JAZL/ChemGist-CHON huggingface dataset:
Compound: PROPIONITRILE
SMILES: N#CCC
InChIKey: FVSKHRXBFJPNKK-UHFFFAOYSA-N
Synonyms: PROPIONITRILE, Propanenitrile, Ethyl cyanide, 107-12-0, Propiononitrile, Cyanoethane, Propionic nitrile, Propylnitrile, Ether cyanatus, Hydrocyanic ether, Propannitril, Ethylkyanid, RCRA waste number P101, n-Propanenitrile, E16N05FX3S, DTXSID1021879, NSC-7966, DTXCID401879, CHEBI:26307, RefChem:6168, 203-464-4, MFCD00001948, NSC 7966, EtCN, CH3CHCN, C2H5CN, Ethylkyanid [Czech], Propannitril [Czech], Propionitril, Propanenitrile-3,3,3-d3(9CI), CCRIS 4706, HSDB 117, EINECS 203-464-4, UN2404, RCRA waste no. P101, BRN 0773680, propanonitrile, proprionitrile, UNII-E16N05FX3S, AI3-08777, EINECS 268-599-3, Propionitrile, 99%, CH3CH2CN, PROPIONITRILE [MI], SCHEMBL2639, SCHEMBL8491, WLN: NC2, PROPIONITRILE [HSDB], SCHEMBL15485, 4-02-00-00728 (Beilstein Handbook Reference), CHEMBL15871, SCHEMBL1119119, SCHEMBL4685701, SCHEMBL16594932, NSC7966, Propionitrile, analytical standard, Tox21_201135, STL168048, AKOS000200375, UN 2404, NCGC00091259-01, NCGC00091259-02, NCGC00258687-01, Propionitrile, purum, >=99.0% (GC), CAS-107-12-0, Propionitrile 1000 microg/mL in Methanol, NS00020464, P0514, EN300-21609, InChI=1/C3H5N/c1-2-3-4/h2H2,1H, Propionitrile [UN2404]  [Flammable liquid], F094907, Q414458, F0001-0138
Theoretical properties:
molecular_formula: C3H5N
molecular_weight: 55.08 g/mol
exact_mass: 55.042199164 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 4
topological_polar_surface_area: 23.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
odor: Pleasant, sweetish, ethereal odor.
boiling_point: 207 °F at 760 mmHg (EPA, 1998)
melting_point: -133 °F (EPA, 1998)
density: 0.802 at 32 °F (EPA, 1998) - Less dense than water; will float
solubility: 50 to 100 mg/mL at 73 °F (NTP, 1992)
flash_point: 35.6 °F (EPA, 1998)
vapor_pressure: 40 mmHg at 71.6 °F (EPA, 1998)
Descriptions:
pubchem: Propionitrile is a nitrile that is acrylonitrile in which the carbon-carbon double bond has been reduced to a single bond. It has a role as a polar aprotic solvent. It is a volatile organic compound and an aliphatic nitrile.
chebi: A nitrile that is acrylonitrile in which the carbon-carbon double bond has been reduced to a single bond.
chembl: PROPIONITRILE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Propionitrile, also known as ethyl cyanide and propanenitrile, is an organic compound with the formula CH3CH2CN.  It is a simple aliphatic nitrile.  The compound is a colourless, water-soluble liquid.  It is used as a solvent and a precursor to other organic compounds.
Compound: ATL-444
SMILES: O[C@]1(C#Cc2nc(N)c3ncn(c3n2)CC#C)C[C@@H](CCC1)C
InChIKey: VEJLEEFUXFQSHP-SJKOYZFVSA-N
Synonyms: ATL-444, Y29E2DV2VU, 867054-13-5, 2-(2-(1(S)-Hydroxy-3(R)-methylcyclohexyl)ethynyl)-9-propargyladenine, (1S,3R)-1-(2-(6-Amino-9-(2-propyn-1-yl)-9H-purin-2-yl)ethynyl)-3-methylcyclohexanol, Cyclohexanol, 1-((6-amino-9-(2-propynyl)-9H-purin-2-yl)ethynyl)-3-methyl-, (1S,3R)-, Cyclohexanol, 1-(2-(6-amino-9-(2-propyn-1-yl)-9H-purin-2-yl)ethynyl)-3-methyl-, (1S,3R)-, RefChem:115432, UNII-Y29E2DV2VU, orb2802300, SCHEMBL3954122, DTXSID301030411, Q4654697
Theoretical properties:
molecular_formula: C17H19N5O
molecular_weight: 309.4 g/mol
exact_mass: 309.15896025 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 23
topological_polar_surface_area: 89.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: ATL-444 is a drug which acts as a potent and reasonably selective antagonist for the adenosine receptors A1 and A2A. It has been used to study the role of the adenosine receptor system in the reinforcing action of cocaine, as well as the development of some cancers.
Compound: METOLCARB
SMILES: O=C(Oc1cc(ccc1)C)NC
InChIKey: VOEYXMAFNDNNED-UHFFFAOYSA-N
Synonyms: METOLCARB, 1129-41-5, m-Tolyl methylcarbamate, Metacrate, Tsumacide, MTMC, m-Cresyl methylcarbamate, 3-Methylphenyl methylcarbamate, m-Tolyl N-methylcarbamate, Tsumaunka, 3-Methylphenyl N-methylcarbamate, 3-Tolyl methylcarbamate, 3-Tolyl N-methylcarbamate, m-Cresyl N-methylcarbamate, Metholcarb, Kumiai, m-Methylphenyl methylcarbamate, Carbamic acid, methyl-, 3-methylphenyl ester, Methylcarbamic acid m-tolyl ester, m-Cresyl ester of N-methylcarbamic acid, DRC 3341, Carbamic acid, methyl-, m-tolyl ester, m-Tolylester kyseliny methylkarbaminove, S 1065, 4N7OMZ879V, m-Tolylmethylcarbamate, CHEBI:38537, AI3-27694, NSC-91193, DTXSID8057938, 3-methylphenyl-N-methyl carbamate, Carbamic acid, methyl-, 3-tolyl ester, RefChem:818772, DTXCID6031706, 214-446-0, NSC 91193, (3-methylphenyl) N-methylcarbamate, Dicresyl N-methylcarbamate, MFCD00053076, Carbamic acid, N-methyl-, 3-methylphenyl ester, Metolcarb [BSI:ISO], Metholcarb [ISO-French], HSDB 6416, EINECS 214-446-0, RCRA waste no. P190, BRN 2045865, UNII-4N7OMZ879V, Tumacide, m-Tolylester kyseliny methylkarbaminove [Czech], METOLCARB [ISO], METOLCARB [HSDB], Maybridge3_000696, WLN: 1MVOR C1, NCIOpen2_001532, 4-06-00-02050 (Beilstein Handbook Reference), Carbamic acid, 3-tolyl ester, SCHEMBL118244, orb1705193, orb3025321, SCHEMBL8927626, CHEMBL2046816, SCHEMBL29413999, VOEYXMAFNDNNED-UHFFFAOYSA-, HMS1432P14, MSK20374, NSC91193, Metolcarb 10 Axg/mL in Cyclohexane, BDBM50004687, CCG-52777, AKOS006229276, Metolcarb 10 microg/mL in Cyclohexane, IDI1_012083, NCGC00160533-01, AS-16081, DB-041141, DB-228722, HY-131126, CS-0129027, NS00005439, Metolcarb, PESTANAL(R), analytical standard, C18747, Q6824213, SR-01000641987-1, InChI=1/C9H11NO2/c1-7-4-3-5-8(6-7)12-9(11)10-2/h3-6H,1-2H3,(H,10,11)
Theoretical properties:
molecular_formula: C9H11NO2
molecular_weight: 165.19 g/mol
exact_mass: 165.078978594 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 12
topological_polar_surface_area: 38.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless crystalline solid
color: Colorless crystalline solid
melting_point: 169 to 171 °F (EPA, 1998)
solubility: 2.6 g/l water at 30 °C
vapor_pressure: 1e-05 mmHg at 77 °F (EPA, 1998)
Descriptions:
pubchem: Metolcarb is a carbamate ester. It has a role as an acaricide, an agrochemical, a carbamate insecticide and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is functionally related to a m-cresol and a methylcarbamic acid.
chembl: METOLCARB is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Metolcarb (chemical formula: C9H11NO2) is a chemical compound used as an acaricide and an insecticide.
SMILES: [o+]1c(c(O[C@H]2O[C@H]([C@H](O)[C@H]([C@@H]2O)O)CO)cc3c1c(c(O)cc3O)C(c4c5OC(c6cc(O)c(O)cc6)C(O)Cc5c(O)cc4O)C)-c7cc(OC)c(O)c(c7)OC
InChIKey: OWEZHPRMUFSMFC-UVPXBKSUSA-O
Theoretical properties:
Physical properties:
Descriptions:
Compound: 1,3-Dioxan-2-one
SMILES: O=C1OCCCO1
InChIKey: YFHICDDUDORKJB-UHFFFAOYSA-N
Synonyms: 1,3-Dioxan-2-one, Trimethylene Carbonate, 2453-03-4, 1,3-Carbonyldioxypropane, m-Dioxan-2-one, Cyclic trimethylene carbonate, 1,3-Propanediol, cyclic carbonate, 4316AQ174Q, DTXSID20953766, RefChem:9354, DTXCID201018034, 423-980-5, 607-395-4, 31852-84-3, MFCD00010440, 2534-03-4, Poly (TMC), [1,3]dioxan-2-one, SCHEMBL29060, orb1987280, SCHEMBL3698345, SCHEMBL3705478, SCHEMBL6556330, UNII-4316AQ174Q, AKOS006282041, AB89903, FD62735, AS-10263, SY027101, DB-291064, DB-321826, CS-0155207, D3821, F20507, F692221, Q161506, InChI=1/C4H6O3/c5-4-6-2-1-3-7-4/h1-3H
Theoretical properties:
molecular_formula: C4H6O3
molecular_weight: 102.09 g/mol
exact_mass: 102.031694049 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 7
topological_polar_surface_area: 35.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Trimethylene carbonate, or 1,3-propylene carbonate, is a 6-membered cyclic carbonate ester. It is a colourless solid that upon heating or catalytic ring-opening converts to poly(trimethylene carbonate) (PTMC).  Such polymers are called aliphatic polycarbonates and are of interest for potential biomedical applications. An isomeric derivative is propylene carbonate, a colourless liquid that does not spontaneously polymerize.
Compound: 5-methyl-1,3-dioxolane-2,4-dione
SMILES: O=C1OC(=O)C(O1)C
InChIKey: JLXQJNCZXSYXAK-UHFFFAOYSA-N
Synonyms: 5-methyl-1,3-dioxolane-2,4-dione, 17578-13-1, Lactic acid O-carboxyanhydride, Anhydro-o-carboxylactic acid, G27CEX5CF8, SCHEMBL1926425, JLXQJNCZXSYXAK-UHFFFAOYSA-N, DTXSID401030440, SB47786, 1,3-Dioxolane-2,4-dione, 5-methyl-, H40414, Q6468990, Carbonic acid, ester with lactic acid, cyclic anhydride
Theoretical properties:
molecular_formula: C4H4O4
molecular_weight: 116.07 g/mol
exact_mass: 116.01095860 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 8
topological_polar_surface_area: 52.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Lactic acid O-carboxyanhydride (lac-OCA) is an organic compound. It is used as a monomer  equivalent to lactic acid or lactide in the preparation of poly(lactic acid). When this monomer undergoes ring-opening polymerization, one equivalent of carbon dioxide gas is released for every lactic acid unit incorporated into the polymer:

This compound is prepared by treatment of lactic acid or its salts with phosgene or one of its equivalents, e.g. diphosgene.
SMILES: Oc1c(ccc(c1)O)/C=C/c2cc(O)cc(c2)O
InChIKey: PDHAOJSHSJQANO-OWOJBTEDSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: OXYRESVERATROL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O1C(Oc2cc(O)cc(c2)/C=C/c3c(O)cc(OC4OC(C(O)C(C4O)O)CO)cc3)C(O)C(O)C(C1CO)O
InChIKey: HPSWAEGGWLOOKT-OWOJBTEDSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: Combretastatin B-1
SMILES: O(c1c(OC)cc(CCc2c(O)c(O)c(OC)cc2)cc1OC)C
InChIKey: ZSNYQENLWQYSRK-UHFFFAOYSA-N
Synonyms: Combretastatin B-1, Combretastatin B1, 109971-64-4, NK47TS5H6V, 3-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2-diol, 3-Methoxy-6-(2-(3,4,5-trimethoxyphenyl)ethyl)-1,2-benzenediol, DTXSID40149083, 3-methoxy-6-(2-(3,4,5-trimethoxyphenyl)ethyl)benzene-1,2-diol, RefChem:918949, DTXCID2071574, 1,2-Benzenediol, 3-methoxy-6-(2-(3,4,5-trimethoxyphenyl)ethyl)-, 1,2-Benzenediol, 3-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethyl]-, UNII-NK47TS5H6V, CHEMBL285152, SCHEMBL16915262, SCHEMBL30335125, 2',3'-dihydroxy-3,4,4',5-tetramethoxybibenzyl, Q5150957
Theoretical properties:
molecular_formula: C18H22O6
molecular_weight: 334.4 g/mol
exact_mass: 334.14163842 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 7
heavy_atom_count: 24
topological_polar_surface_area: 77.4 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: Combretastatin is a dihydrostilbenoid found in Combretum afrum.
Compound: Dihydroresveratrol
SMILES: Oc1cc(O)cc(c1)CCc2ccc(O)cc2
InChIKey: HITJFUSPLYBJPE-UHFFFAOYSA-N
Synonyms: Dihydroresveratrol, 58436-28-5, 5-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol, 3,4',5-Trihydroxybibenzyl, CBY43AY0TT, 1,3-Benzenediol, 5-(2-(4-hydroxyphenyl)ethyl)-, CHEBI:4582, DTXSID60973983, 5-(2-(4-HYDROXYPHENYL)ETHYL)BENZENE-1,3-DIOL, Dihydro-Resveratrol, RefChem:133924, DTXCID901401422, 611-651-0, 5-(4-hydroxyphenethyl)benzene-1,3-diol, MFCD25973128, alpha,beta-Dihydroresveratrol, CHEMBL111234, ButanaMide, 4-aMino-N-ethyl-, Monohydrochloride, 151363-17-6, a, b-Dihydroresveratrol, 3ftu, 5-[2-(4-Hydroxyphenyl)ethyl]-1,3-benzenediol; 3,4',5-Trihydroxybibenzyl; 3,5,4'-Trihydroxybibenzyl; 5-(p-Hydroxyphenethyl)-resorcinol;, RE2, DHRSV, UNII-CBY43AY0TT, 3,5,4'-trihydroxybibenzyl, 3,4'',5-trihydroxybibenzyl, SCHEMBL716856, orb1303679, GLXC-10968, HY-N3755, BDBM50085531, LMPK13090035, NSC723534, s6927, AKOS030555676, DB08466, EBC-615653, NSC-723534, 4-(2-(3,5-Dihydroxyphenyl)ethyl)phenol, AC-37502, BS-17153, DA-38145, SY232649, CS-0024161, NS00068421, alpha,beta-dihydro-3,40,5-trihydroxystilbene, A12666, 5-[2-(4-Hydroxy-phenyl)-ethyl]-benzene-1,3-diol, Q5276414
Theoretical properties:
molecular_formula: C14H14O3
molecular_weight: 230.26 g/mol
exact_mass: 230.094294304 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 17
topological_polar_surface_area: 60.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Dihydroresveratrol is a stilbenol that is 1,1'-ethane-1,2-diyldibenzene with hydroxy groups at positions 1, 3 and 4'. It has a role as a xenobiotic metabolite and a plant metabolite.
chebi: A stilbenol that is 1,1'-ethane-1,2-diyldibenzene with hydroxy groups at positions 1, 3 and 4'.
chembl: DIHYDRORESVERATROL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Dihydro-resveratrol is a dihydrostilbenoid found in wine. It is also a metabolite of trans-resveratrol formed in the intestine by the hydrogenation of the double bond by microflora. It is also a non-cannabinoid estrogenic compound found in cannabis.
Compound: isonotholaenic acid
SMILES: O=C(O)c1c(OC)cc(O)cc1CCc2ccc(OC)cc2
InChIKey: GAWSNXBLUNVZCK-UHFFFAOYSA-N
Synonyms: isonotholaenic acid, 4-hydroxy-2-methoxy-6-[2-(4-methoxyphenyl)ethyl]benzoic Acid, Isonotholaenate, 4-hydroxy-2-methoxy-6-(2-(4-methoxyphenyl)ethyl)benzoic acid, RefChem:149624, 150527-29-0, CHEMBL68178, SCHEMBL29603113, DTXSID601030446, Q6086154
Theoretical properties:
molecular_formula: C17H18O5
molecular_weight: 302.32 g/mol
exact_mass: 302.11542367 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 6
heavy_atom_count: 22
topological_polar_surface_area: 76 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ISONOTHOLAENIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Isonotholaenic acid is a dihydrostilbenoid first isolated from the Andean fern Argyrochosma nivea (formerly Notholaena nivea), and is also found in other species of that genus. Before its discovery and structure determination, it had been misidentified as notholaenic acid. Its derivatives have been suggested as possible antiplasmodial compounds. This compound shows an anti-chagasic activity.
Compound: Lunularic acid
SMILES: O=C(O)c1c(O)cccc1CCc2ccc(O)cc2
InChIKey: GFSQDOUEUWXRSL-UHFFFAOYSA-N
Synonyms: Lunularic acid, 23255-59-6, Benzoic acid, 2-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-, 2-Hydroxy-6-(2-(4-hydroxyphenyl)ethyl)benzoic acid, 2-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]benzoic acid, 9ZQ3FYV21C, Benzoic acid, 2-hydroxy-6-(2-(4-hydroxyphenyl)ethyl)-, DTXSID40177826, RefChem:154314, DTXCID00100317, 2-Hydroxy-6-(4-hydroxyphenethyl)benzoic acid, MFCD24368585, 2-(4-hydroxyphenethyl)-6-hydroxybenzoic acid, 6-(p-hydroxyphenethyl)salicylic acid, UNII-9ZQ3FYV21C, Lunularsaure, LUNULARIC ACID [MI], SCHEMBL574679, CHEBI:6567, CHEMBL240495, orb1696304, YAA25559, LMPK13090038, AKOS028108643, AS-69280, DB-293149, HY-124504, 2-Hydroxy-6-(4-hydroxyphenethyl)benzoicacid, A11126, Q6704485
Theoretical properties:
molecular_formula: C15H14O4
molecular_weight: 258.27 g/mol
exact_mass: 258.08920892 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 19
topological_polar_surface_area: 77.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Lunularic acid is a stilbenoid.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Lunularic acid is a dihydrostilbenoid found in the liverwort Lunularia cruciata and in the roots of Hydrangea macrophylla.
A lunularic acid decarboxylase has been detected from the liverwort Conocephalum conicum.
SMILES: [o+]1c(c(OC2OC(C(O)C(C2O)O)COC3OC(C(O)C(C3O)O)C)cc4c1cc(OC5OC(C(O)C(C5O)O)COC(=O)c6ccc(OC7OC(C(O)C(C7O)O)COC(=O)c8ccc(O)cc8)cc6)cc4O)-c9cc(O)c(O)c(c9)O
InChIKey: YODABPUZPVYDEF-UHFFFAOYSA-O
Theoretical properties:
molecular_formula: C53H59O30+
molecular_weight: 1176.0 g/mol
exact_mass: 1175.30911546 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 17
hydrogen_bond_acceptor_count: 29
rotatable_bond_count: 18
heavy_atom_count: 83
topological_polar_surface_area: 471 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: TRIBUTYLAMINE
SMILES: N(CCCC)(CCCC)CCCC
InChIKey: IMFACGCPASFAPR-UHFFFAOYSA-N
Synonyms: TRIBUTYLAMINE, Tri-n-butylamine, 102-82-9, N,N-dibutylbutan-1-amine, 1-Butanamine, N,N-dibutyl-, N,N-Dibutyl-1-butanamine, Tributilamina, Tris-n-butylamine, C3TZB2W0R7, DTXSID4026183, DTXCID406183, CHEBI:38905, Amine, tributyl, RefChem:190913, 203-058-7, Tris[N-butylamine], MFCD00009431, butane, 1-dibutylamino-, Amine, tributyl-, Tributilamina [Romanian], CAS-102-82-9, CCRIS 4879, HSDB 877, EINECS 203-058-7, UN2542, UNII-C3TZB2W0R7, BRN 1698872, tributylamin, tributyl amine, tributyl-amine, trin-butylamine, tri n-butylamin, tri-butyl amine, AI3-15424, tri-n-butyl amine, tri-n-butyl-amine, Tri(n-butyl)amine, tris(1-butyl)amine, N,N-dibutylbutanamine, Bu3N, NBu3, n-Bu3N, Tributylamine (NIST), SCHEMBL896, TRIBUTYLAMINE [MI], N(n-Bu)3, EC 203-058-7, TRIBUTYLAMINE [HSDB], Tributylamine, >=98.5%, N,N-Dibutyl-1-butanamine #, SCHEMBL129571, SCHEMBL291241, SCHEMBL3904839, SCHEMBL8528107, (n-C4H9)3N, CHEMBL1877658, SCHEMBL22157389, UYB80578, Tox21_200423, Tox21_300020, BBL011498, SBB059983, STL146610, Tributylamine [UN2542]  [Poison], AKOS005721142, UN 2542, NCGC00164374-01, NCGC00164374-02, NCGC00164374-03, NCGC00254008-01, NCGC00257977-01, BP-14182, BP-30098, VS-02963, NS00000551, ST45255429, EN300-19754, Tributylamine, puriss. plus, >=99.5% (GC), Tributylamine, puriss. p.a., >=99.0% (GC), F808358, Q905558, F0001-0072, InChI=1/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H
Theoretical properties:
molecular_formula: C12H27N
molecular_weight: 185.35 g/mol
exact_mass: 185.214349865 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 9
heavy_atom_count: 13
topological_polar_surface_area: 3.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Pale yellow liquid
color: Pale yellow liquid
odor: Odor of ammonia
boiling_point: 415 °F at 760 mmHg (NTP, 1992)
melting_point: -94 °F (NTP, 1992)
density: 0.7771 at 68 °F (NTP, 1992) - Less dense than water; will float
solubility: Slightly soluble (NTP, 1992)
flash_point: 185 °F (NTP, 1992)
vapor_pressure: 20 mmHg at 212 °F (NTP, 1992)
Descriptions:
pubchem: Tributylamine is a tertiary amine.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Tributylamine (TBA) is an organic compound with the molecular formula (C4H9)3N. It is a colorless liquid with an amine-like odor.
Compound: Epsiprantel
SMILES: O=C1N2C(c3c(cccc3)CCC2)CN(C1)C(=O)C4CCCCC4
InChIKey: LGUDKOQUWIHXOV-UHFFFAOYSA-N
Synonyms: Epsiprantel, 98123-83-2, Cestex, Epsiprantelum, 0C1SPQ0FSR, DTXSID3057858, BRL38705, BRL-38705, DTXCID0031392, Pyrazino[2,1-a][2]benzazepin-4(1H)-one, 2-(cyclohexylcarbonyl)-2,3,6,7,8,12b-hexahydro-, PYRAZINO(2,1-A)(2)BENZAZEPIN-4(1H)-ONE, 2-(CYCLOHEXYLCARBONYL)-2,3,6,7,8,12B-HEXAHYDRO-, RefChem:56626, Epsiprantel, (+)-, WUC74DW9SN, Epsiprantel, (-)-, UNII-WUC74DW9SN, BRL 38705, JU2X6K5BL3, 2-(cyclohexanecarbonyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one, Epsiprantel (INN), EPSIPRANTEL [INN], (+)-2-(Cyclohexylcarbonyl)-2,3,6,7,8,12b-hexahydropyrazino(2,1-a)(2)benzazepin-4(1H)-one, (+-)-2-(Cyclohexylcarbonyl)-2,3,6,7,8,12b-hexahydropyrazino(2,1-a)(2)benzazepin-4(1H)-one, 98123-66-1, BRL38705;BRL-38705;BRL 38705, Pyrazino(2,1-a)(2)benzazepin-4(1H)-one, 2-(cyclohexylcarbonyl)-2,3,6,7,8,12b-hexahydro-, (+)-, (-)-2-(Cyclohexylcarbonyl)-2,3,6,7,8,12b-hexahydropyrazino(2,1-a)(2)benzazepin-4(1H)-one, 98123-67-2, Pyrazino(2,1-a)(2)benzazepin-4(1H)-one, 2-(cyclohexylcarbonyl)-2,3,6,7,8,12b-hexahydro-, (-)-, Epsiprantelum [Latin], Epsiprantel [INN:BAN], UNII-0C1SPQ0FSR, Cestex (TN), EPSIPRANTEL [MI], UNII-JU2X6K5BL3, EPSIPRANTEL [MART.], CHEMBL64979, SCHEMBL165343, orb1700640, EPSIPRANTEL [GREEN BOOK], Tox21_113678, EBC-29041, AKOS040748329, NCGC00249902-01, FE180300, CAS-98123-83-2, CS-0021936, NS00123132, D07903, Q1347716, Z2681892719, 2-(Cyclohexanecarbonyl)-2,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4(1H)-one, (+/-)-2-(CYCLOHEXYLCARBONYL)-2,3,6,7,8,12B-HEXAHYDROPYRAZINO(2,1-A)(2)BENZAZEPIN-4(1H)-ONE, 2-CYCLOHEXYLCARBONYL-2,3,6,7,8,12B-HEXAHYDROPYRAZINO(2,1-A)(2)BENZAZEPIN-4(1H)-ONE
Theoretical properties:
molecular_formula: C20H26N2O2
molecular_weight: 326.4 g/mol
exact_mass: 326.199428076 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 24
topological_polar_surface_area: 40.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: EPSIPRANTEL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Epsiprantel (trade name Cestex) is a veterinary drug which is used as an anthelmintic against tapeworms such as Echinococcus granulosus.
Compound: 5-Pentadecylresorcinol
SMILES: Oc1cc(O)cc(c1)CCCCCCCCCCCCCCC
InChIKey: KVVSCMOUFCNCGX-UHFFFAOYSA-N
Synonyms: 5-Pentadecylresorcinol, Adipostatin A, 3158-56-3, 5-pentadecylbenzene-1,3-diol, 1,3-Benzenediol, 5-pentadecyl-, 5-Pentadecyl-1,3-benzenediol, U1FU33YCG0, NSC-776, DTXSID7062875, RefChem:537621, DTXCID5038389, 221-599-7, Cardol, Resorcinol, pentadecyl-, RESORCINOL, 5-PENTADECYL, Resorcinol, 5-pentadecyl-, CHEBI:2120, NSC776, Cardol C15:0, 5-N-Pentadecylresorcinol, UNII-U1FU33YCG0, NSC 776, EINECS 221-599-7, 1, 5-pentadecyl-, 3-Pentadecylresorcinol, 5-pentadecyl-resorcinol, Epitope ID:122679, CHEMBL98610, SCHEMBL406402, orb1689174, 5-Pentadecyl-1,3-benzenediol #, 5-Pentadecylresorcinol (Standard), 5-(N-PENTADECYL)RESORCINOL, BDBM50555908, LMPK15030012, MFCD00002292, AKOS040758955, 3-N-PENTADECYL-5-HYDROXYPHENOL, HY-116934R, 5-Pentadecylresorcinol, analytical standard, HY-116934, CS-0066831, NS00020193, H37433, Q4682945
Theoretical properties:
molecular_formula: C21H36O2
molecular_weight: 320.5 g/mol
exact_mass: 320.271530387 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 14
heavy_atom_count: 23
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 95.5 - 96 °C
Descriptions:
pubchem: Cardol is resorcinol substituted at position 5 by a pentadecyl chain. It has a role as an EC 1.1.5.3 (glycerol-3-phosphate dehydrogenase) inhibitor.
chebi: Resorcinol substituted at position 5 by a pentadecyl chain.
chembl: CARDOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Adipostatin A is an alkylresorcinol, a type of phenolic lipids composed of long aliphatic chains and phenolic rings.  Chemically, it is similar in structure to urushiol, the irritant found in poison ivy.
Adipostatin A can be found in Ginkgo biloba fruits as well as in Streptomyces cyaneus. It is also found in cashew nutshell liquid (Anacardium occidentale), in Anacardium othonianum and in Ardisia elliptica.
It is an inhibitor of glycerol-3-phosphate dehydrogenase.