107596, DTXSID60868481, NS00120375, Q8073803, 1,3,8-trimethyl-4-phenyl-4,8-dihydropyrazolo[3,4-b][1,4]diazepine-5,7(1H,6H)-dione
Theoretical properties:
molecular_formula: C15H16N4O2
molecular_weight: 284.31 g/mol
exact_mass: 284.12732577 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 21
topological_polar_surface_area: 58.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ZOMEBAZAM is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Zomebazam produced by Hoechst is a pyrazolodiazepinone derivative drug with anxiolytic properties. It is structurally related to  razobazam and zometapine.
Compound: SCHEMBL6834012
SMILES: O=c1oc2c(ccc(c2)NC(=O)C(NC(=O)C(NC(=O)OCC3c4c(cccc4)-c5c3cccc5)CC6CCCCC6)CCCCN)c(c1)C
InChIKey: IKNOZZKXIDSTRN-UHFFFAOYSA-N
Synonyms: SCHEMBL6834012, NCGC00167727-01
Theoretical properties:
molecular_formula: C40H46N4O6
molecular_weight: 678.8 g/mol
exact_mass: 678.34173520 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 14
heavy_atom_count: 50
topological_polar_surface_area: 149 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: SCHEMBL17419467
SMILES: O=C1C=C2C(=C3C(C4C(C(O)(CC)CC4)(C)CC3)CC2)CC1
InChIKey: JSMWPTHXKQWKBV-UHFFFAOYSA-N
Synonyms: SCHEMBL17419467
Theoretical properties:
molecular_formula: C20H28O2
molecular_weight: 300.4 g/mol
exact_mass: 300.208930132 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 22
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Androisoxazole
SMILES: o1nc2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(Cc2c1)C)CC[C@]5([C@H]4CC[C@@]5(O)C)C
InChIKey: NSYTUNFHWYMMHU-IYRCEVNGSA-N
Synonyms: Androisoxazole, Androxan, Neo-ponden, 360-66-7, Androisossazolo [Italian], Androisossazolo, UNII-6WRG30P3CG, 6WRG30P3CG, 17-Methylandrostano(3,2-c)isoxazol-17-ol, 17-Methyl-5alpha-androstano(3,2-c)isoxazol-17beta-ol, ANDROISOXAZOLE [MI], 17-alpha-Methylandrostan(3,2-c)isoxazol-17-beta-ol, 17-beta-Hydroxy-17-alpha-methylandrostano(3,2-c)isoxazole, 17-beta-Idrossi-17-alpha-metilandrostan(3,2-c)isossazolo [Italian], 17-beta-Idrossi-17-alpha-metilandrostan(3,2-c)isossazolo, 5-alpha-ANDROSTANO(3,2-c)ISOXAZOL-17-beta-OL, 17-METHYL-, 17.BETA.-HYDROXY-17.ALPHA.-METHYLANDROSTANO(3,2-C)ISOXAZOLE, (5.ALPHA.,17.BETA.)-17-METHYLANDROSTANO(3,2-C)ISOXAZOL-17-OL, RefChem:112612, 17-.alpha.-Methylandrostan(3,2-c)isoxazol-17-.beta.-ol, 17-.beta.-Idrossi-17-.alpha.-metilandrostan(3,2-c)isossazolo, 17-.beta.-Hydroxy-17-.alpha.-methylandrostano(3,2-c)isoxazole, 5-.alpha.-Androstano(3,2-c)isoxazol-17-.beta.-ol, 17-methyl-, Androstano[3,2-c]isoxazol-17-ol, 17-methyl-, (5.alpha.,17.beta.)-, 1,10a,12a-Trimethyl-2,3,3a,3b,4,5,5a,6,10,10a,10b,11,12,12a-tetradecahydro-1H-8-oxa-7-aza-dicyclopenta(a,H)phenanthren-1-ol, 1,10a,12a-Trimethyl-2,3,3a,3b,4,5,5a,6,10,10a,10b,11,12,12a-tetradecahydro-1H-8-oxa-7-aza-dicyclopenta[a,H]phenanthren-1-ol, (5ALPHA,17BETA)-17-METHYLANDROSTANO(3,2-C)ISOXAZOL-17-OL, 17BETA-HYDROXY-17ALPHA-METHYLANDROSTANO(3,2-C)ISOXAZOLE, Androstano(3,2-c)isoxazol-17-ol, 17-methyl-, (5alpha,17beta)-, NSYTUNFHWYMMHU-UHFFFAOYSA-N, SCHEMBL145991, DTXSID40957423, CHEBI:135407, (1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-6-oxa-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-dien-17-ol, FA150909, Q4759465, (1S,3aS,3bR,5aS,10aS,10bS,12aS)-1,10a,12a-trimethyl-2,3,3a,3b,4,5,5a,6,10,10a,10b,11,12,12a-tetradecahydro-1H-cyclopenta[7,8]phenanthro[2,3-c][1,2]oxazol-1-ol
Theoretical properties:
molecular_formula: C21H31NO2
molecular_weight: 329.5 g/mol
exact_mass: 329.235479232 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 24
topological_polar_surface_area: 46.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Androisoxazole is a steroid. It derives from a hydride of an estrane.
wikipedia: Androisoxazole (brand names Androxan, Neo-Ponden, Neo-Pondus), also known as 17α-methyl-5α-androstano[3,2-c]isoxazol-17β-ol, is an orally active anabolic-androgenic steroid (AAS) and a 17α-alkylated derivative of dihydrotestosterone (DHT) that is marketed in Spain and Italy. It is closely related to stanozolol, differing only in having an isoxazole instead of pyrazole ring fused to the A ring, and is also related to furazabol, prostanozol, and danazol.
Compound: Scutellarein
SMILES: O=c1c2c(O)c(O)c(O)cc2oc(c1)-c3ccc(O)cc3
InChIKey: JVXZRQGOGOXCEC-UHFFFAOYSA-N
Synonyms: Scutellarein, 529-53-3, 6-Hydroxyapigenin, 5,6,7,4'-Tetrahydroxyflavone, 5,6,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, 5,6,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one, 4',5,6,7-tetrahydroxyflavone, 4',5,6,7-Tetrahydroxyflavanone, P460GTI853, CHEBI:9062, DTXSID40200946, 6-hydroxy-apigenin, RefChem:931509, DTXCID70123437, 5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one, SCUTELLARTLN, MFCD00017692, Scutellarein (>90%), 4H-1-Benzopyran-4-one, 5,6,7-trihydroxy-2-(4-hydroxyphenyl)-, 6-Hydroxyapigenin;4',5,6,7-Tetrahydroxyflavone, Scutellartln?, UNII-P460GTI853, Scutellarein (Standard), SCUTELLAREIN [MI], CHEMBL55415, SCHEMBL142093, SCUTELLAREIN [WHO-DD], orb1304329, orb3140826, SCHEMBL29692708, BDBM23411, GTPL12463, HY-N0752R, Scutellarein, >=98% (HPLC), HY-N0752, 6-HYDROXYPELARGIDENON-1465, LMPK12111160, s9120, AKOS015960467, CCG-267330, CS-5596, EBC-459048, FS32912, NCGC00482644-02, AC-11200, AC-34252, AS-19541, DB-050265, C3507, NS00116303, ST50331621, 4',5,6,7-Tetrahydroxyflavone,6-hydroxyapigenin, EN300-23012033, Q2058351
Theoretical properties:
molecular_formula: C15H10O6
molecular_weight: 286.24 g/mol
exact_mass: 286.04773803 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 1
heavy_atom_count: 21
topological_polar_surface_area: 107 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Scutellarein is flavone substituted with hydroxy groups at C-4', -5, -6 and -7. It has a role as a metabolite. It is functionally related to an apigenin. It is a conjugate acid of a scutellarein(1-).
chebi: Flavone substituted with hydroxy groups at C-4', -5, -6 and -7.
chembl: SCUTELLAREIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Scutellarein is a flavone that can be found in Scutellaria lateriflora and other members of the genus Scutellaria, as well as the fern Asplenium belangeri.