JAZL/ChemGist-CHON huggingface dataset:
Compound: 52304-36-6
SMILES: O=C(OCC)CCN(C(=O)C)CCCC
InChIKey: VZRKEAFHFMSHCD-UHFFFAOYSA-N
Synonyms: 52304-36-6, Ethyl butylacetylaminopropionate, ethyl 3-(N-butylacetamido)propanoate, Quwenzhi, Ethyl 3-(N-butylacetamido)propionate, Ethyl N-acetyl-N-butyl-beta-alaninate, MFCD00214076, ethyl 3-[acetyl(butyl)amino]propanoate, 65GQA237EH, DTXSID9035753, Ethyl-3-(N-n-butyl-N-acetyl)aminopropionate, N-Acetyl-N-butyl-.beta.-alanine ethyl ester, Ethyl butylacetylaminopropionate (JAN), N-Acetyl-N-butyl-beta-alanine ethyl ester, IR3535, BAAPE, ETHYL BUTYLACETYLAMINOPROPIONATE [JAN], Merck 3535, IR 3535, UNII-65GQA237EH, EINECS 257-835-0, EUS 26-15, IR-3535, N-Acetyl-N-butyl-beta-alanine, ethyl ester, AI 3-70763, SCHEMBL16475, 3-(N-butyl-N-acetyl)-aminopropionic acid ethyl ester, 3-[N-n-Butyl-N-acetyl]aminopropionic acid-ethyl ester, Nb[n-N-butyl-N-acetyl]aminopropionic acid ethyl ester, orb1696935, orb3025446, INSECT REPELLENT 3535, CHEMBL2230259, DTXCID7015753, CHEBI:81991, HSDB 8318, VZRKEAFHFMSHCD-UHFFFAOYSA-N, Tox21_301772, AKOS015914988, Insect repellent M 3535 (Standard), DS-3340, MSK000584-100M, MSK000584-1000M, NCGC00255638-01, Ethyl butylacetylaminopropionate [WHO-DD], FN149896, CAS-52304-36-6, CS-0152121, ETHYL BUTYLACETYLAMINOPROPIONATE [MI], ETHYL-3-(N-BUTYLACETAMIDO)PROPIONATE, NS00008005, beta-alanine, N-acetyl-N-butyl-, ethyl ester, C18830, D11818, D97457, IR3535 (Ethyl 3-(N-utylacetamido)propanoate), F519507, Q5973365, Ethyl butylacetylaminopropionate Solution in Methanol, 100ug/mL, Ethyl butylacetylaminopropionate Solution in Methanol, 1000ug/mL, Ethyl butylacetylaminopropionate, PESTANAL(R), analytical standard, Ethyl N-acetyl-N-butyl-beta-alaninate;beta-Alanine, N-acetyl-N-butyl-, ethyl ester
Theoretical properties:
molecular_formula: C11H21NO3
molecular_weight: 215.29 g/mol
exact_mass: 215.15214353 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 8
heavy_atom_count: 15
topological_polar_surface_area: 46.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless to slightly yellowish liquid
color: Colorless to slightly yellowish liquid
odor: Almost odorless
boiling_point: BP: 108-110 °C at 0.2 mm Hg; 126-127 °C at 0.5 mm Hg
melting_point: Less than -20 °C
solubility: In water, 7.0X10+4 mg/L at 20 °C
vapor_pressure: 0.15 Pa /1.1X10-3 mm Hg/ at 20 °C
Descriptions:
pubchem: Ethyl 3-(N-butylacetamido)propionate is a tertiary carboxamide, a member of acetamides and an ethyl ester.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Ethyl butylacetylaminopropionate is an insect repellent whose trade name is IR3535 and was developed and commercialized by Merck KGaA (Germany). It is a colorless and odorless oil with a good skin feel in final products, and it is biodegradable.
Unlike icaridin, IR3535 can dissolve some plastics and synthetic fabrics, except polyethylene and polypropylene.
Compound: formic anhydride
SMILES: O=COC=O
InChIKey: VGGRCVDNFAQIKO-UHFFFAOYSA-N
Synonyms: formic anhydride, formyl formate, Formic acid, anhydride, 1558-67-4, DG7TRR6KVW, CHEBI:36657, DTXSID10429526, RefChem:141248, DTXCID00380359, formic acid anhydride, UNII-DG7TRR6KVW, Formic acid, anhydride (9CI), SCHEMBL6244, SCHEMBL235127, SCHEMBL384339, VGGRCVDNFAQIKO-UHFFFAOYSA-N, Q5470178
Theoretical properties:
molecular_formula: C2H2O3
molecular_weight: 74.04 g/mol
exact_mass: 74.000393922 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 5
topological_polar_surface_area: 43.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Formic anhydride is an acyclic carboxylic anhydride.
wikipedia: Formic anhydride, also called methanoic anhydride, is an organic compound with the chemical formula  C2H2O3 and a structural formula of (H(C=O)−)2O.  It can be viewed as the anhydride of formic acid (HCOOH).
Compound: 7-Methyl-alpha-ethyltryptamine
SMILES: [nH]1c2c(cccc2c(c1)CC(N)CC)C
InChIKey: NBLFITFQOPGXLS-UHFFFAOYSA-N
Synonyms: 7-Methyl-alpha-ethyltryptamine, 13712-80-6, 1-(7-methyl-1H-indol-3-yl)butan-2-amine, 7-Me-alphaet, 7H5EU45L83, UNII-7H5EU45L83, 1H-Indole-3-ethanamine, alpha-ethyl-7-methyl-, 7-ME-.ALPHA.ET, SCHEMBL26617451, DTXSID60726754, 7-METHYL-.ALPHA.-ETHYLTRYPTAMINE, EN300-359771, 1H-INDOLE-3-ETHANAMINE, .ALPHA.-ETHYL-7-METHYL-
Theoretical properties:
molecular_formula: C13H18N2
molecular_weight: 202.30 g/mol
exact_mass: 202.146998583 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 3
heavy_atom_count: 15
topological_polar_surface_area: 41.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 7-Methyl-α-ethyltryptamine (7-Me-αET) is a tryptamine derivative related to α-ethyltryptamine (αET). It was discovered by a team at Upjohn in the early 1960s.  It has similar pharmacological effects to αET, but is both 3-4 times more potent as a serotonin releasing agent, and 10 times more potent as a monoamine oxidase inhibitor, making it potentially hazardous as this pharmacological profile is shared with drugs such as PMA and 4-MTA, which are known to be dangerous in humans when used at high doses.
Compound: Benzobarbital
SMILES: O=C1N(C(=O)C(c2ccccc2)(CC)C(N1)=O)C(=O)c3ccccc3
InChIKey: QMOWPJIFTHVQMB-UHFFFAOYSA-N
Synonyms: Benzobarbital, 744-80-9, Benzonal, Benzoylluminal, Benzonalum, Benzobarbitalum, 1-Benzoyl-5-ethyl-5-phenylbarbituric acid, YNJ78BD0AH, DTXSID1046138, 5-Ethyl-1-benzoyl-5-phenylbarbituric acid, DTXCID9026138, RefChem:118260, Benzoylphenobarbital, Benzoyluminal, Benzobarbital [INN], 1-benzoyl-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione, 2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-benzoyl-5-ethyl-5-phenyl-, BARBITURIC ACID, 1-BENZOYL-5-ETHYL-5-PHENYL-, 1-Benzoyl-5-ethyl-5-phenyl-2,4,6-trioxohexahydropyrimidine, NCGC00160414-01, Benzobarbitalum [INN-Latin], UNII-YNJ78BD0AH, BRN 0627140, Oprea1_179037, 5-24-09-00293 (Beilstein Handbook Reference), BENZOBARBITAL [MART.], BENZOBARBITAL [WHO-DD], orb2815068, SCHEMBL2109448, CHEMBL1338506, SCHEMBL27725863, QMOWPJIFTHVQMB-UHFFFAOYSA-N, 1-benzoyl-5-ethyl-5-phenyl-hexahydropyrimidine-2,4,6-trione, Tox21_111797, MFCD00806921, STL301913, AKOS015896461, AC-19990, AS-14647, CAS-744-80-9, NS00010565, E79243, SR-01000212063, Q4083796, SR-01000212063-1, 5-ethyl-5-phenyl-1-(phenylcarbonyl)pyrimidine-2,4,6(1H,3H,5H)-trione
Theoretical properties:
molecular_formula: C19H16N2O4
molecular_weight: 336.3 g/mol
exact_mass: 336.11100700 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 25
topological_polar_surface_area: 83.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: BENZOBARBITAL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Benzobarbital (Benzonal) is a barbiturate derivative. It has anticonvulsant effects and has been used for the treatment of epilepsy.
It has similar liver enzyme inducing effects to the closely related drug phenobarbital, which may be exploited in some clinical applications.
Compound: Carbubarb
SMILES: O=C1NC(=O)C(CCOC(=O)N)(CCCC)C(N1)=O
InChIKey: ZWGPHQZXAPWKOV-UHFFFAOYSA-N
Synonyms: Carbubarb, Carbubarbital, Tylemalum, Carbubarbe, Carbubarbo, 960-05-4, Carbubarbum, SIW4YR11ST, DTXSID70242076, RefChem:1072360, DTXCID70164567, 5-(2-((Aminocarbonyl)oxy)ethyl)-5-butyl-2,4,6(1H,3H,5H)-pyrimidinetrione, Carbubarb [INN], 2-(5-butyl-2,4,6-trioxo-1,3-diazinan-5-yl)ethyl carbamate, Nogexan, Carbubarbe [INN-French], Carbubarbum [INN-Latin], Carbubarbo [INN-Spanish], 5-Butyl-5-carbamoyloxyethylbarbituric acid, UNII-SIW4YR11ST, BRN 0760177, 5-Butyl-5-(2-carbamoyloxyethyl)barbitursaeure, 5-Butyl-5-(2-hydroxyethyl)barbitursaeure carbamat, 5-(beta-Hydroxyethyl)-5-butylmalonylurea carbamate, 5-Butyl-5-(2-hydroxyethyl)barbituric acid carbamate, CARBUBARB [MI], Carbamic acid ester with 5-(beta-hydroxyethyl)-5-butylmalonylurea, Carbamic acid ester with 5-butyl-5-(2-hydroxyethyl)barbituric acid, 5-(2-((Aminocarbonyl)oxy)ethyl)-5-butyl-2,4,5(1H,3H,5H)-pyrimidinetrione, 5-Butyl-5-(2-carbamoyloxyethyl)barbituric acid, 5-25-03-00285 (Beilstein Handbook Reference), SCHEMBL1643699, CHEMBL2104020, CHEBI:135116, BARBITURIC ACID, 5-BUTYL-5-(2-HYDROXYETHYL)-, CARBAMATE, ZINC02040108, 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-((aminocarbonyl)oxy)ethyl)-5-butyl-, NS00127373, Q5038098
Theoretical properties:
molecular_formula: C11H17N3O5
molecular_weight: 271.27 g/mol
exact_mass: 271.11682065 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 7
heavy_atom_count: 19
topological_polar_surface_area: 128 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Carbubarb is a member of barbiturates.
chembl: CARBUBARB is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Carbubarb (carbubarbital, trade name Nogexan) is a carbamate-substituted barbiturate derivative, which has sedative effects.
Compound: kekulene
SMILES: c12c3c4cc5ccc6c(c5c3)cc7c8c(cc9ccc%10cc%11c(c%12cc%13c(c1)c(cc2cc4)ccc%13cc%12cc%11)cc%10c9c8)ccc7c6
InChIKey: TYPKKLUFDMGLAC-UHFFFAOYSA-N
Synonyms: kekulene, 15123-47-4, ZJP7XZW8ZD, CHEBI:32987, DTXSID10420119, tridecacyclo[26.18.2.03,44.06,43.08,41.011,40.013,38.016,37.018,35.021,34.023,32.026,31.029,46]octatetraconta-1(46),2,4,6,8(41),9,11,13(38),14,16,18(35),19,21(34),22,24,26(31),27,29,32,36,39,42,44,47-tetracosaene, 15,23:16,22-Dimethenobenzo(1,2-a:5,4-a')dipentaphene, 15,23:16,22-Dimethenobenzo[1,2-a:5,4-a']dipentaphene, tridecacyclo(26.18.2.03,44.06,43.08,41.011,40.013,38.016,37.018,35.021,34.023,32.026,31.029,46)octatetraconta-1(46),2,4,6,8(41),9,11,13(38),14,16,18(35),19,21(34),22,24,26(31),27,29,32,36,39,42,44,47-tetracosaene, RefChem:1057525, DTXCID90370966, [12]kekulene, [12]Coronaphene, SCHEMBL29524896, C48H24, Q3119689, 22,16:23,15-Di(metheno)naphtho[2,3-a]tetrapheno[3,2-o]pentaphene
Theoretical properties:
molecular_formula: C48H24
molecular_weight: 600.7 g/mol
exact_mass: 600.187800766 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 48
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Kekulene is an ortho- and peri-fused polycyclic arene.
wikipedia: Kekulene is a polycyclic aromatic hydrocarbon which consists of 12 fused benzene rings arranged in a circle.  It is therefore classified as a [12]-circulene with the chemical formula C48H24. It was first synthesized in 1978, and was named in honor of August Kekulé, the discoverer of the structure of the benzene molecule.
Compound: 2-(5-ethoxy-2-methoxy-4-methylphenyl)ethanamine
SMILES: O(c1c(cc(OC)c(c1)CCN)C)CC
InChIKey: ZMQDQUPRBYFPSO-UHFFFAOYSA-N
Synonyms: 2-(5-ethoxy-2-methoxy-4-methylphenyl)ethanamine, 1354634-32-4, 2CD-5EtO, 8HT47SKY9C, SCHEMBL29400990, DTXSID701029521, 5-Ethoxy-2-methoxy-4-methylbenzeneethanamine, Benzeneethanamine, 5-ethoxy-2-methoxy-4-methyl-
Theoretical properties:
molecular_formula: C12H19NO2
molecular_weight: 209.28 g/mol
exact_mass: 209.141578849 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 15
topological_polar_surface_area: 44.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 2C-B, also known as 4-bromo-2,5-dimethoxyphenethylamine or by names such as Nexus or Erox, is a psychedelic drug of the phenethylamine and 2C families. The drug is used as a recreational drug and is usually taken orally. 2C-B produces hallucinogenic, mild stimulant, and mild entactogenic-like effects. Its hallucinogenic effects at typical doses are milder than those of other psychedelics like LSD or psilocybin.
The drug acts as a potent partial agonist of the serotonin 5-HT2 receptors, including of the serotonin 5-HT2A receptor. It produces psychedelic-like effects in animals. Numerous analogues and derivatives of 2C-B are known, such as DOB, 2C-B-FLY, and 25B-NBOMe among others.
2C-B was developed by Alexander Shulgin in 1974 and was described by him in the scientific literature in 1975. The drug also emerged as a novel recreational designer drug and MDMA (ecstasy) substitute in the mid-1980s. Subsequently, it became a controlled substance in the United States in the mid-1990s. 2C-B was one of the first 2C psychedelics to be described. It is the most popular and well-known of the 2C psychedelics and is one of the most widely used designer drugs.
Compound: TRIMETHYLACETONITRILE
SMILES: N#CC(C)(C)C
InChIKey: JAMNHZBIQDNHMM-UHFFFAOYSA-N
Synonyms: TRIMETHYLACETONITRILE, Pivalonitrile, 630-18-2, 2,2-Dimethylpropanenitrile, Propanenitrile, 2,2-dimethyl-, EINECS 211-133-0, 2,2-Dimethyl-propionitrile, AI3-33242, (CH3)3C-CN, DTXSID7060887, RefChem:174623, DTXCID8043608, 211-133-0, InChI=1/C5H9N/c1-5(2,3)4-6/h1-3H, JAMNHZBIQDNHMM-UHFFFAOYSA-N, tert-Butyl cyanide, 2,2-Dimethylpropionitrile, tert-Butylnitrile, 2-Cyano-2-methylpropane, Trimethyl acetonitrile, NSC 890, AQD7ZXJ3PR, MFCD00001847, NSC-890, 2,2-DIMETHYLPROPANENITRIL, Neopentanenitrile, NSC890, tert-Valeronitrile, t-BuCN, UNII-AQD7ZXJ3PR, Propanenitrile,2-dimethyl-, Trimethylacetonitrile, 98%, 2,2-dimethylpropane nitrile, SCHEMBL47739, SCHEMBL66166, 2,2,2-trimethyl acetonitrile, SCHEMBL5719204, SCHEMBL30616328, ALBB-031645, AKOS009145687, FP32327, LS-11506, CS-0017904, NS00035255, P0463, EN300-28910, Z-1020, F350843, Q7199624, F0001-1709, Z278179882, Pivalonitrile, tert-Butyl cyanide, tert-Butylnitrile, TRIMETHYLACETONITRILE, Propanenitrile, 2,2-dimethyl-, 2-Cyano-2-methylpropane, 2,2-Dimethylpropionitrile, 2,2-Dimethylpropanenitrile, 2,2-Dimethyl-propionitrile, T72001_ALDRICH, NSC890, NSC 890, EINECS 211-133-0, ZINC01587676, AI3-33242, TL8004362, InChI=1/C5H9N/c1-5(2,3)4-6/h1-3H, 630-18-2
Theoretical properties:
molecular_formula: C5H9N
molecular_weight: 83.13 g/mol
exact_mass: 83.073499291 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 23.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Pivalonitrile is a nitrile with the semi-structural formula (CH3)3CCN, abbreviated t-BuCN.  This aliphatic organic compound is a clear, colourless liquid that is used as a solvent and as a labile ligand in coordination chemistry. Pivalonitrile is isomeric with tert-butyl isocyanide but the two compounds do not exist in chemical equilibrium, unlike its silicon analog trimethylsilyl cyanide.
Compound: 6-Hydroxy Oxymorphone
SMILES: O1c2c(O)ccc3c2[C@@]45[C@@H]1C(O)CC[C@@]4(O)[C@H](N(C)CC5)C3
InChIKey: AABLHGPVOULICI-ZOFKVTQNSA-N
Synonyms: 6-Hydroxy Oxymorphone, 483981-19-7, (5a)-4,5-Epoxy-17-methylmorphinan-3,6,14-triol, 6-hydroxy-oxymorphone, CHEMBL1968360, SCHEMBL19290171, DTXSID301018770, NSC707489, AKOS030240649, FH24080, NSC-707489, NCI60_038188, 17-Methyl-5alpha-4,5-epoxymorphinan-3,6,14-triol
Theoretical properties:
molecular_formula: C17H21NO4
molecular_weight: 303.35 g/mol
exact_mass: 303.14705815 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 0
heavy_atom_count: 22
topological_polar_surface_area: 73.2 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: An opiate is an alkaloid substance derived from opium (or poppy straw). It differs from the similar term opioid in that the latter is used to designate all substances, both natural and synthetic, that bind to opioid receptors in the brain (including antagonists). Opiates are alkaloid compounds naturally found in the opium poppy plant Papaver somniferum.
The psychoactive compounds found in the opium plant include morphine, codeine, and thebaine. Opiates have long been used for a variety of medical conditions, with evidence of opiate trade and use for pain relief as early as the eighth century AD. Most opiates are considered drugs with moderate to high abuse potential and are listed on various "Substance-Control Schedules" under the Uniform Controlled Substances Act of the United States of America.   
In 2014, between 13 and 20 million people used opioids recreationally, representing 0.3% to 0.4% of the global population between the ages of 15 and 65. According to the CDC, from this population, there were 47,000 deaths,  with a total of 500,000 deaths from 2000 to 2014. In 2016, the World Health Organization reported that 27 million people suffer from opioid use disorder. They also reported that in 2015, 450,000 people died as a result of drug use, with between a third and a half of that number being attributed to opioids.
Compound: 3,4,5-Tri-O-galloylquinic acid
SMILES: O=C(O[C@@H]1[C@H](OC(=O)c2cc(O)c(O)c(c2)O)C[C@@](O)(C(=O)O)C[C@H]1OC(=O)c3cc(O)c(O)c(c3)O)c4cc(O)c(O)c(c4)O
InChIKey: PEOHIPMSHPWYAQ-LGFATHPOSA-N
Synonyms: 3,4,5-Tri-O-galloylquinic acid, Gal 3, 99745-62-7, CHEMBL310527, NSC692283, TGQA, 94414-04-7, (3r,5r)-1-hydroxy-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]cyclohexanecarboxylic acid, 3,5-tri-O-galloylquinic acid, SCHEMBL21176638, SCHEMBL21191607, DTXSID40912512, CHEBI:232370, 3,4,5-GQA, BDBM50469576, EBC-389461, NSC-692283, (1S,3R,4S,5R)-1-hydroxy-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid, (3R,5R)-1-Hydroxy-3,4,5-tris(3,4,5-trihydroxyphenylcarbonyloxy)cyclohexanecarboxylic acid, Q10859487, 1-hydroxy-3,4,5-tri(3,4,5-trihydroxyphenylcarbonyloxy)-1-cyclohexanecarboxylic acid, (1S,3R,4S,5R)-1-Hydroxy-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid, Benzoic acid, 3,4,5-trihydroxy-, (1R,2a,3R,5a)-5-carboxy-5-hydroxy-1,2,3-cyclohexanetriyl ester, rel-, Benzoic acid, 3,4,5-trihydroxy-, 5-carboxy-5-hydroxy-1,2,3-cyclohexanetriyl ester, (1alpha,3alpha,4alpha,5beta)-
Theoretical properties:
molecular_formula: C28H24O18
molecular_weight: 648.5 g/mol
exact_mass: 648.09626391 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 11
hydrogen_bond_acceptor_count: 18
rotatable_bond_count: 10
heavy_atom_count: 46
topological_polar_surface_area: 319 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3,4,5-tri-O-galloylquinic acid is a DNA polymerase inhibitor.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 3,4,5-Tri-O-galloylquinic acid is a hydrolysable tannin found in Lepidobotrys staudtii, in Guiera senegalensis or in the resurrection plant (Myrothamnus flabellifolius).
It is classified as a natural product with anti-HIV activity and a DNA polymerase inhibitor.
Compound: Myristamine oxide
SMILES: [O-][N+](CCCCCCCCCCCCCC)(C)C
InChIKey: ONHFWHCMZAJCFB-UHFFFAOYSA-N
Synonyms: Myristamine oxide, Tetradecyldimethylamine oxide, J086PM3RRT, AMMONYX MCO, INCROMINE OXIDE M, EMPIGEN OH25, BARLOX 14, CHEMOXIDE MO-PF SURFACTANT, Pre-dip Additive, HC-PRE, RefChem:57331, 222-059-3, 3332-27-2, 1-Tetradecanamine, N,N-dimethyl-, N-oxide, Myristyl Dimethylamine Oxide, N,N-dimethyltetradecan-1-amine oxide, Myristyldimethylamine oxide, N,N-Dimethyltetradecylamine N-oxide, N,N-Dimethylmyristylamine N-oxide, N,N-Dimethyl 1-tetradecanamine N-oxide, N,N-Dimethyl-1-tetradecanamine-N-oxide, Myristyl dimethyl amine oxide, N,N-Dimethyl-1-tetradecanamine N-oxide, UNII-J086PM3RRT, C16H35NO, EINECS 222-059-3, EC 222-059-3, SCHEMBL55872, CHEMBL1782221, DTXSID2029660, N,N-Dimethyltetradecylamine-N-oxide, MFCD00045674, N,N-dimethyl-N-tetradecyl amine oxide, HY-W250186, N,N-Dimethyltetradecan-1-amine N-oxide, FM157352, SY431687, Tetradecanamine, N,N-dimethyl-, N-oxide, CS-0256381, NS00001390, Q6948278, N,N-Dimethyltetradecylamine N-oxide, >=98.0% (NT), 1-Tetradecanamine, N,N-dimethyl-, N-oxide;N,N-Dimethyltetradecylamine N-oxide
Theoretical properties:
molecular_formula: C16H35NO
molecular_weight: 257.45 g/mol
exact_mass: 257.271864740 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 13
heavy_atom_count: 18
topological_polar_surface_area: 18.1 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: Myristamine oxide is an amine oxide based zwitterionic surfactant with a C14 (tetradecyl) alkyl tail. It is used as a foam stabilizer and hair conditioning agent in some shampoos and conditioners. Like other amine oxide based surfactants it is antimicrobial, being slightly more effective than lauryldimethylamine oxide against the common bacteria S. aureus and E. coli.
Compound: 4-Phenylfentanyl
SMILES: O=C(N(c1ccccc1)C2(c3ccccc3)CCN(CCc4ccccc4)CC2)CC
InChIKey: BXCJXJLHYMWMQU-UHFFFAOYSA-N
Synonyms: 4-Phenylfentanyl, L9P31JAO37, N-(1-phenethyl-4-phenyl-4-piperidyl)-N-phenyl-propanamide, 120448-97-7, DTXSID001018402, Propanamide, N-phenyl-N-(4-phenyl-1-(2-phenylethyl)-4-piperidinyl)-, N-phenyl-N-[4-phenyl-1-(2-phenylethyl)piperidin-4-yl]propanamide, N-Phenyl-N-(4-phenyl-1-(2-phenylethyl)-4-piperidinyl)propanamide, N-phenyl-N-(4-phenyl-1-(2-phenylethyl)piperidin-4-yl)propanamide, N-phenyl-N-[4-phenyl-1-(2-phenylethyl)-4-piperidinyl]propanamide, RefChem:1092065, DTXCID101476544, UNII-L9P31JAO37, CHEBI:234274, 4-Phenyl fentanyl, Epitope ID:2278427, CHEMBL312948, SCHEMBL6963035, N-(1-Phenethyl-4-phenyl-4-piperidinyl)-N-phenylpropanamide, DB09168, PD009132, NS00071789, Q4637190
Theoretical properties:
molecular_formula: C28H32N2O
molecular_weight: 412.6 g/mol
exact_mass: 412.251463648 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 7
heavy_atom_count: 31
topological_polar_surface_area: 23.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 4-phenylfentanyl is a monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N,4-diphenyl-1-(2-phenylethyl)piperidin-4-amine with propanoic acid. It is a fentanyl analogue. It has a role as an opioid analgesic and a mu-opioid receptor agonist. It is an anilide, a member of piperidines, a monocarboxylic acid amide and a tertiary amino compound.
chebi: A monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of <em>N</em>,4-diphenyl-1-(2-phenylethyl)piperidin-4-amine with propanoic acid. It is a fentanyl analogue.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 4-Phenylfentanyl is an opioid analgesic that is a derivative of fentanyl. It was developed during the course of research that ultimately resulted in super-potent opioid derivatives such as carfentanil, though it is a substantially less potent analogue. 4-Phenylfentanyl is around eight times the potency of fentanyl in analgesic tests on animals, but more complex 4-heteroaryl derivatives such as substituted thiophenes and thiazoles are more potent still, as they are closer bioisosteres to the 4-carbomethoxy group of carfentanil.
Side effects of fentanyl analogs are similar to those of fentanyl itself, which include itching, nausea and potentially serious respiratory depression, which can be life-threatening. Fentanyl analogs have killed hundreds of people throughout Europe and the former Soviet republics since the most recent resurgence in use began in Estonia in the early 2000s, and novel derivatives continue to appear.