JAZL/ChemGist-CHON huggingface dataset:
Compound: penbutolol
SMILES: O(c1c(cccc1)C2CCCC2)C[C@@H](O)CNC(C)(C)C
InChIKey: KQXKVJAGOJTNJS-HNNXBMFYSA-N
Synonyms: penbutolol, (-)-Penbutolol, 38363-40-5, Penbutololum, (2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol, CHEBI:7954, 78W62V43DY, DTXSID8023428, 2-Propanol, 1-(2-cyclopentylphenoxy)-3-((1,1-dimethylethyl)amino)-, tert-butyl[(2S)-3-(2-cyclopentylphenoxy)-2-hydroxypropyl]amine, penbutololo, tert-butyl((2S)-3-(2-cyclopentylphenoxy)-2-hydroxypropyl)amine, RefChem:859296, DTXCID903428, C07AA23, (s)-penbutolol, Betapressin, Penbutolol (INN), (-)-Isopenbutolol, l-Penbutolol, Levopenbutol, S(-)-Penbutolol, PENBUTOLOL [INN], Penbutolol [INN:BAN], Penbutololum [INN-Latin], HOE 893, Racemic Penbutolol, CCRIS 2855, EINECS 253-074-3, BRN 4484348, (S)-Penbutolol;(-)-Isopenbutolol, UNII-78W62V43DY, PENBUTOLOL [MI], GlyTouCan:G44078NL, PENBUTOLOL [VANDF], CHEMBL1290, PENBUTOLOL [WHO-DD], SCHEMBL41408, CHEMBL87418, GTPL7263, orb1708907, SCHEMBL30872868, MSK1612, 2-PROPANOL, 1-(2-CYCLOPENTYLPHENOXY)-3-((1,1-DIMETHYLETHYL)AMINO)-, (2S)-, KQXKVJAGOJTNJS-HNNXBMFYSA-N, (S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol, G44078NL, BDBM50470808, EBC-26484, PDSP1_000056, PDSP2_000056, 2-Propanol, 1-(2-cyclopentylphenoxy)-3-((1,1-dimethylethyl)amino)-, (S)-, AKOS040734176, DB01359, NCGC00247768-01, DA-66559, HY-116790, 5214B, CS-0066523, NS00098889, (S)-Penbutolol 100 microg/mL in Acetonitrile, C07416, D08074, AB01563096_01, EN300-18563032, Q944244, BRD-K55705469-065-01-0, (-)-1-TERT-BUTYLAMINO-2-HYDROXY-3-(2'-CYCLOPENTYLPHENOXY)PROPANE
Theoretical properties:
molecular_formula: C18H29NO2
molecular_weight: 291.4 g/mol
exact_mass: 291.219829168 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 7
heavy_atom_count: 21
topological_polar_surface_area: 41.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: 2.12e-02 g/L
Descriptions:
pubchem: Penbutolol is a member of ethanolamines.
chembl: PENBUTOLOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Penbutolol (brand names Levatol, Levatolol, Lobeta, Paginol, Hostabloc, Betapressin) is a medication in the class of beta blockers, used in the treatment of high blood pressure. Penbutolol is able to bind to both beta-1 adrenergic receptors and beta-2 adrenergic receptors (the two subtypes), thus making it a non-selective β blocker. Penbutolol is a sympathomimetic drug with properties allowing it to act as a partial agonist at β adrenergic receptors.
It was approved by the FDA in 1987 and was withdrawn from the US market by January 2015.
Compound: [(8S,9S,12S,13R,14S,16R)-13-Hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
SMILES: O=C1NC=2C(=O)C(=C(OC)C(C2)=O)C[C@H](C[C@H](OC)[C@H](O)[C@H](C=C([C@@H]([C@H](C=CC=C1C)OC)OC(=O)N)C)C)C
InChIKey: QTQAWLPCGQOSGP-UPLAMSTMSA-N
Synonyms: [(8S,9S,12S,13R,14S,16R)-13-Hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate, carbamic acid [(3R,5S,6R,7S,10S,11S)-6-hydroxy-5,11,21-trimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] ester, CBiol_001845, KBioGR_000413, KBioSS_000413, SCHEMBL16669998, KBio2_000413, KBio2_002981, KBio2_005549, KBio3_000785, KBio3_000786, Bio1_000131, Bio1_000620, Bio1_001109, Bio2_000367, Bio2_000847, [8S-(4E,6Z,8R*,9R*,10E,12R*,13S*,14R*,16S*)]-9-[(Aminocarbonyl)oxy]-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-4,6,10,18,21-pentaene-3,20,22-trione, SY074810, Q27163244
Theoretical properties:
molecular_formula: C29H40N2O9
molecular_weight: 560.6 g/mol
exact_mass: 560.27338086 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 5
heavy_atom_count: 40
topological_polar_surface_area: 163 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Geldanamycin is a 1,4-benzoquinone ansamycin antitumor antibiotic that inhibits the function of Hsp90 (Heat Shock Protein 90) by binding to the unusual ADP/ATP-binding pocket of the protein. HSP90 client proteins play important roles in the regulation of the cell cycle, cell growth, cell survival, apoptosis, angiogenesis and oncogenesis.

Geldanamycin induces the degradation of proteins that are mutated or overexpressed in tumor cells such as v-Src, Bcr-Abl, p53, and ERBB2. This effect is mediated via HSP90. Despite its potent antitumor potential, geldanamycin presents several major drawbacks as a drug candidate such as hepatotoxicity, further, Jilani et al.. reported that geldanamycin induces the apoptosis of erythrocytes under physiological concentrations. These side effects have led to the development of geldanamycin analogues, in particular analogues containing a derivatisation at the 17 position:
17-AAG
17-DMAG
Compound: 99393-62-1
SMILES: O=[N+]([O-])C12C3([N+](=O)[O-])C4([N+](=O)[O-])C5C3([N+](=O)[O-])C1([N+](=O)[O-])C5(C24[N+](=O)[O-])[N+](=O)[O-]
InChIKey: GUPWSTKEIMSQHI-UHFFFAOYSA-N
Synonyms: 99393-62-1, RefChem:1051894, 1,2,3,4,5,6,7-Heptanitropentacyclo(4.2.0.02,5.03,8.04,7)octane, HEPTANITROCUBANE, 1,2,3,4,5,6,7-heptanitrocubane, SCHEMBL4244494, DTXSID70471268, Q1069366
Theoretical properties:
molecular_formula: C8HN7O14
molecular_weight: 419.13 g/mol
exact_mass: 418.95814773 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 14
rotatable_bond_count: 0
heavy_atom_count: 29
topological_polar_surface_area: 321 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: This is a partial list of molecules that contain 8 carbon atoms.
Compound: GLYCYRRHIZOL A
SMILES: O1c2c(c(OC)c(CC=C(C)C)c(c2)O)-c3oc4c(c3C1)cc(CC=C(C)C)c(c4)O
InChIKey: CBPFOSMNDISZLV-UHFFFAOYSA-N
Synonyms: GLYCYRRHIZOL A, 877373-00-7, Loloz component glycyrrhizol A, 84L7S5MVN5, CHEBI:65976, 6H-Benzofuro(3,2-C)(1)benzopyran-3,9-diol, 1-methoxy-2,8-bis(3-methyl-2-buten-1-yl)-, 1-methoxy-2,8-bis(3-methylbut-2-enyl)-6H-[1]benzofuro[3,2-c]chromene-3,9-diol, 1-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-6H-[1]benzofuro[3,2-c]chromene-3,9-diol, 1-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-6H-(1)benzofuro(3,2-c)chromene-3,9-diol, 1-methoxy-2,8-bis(3-methylbut-2-enyl)-6H-(1)benzofuro(3,2-c)chromene-3,9-diol, RefChem:922388, UNII-84L7S5MVN5, Glycyrrhizol A component of loloz, Glycyrrhizol, 7,4'-dihydroxy-5-methoxy-6,5'-di(3,3-dimethylallyl)-pterocarpene, SCHEMBL955899, CHEMBL522282, SCHEMBL29851670, DTXSID50468358, Q5572791, 1-Methoxy-2,8-bis(3-methylbut-2-en-1-yl)-6H-[1]benzofuro[3,2-c][1]benzopyran-3,9-diol
Theoretical properties:
molecular_formula: C26H28O5
molecular_weight: 420.5 g/mol
exact_mass: 420.19367399 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 5
heavy_atom_count: 31
topological_polar_surface_area: 72.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Glycyrrhizol A is a member of the class of coumestans that is 3,4-didehydroterocarpan substituted by hydroxy groups at positions 7 and 4', a methoxy group at position 5 and prenyl groups at positions 6 and 5'. Isolated from the roots of Glycyrrhiza uralensis, it exhibits antibacterial activity. It has a role as an antibacterial agent and a plant metabolite. It is a polyphenol, an aromatic ether and a member of coumestans.
chebi: A member of the class of coumestans that is 3,4-didehydroterocarpan substituted by hydroxy groups at positions 7 and 4', a methoxy group at position 5 and prenyl groups at positions 6 and 5'. Isolated from the roots of <em>Glycyrrhiza uralensis</em>, it exhibits antibacterial activity.
chembl: GLYCYRRHIZOL A is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Glycyrrhizol A is a prenylated pterocarpan and an isoflavonoid derivative. It is a compound isolated from the root of the Chinese licorice plant (Glycyrrhiza uralensis).
It may has in vitro antibacterial properties. In one study, the strongest antibacterial activity was observed against Streptococcus mutans, an organism known to cause tooth decay in humans.
Compound: Octyl acetate
SMILES: O=C(OCCCCCCCC)C
InChIKey: YLYBTZIQSIBWLI-UHFFFAOYSA-N
Synonyms: Octyl acetate, 112-14-1, n-Octyl acetate, Acetic acid, octyl ester, Caprylyl acetate, Octyl ethanoate, n-Octanyl acetate, Octyl alcohol acetate, Octyl acetate, normal, FEMA No. 2806, X0FN2J413S, DTXSID8044202, NSC-67348, DTXCID6024202, CHEBI:87495, RefChem:167871, 203-939-6, Acetic acid octyl ester, 1-Octyl acetate, 1-Octanol acetate, Acetate C-8, n-Octyl ethanoate, Acetic acid n-octyl ester, MFCD00009562, octanol acetate, NSC 67348, Octyl acetate (natural), EINECS 203-939-6, BRN 1754554, octylacetate, UNII-X0FN2J413S, 1-acetoxyoctane, AI3-11269, Octyl acetate (van), Octyl acetate (Standard), Octyl acetate, >=99%, SCHEMBL1500, NCIOpen2_000238, OCTYL ACETATE [FCC], OCTYL ACETATE [FHFI], 4-02-00-00165 (Beilstein Handbook Reference), WLN: 8OV1, SCHEMBL297163, orb1301603, orb3139635, SCHEMBL1554506, SCHEMBL3015647, SCHEMBL4743702, CHEMBL2228456, FEMA 2806, HY-N0308R, Octyl acetate, analytical standard, HY-N0308, NSC67348, Tox21_302296, BBL027760, LMFA07010197, s2999, SBB060585, STL373498, Octyl acetate, >=98%, FCC, FG, AKOS015915408, EBC-157204, NCGC00255907-01, CAS-112-14-1, DA-56381, SY016018, VS-08590, A0042, CS-0008806, NS00013089, Octyl acetate, natural, >=98%, FCC, FG, ST51046738, E80795, F826826, Q2173897, Z762364710
Theoretical properties:
molecular_formula: C10H20O2
molecular_weight: 172.26 g/mol
exact_mass: 172.146329876 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 8
heavy_atom_count: 12
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 206.00 to 211.00 °C. @ 760.00 mm Hg
melting_point: -38.5 °C
density: 0.865-0.868
solubility: miscible with alcohol, most fixed oils, organic solvents;  insoluble in water
vapor_pressure: 0.4 [mmHg]
Descriptions:
pubchem: Octyl acetate is the acetate ester of octan-1-ol. It has a role as a plant metabolite. It is functionally related to an octan-1-ol.
chebi: The acetate ester of octan-1-ol.
chembl: OCTYL ACETATE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Octyl acetate, or octyl ethanoate, is an organic compound with the formula CH3(CH2)7O2CCH3.  It is classified as an ester that is formed from 1-octanol (octyl alcohol) and acetic acid. It is found in oranges, grapefruits, and other citrus products.
Octyl acetate can be synthesized by the Fischer esterification of 1-octanol and acetic acid:

CH3(CH2)7OH  +  CH3CO2H   →   CH3(CH2)7O2CCH3   +   H2O
Compound: 497-27-8
SMILES: o1[n+]([O-])ccn1
InChIKey: KCMCIQNPQUSQKQ-UHFFFAOYSA-N
Synonyms: 497-27-8, DTXSID80416009, RefChem:921950, DTXCID80366858, Furoxan, furoxanyl, 2-oxido-1,2,5-oxadiazol-2-ium, SCHEMBL88354, SCHEMBL2137998, CHEMBL5630192, 2-Oxo-1,2lambda~5~,5-oxadiazole, Q5509705, InChI=1/C2H2N2O2/c5-4-2-1-3-6-4/h1-2
Theoretical properties:
molecular_formula: C2H2N2O2
molecular_weight: 86.05 g/mol
exact_mass: 86.011627311 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 51.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a unknown type listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Adultery was a criminal offence under Chapter XX of the Indian Penal Code until it was quashed by the Supreme Court of India on 27 September 2018 as unconstitutional.  The law dated from 1860.
Under Section 497 of the Indian Penal Code, which was the section dealing with adultery, a man who had consensual sexual intercourse with the wife of another man without that husband's consent or connivance could have been punished for this offence with up to five years imprisonment, a fine or both. As such, the concept of adultery targeted the act of sexual intercourse occurring between a married woman and a man other than her husband, in which case the man would be guilty whereas the wife was exempt from punishment. When a married man had sexual intercourse with an unmarried woman, no party was punishable; while if a married man had sexual intercourse with a married woman other than his wife, the married man's crime was against the husband of that married woman, not against the man's own wife towards whom he had been unfaithful. Adultery was only prosecutable upon the complaint of the aggrieved husband (or in exceptional circumstances by a party whom the husband had entrusted with the care of his wife).
The Supreme Court called the law unconstitutional because it "treats a husband as the sole master." However it is still a sufficient ground for divorce as ruled by the Supreme Court.
Compound: 2-Undecanone
SMILES: O=C(CCCCCCCCC)C
InChIKey: KYWIYKKSMDLRDC-UHFFFAOYSA-N
Synonyms: 2-Undecanone, Undecan-2-one, Methyl nonyl ketone, 112-12-9, 2-Hendecanone, Rue ketone, METHYL N-NONYL KETONE, Ketone, methyl nonyl, Nonyl methyl ketone, MGK Dog and Cat Repellent, FEMA No. 3093, YV5DSO8CY9, DTXSID2021943, NSC-4028, DTXCID301943, CHEBI:17700, RefChem:89515, 203-937-5, UNDECANONE, 2-Oxoundecane, Methylnonylketone, MFCD00009583, Undecanone-(2), Methyl-n-nonylketone, Mgk dog & cat repellent, 53452-70-3, NSC4028, Caswell No. 573O, 2-Undecanone (natural), BioUD, HSDB 7431, NSC 4028, EINECS 203-937-5, UNII-YV5DSO8CY9, EPA Pesticide Chemical Code 044102, BRN 1749573, Luparone, Enodyl, AI3-03081, methyl n-nonylketone, MGK dog AMP MNK, 2-Undecanone, 99%, UNDECANONE, 2-, MOSTIQUE EGX 101, 2-UNDECANONE [FCC], 2-UNDECANONE [FHFI], 2-UNDECANONE [HSDB], SCHEMBL117635, SCHEMBL249443, orb1299294, orb3140099, SCHEMBL2693204, SCHEMBL7438877, SCHEMBL9355458, WLN: 9V1, Sodium Caprylate EP Impurity I, CHEMBL1236582, SCHEMBL10577793, SCHEMBL28179083, SCHEMBL28328881, FEMA 3093, METHYL NONYL KETONE [MI], 2-Undecanone, analytical standard, 2-Undecanone, natural, FCC, FG, Tox21_301385, BBL011441, EBC-47473, LMFA12000002, MSK014047, s3762, SBB060389, STL146552, 2-Undecanone, >=98%, FCC, FG, AKOS005720838, CCG-266363, CS-W017685, DB08688, FU05549, HY-W016969, MSK014047-1000B, NCGC00164003-01, NCGC00255160-01, CAS-112-12-9, DA-55405, VS-02950, DB-309480, NS00008362, ST51046579, U0006, 2-Undecanone Solution in Acetone, 1000ug/mL, C01875, EN300-170519, F17694, F791480, Q2024187, Z406376986
Theoretical properties:
molecular_formula: C11H22O
molecular_weight: 170.29 g/mol
exact_mass: 170.167065321 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 8
heavy_atom_count: 12
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Oily liquid
color: Oily liquid
odor: Strong odor
boiling_point: 231.5 °C
melting_point: 15 °C
density: 0.8260 to 0.8263 at 20 °C/4 °C
solubility: Insoluble in water. Soluble in ethanol, ether, acetone, benzene, carbon tetrachloride, chloroform.
flash_point: 192 °F (89 °C) (Closed cup)
vapor_pressure: 0.04 [mmHg]
Descriptions:
pubchem: Undecan-2-one is a dialkyl ketone with methyl and nonyl as the two alkyl groups. It has a role as a rodenticide and a plant metabolite. It is a dialkyl ketone and a methyl ketone.
chebi: A dialkyl ketone with methyl and nonyl as the two alkyl groups.
chembl: METHYL NONYL KETONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2-Undecanone, also known as methyl nonyl ketone and IBI-246, is an organic compound with the formula CH3C(O)C9H19. It is a colorless oil. 2-Undecanone is usually produced synthetically, but it can also be extracted from various plant sources, including from essential oil of rue. It is found naturally in bananas, cloves, ginger, guava, strawberries, wild-grown tomatoes, and the perennial leaf vegetable Houttuynia cordata.
SMILES: O=C1O[C@@H]([C@@H](OC)C=CC=C(C[C@H]([C@@H]([C@@H](C=C(C=C1OC)C)C)O)C)C)[C@H]([C@@H](O)[C@@H]([C@@]2(O[C@@H]([C@@H](C)[C@@H](C2)O)C(C)C)O)C)C
InChIKey: XDHNQDDQEHDUTM-OULGEOPXSA-N
Theoretical properties:
molecular_formula: C35H58O9
molecular_weight: 622.8 g/mol
exact_mass: 622.40808342 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 7
heavy_atom_count: 44
topological_polar_surface_area: 135 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: The most used of the bafilomycins, a family of toxic macrolide antibiotics derived from <em>Streptomyces griseus</em>.
Compound: BAFILOMYCINA1
SMILES: O=C1O[C@@H]([C@@H](OC)C=CC=C(C[C@@H]([C@@H]([C@@H](C=C(C=C1OC)C)C)O)C)C)[C@H]([C@@H](O)[C@@H]([C@@]2(O[C@@H]([C@@H](C)[C@@H](C2)O)C(C)C)O)C)C
InChIKey: XDHNQDDQEHDUTM-ZGOPVUMHSA-N
Synonyms: BAFILOMYCINA1, MFCD06795130, SCHEMBL29396438, SY078075, NS00073675, (7R,8S,9S,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-Dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
Theoretical properties:
molecular_formula: C35H58O9
molecular_weight: 622.8 g/mol
exact_mass: 622.40808342 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 7
heavy_atom_count: 44
topological_polar_surface_area: 135 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: The most used of the bafilomycins, a family of toxic macrolide antibiotics derived from <em>Streptomyces griseus</em>.
Compound: Isometheptene
SMILES: N(C(CCC=C(C)C)C)C
InChIKey: XVQUOJBERHHONY-UHFFFAOYSA-N
Synonyms: Isometheptene, 503-01-5, Octanil, Isonyl, Octin, 6-Methylamino-2-methylheptene, 5-Hepten-2-amine, N,6-dimethyl-, Isometepteno, Isometheptenum, Methyloctenylamine, methyl(6-methylhept-5-en-2-yl)amine, N,6-Dimethyl-5-hepten-2-amine, N,1,5-Trimethyl-4-hexenylamine, 2-Methyl-6-methylamino-2-heptene, 4-Hexenylamine, N,1,5-trimethyl-, Y7L24THH6T, DTXSID9023172, isometeptene, RefChem:149544, DTXCID403172, A03AX10, 207-959-6, Octinum, N,6-dimethylhept-5-en-2-amine, Octon, Methylisooctenylamine, Isonyl; Octanil; Octin; Octine; Octinum, Octine, Isometheptene [INN:BAN], Isometepteno [INN-Spanish], Isometheptenum [INN-Latin], EINECS 207-959-6, UNII-Y7L24THH6T, BRN 1742093, ISOMETHEPTENE [MI], EC 207-959-6, ISOMETHEPTENE [INN], ISOMETHEPTENE [MART.], SCHEMBL148619, ISOMETHEPTENE [WHO-DD], CHEMBL1697841, CHEBI:134765, 6-Methylamino-2-methyl-2-heptene, MSK11454, N,6-Dimethyl-5-hepten-2-amine #, EBC-26082, AKOS006275249, DB06706, AB00514747, NS00001229, EN300-6430800, SR-01000944473, Q1098951, SR-01000944473-1, BRD-A64743628-001-01-5
Theoretical properties:
molecular_formula: C9H19N
molecular_weight: 141.25 g/mol
exact_mass: 141.151749610 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 4
heavy_atom_count: 10
topological_polar_surface_area: 12 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Isometheptene is a secondary amino compound.
chembl: ISOMETHEPTENE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Isometheptene (usually as isometheptene mucate) is a sympathomimetic amine sometimes used in the treatment of migraines and tension headaches due to its vasoconstricting properties; that is, it causes constriction (narrowing) of blood vessels (arteries and veins).
SMILES: O=C(O)/C(=C/C=C(\[C@H](OC)C\C=C/C=C/CC/C=C/C[C@@H](/C=C/C(=C\C(=O)O)/CC(=O)O)C)/C)/C
InChIKey: SHCXABJSXUACKU-WUTQZGRKSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A tricarboxylic acid that is docosa-2,4,8,10,14,18,20-heptaenedioic acid substituted at positions 2 ,5 and 17 by methyl groups, at positions 6 by a methoxy group and at position 20 by a carboxymethyl group. It is produced by the bacterium <em>Burkholderia gladioli</em> and implicated in outbreaks of food-borne illness involving coconut and corn-based products in Indonesia and China.
SMILES: O=C(O)/C(=C/C=C(/C(OC)C/C=C/C=C/CC/C=C/CC(/C=C/C(=C/C(=O)O)/CC(=O)O)C)\C)/C
InChIKey: SHCXABJSXUACKU-IJGNKHHRSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A tricarboxylic acid anion resulting from the deprotonation of the three carboxy groups of bongkrekic acid; major species at pH 7.3.
Compound: Vinylbital
SMILES: O=C1NC(=O)C(C=C)(C(CCC)C)C(N1)=O
InChIKey: KGKJZEKQJQQOTD-UHFFFAOYSA-N
Synonyms: Vinylbital, Vinylbitone, Butylvinal, Speda, Vinylbitalum, 2430-49-1, Vinilbital, Optanox, Vinymal, JD-96, Butyvinyl, 3W58ITX06Q, 5-VINYL-5-(1-METHYLBUTYL)BARBITURIC ACID, 5-Ethenyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione, DTXSID50862938, 5-ethenyl-5-(pentan-2-yl)-1,3-diazinane-2,4,6-trione, 5-Ethenyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimid inetrione, RefChem:901944, DTXCID80811636, N05CA08, 219-395-8, Bykonox, Vinylbital, (+)-, KI0U0LRM1V, (-)-Vinylbital, Vinylbital, (-)-, 5-(1-Methylbutyl)-5-vinylbarbituric acid, UNII-KI0U0LRM1V, 3J2D3OVU7O, JD96, 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethenyl-5-(1-methylbutyl)-, Vinylbital (INN), Butyvinal, VINYLBITAL [INN], 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethenyl-5-(1-methylbutyl)-, (+)-, 5821-16-9, Barbituric acid, 5-(1-methylbutyl)-5-vinyl-, (-)-, 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethenyl-5-(1-methylbutyl)-, (-)-, 5767-33-9, Vinilbital [INN-Spanish], Vinylbitalum [INN-Latin], UNII-3W58ITX06Q, Vinylbital [INN:BAN:DCF], EINECS 219-395-8, 5-(1-Methylbutyl)-5-vinylbarbitursaeure, VINYLBITAL [MI], UNII-3J2D3OVU7O, Barbituric acid, 5-(1-methylbutyl)-5-vinyl-, VINYLBITAL [MART.], VINYLBITAL [WHO-DD], SCHEMBL156714, CHEMBL2105552, SCHEMBL29010259, CHEBI:134922, DB13770, 5-Vinyl-5-(1-methylbutyl)-barbitursaure, NS00047593, D07321, Q410157, 5-(1-Methylbutyl)-5-vinyl-2,4,6(1H,3H,5H)-pyrimidinetrione, (+)-5-ETHENYL-5-(1-METHYLBUTYL)-2,4,6(1H,3H,5H)-PYRIMIDINETRIONE, (-)-5-ETHENYL-5-(1-METHYLBUTYL)-2,4,6(1H,3H,5H)-PYRIMIDINETRIONE
Theoretical properties:
molecular_formula: C11H16N2O3
molecular_weight: 224.26 g/mol
exact_mass: 224.11609238 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 16
topological_polar_surface_area: 75.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Vinylbital is a member of barbiturates.
chembl: VINYLBITAL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Vinylbital, also known as butylvinal, is a sedative hypnotic drug which is a barbiturate derivative. It was developed by Aktiebolaget Pharmacia in the 1950s.