JAZL/ChemGist-CHON huggingface dataset:
Compound: 8-Oxyguanine
SMILES: O=c1nc([nH]c=2c1=NC(=O)N2)N
InChIKey: UBKVUFQGVWHZIR-UHFFFAOYSA-N
Synonyms: 8-Oxyguanine, 82014-86-6, DTXSID60231515, RefChem:909595, DTXCID90154006, 2-Amino-6H-purine-6,8(9H)-dione, 2-amino-3H-purine-6,8-dione, 8-oxo-guanine, SCHEMBL22143, UBKVUFQGVWHZIR-UHFFFAOYSA-N, Q4644284
Theoretical properties:
molecular_formula: C5H3N5O2
molecular_weight: 165.11 g/mol
exact_mass: 165.02867436 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 12
topological_polar_surface_area: 109 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 8-oxoguanine is an oxopurine that is guanine which is substituted by an oxo group at position 8. It is a member of 2-aminopurines and an oxopurine. It is functionally related to a guanine.
chebi: An oxopurine that is guanine which is substituted by an oxo group at position 8.
wikipedia: Jacquin C. Niles is an American Professor of Biological Engineering and Director of the Massachusetts Institute of Technology Center for Environmental Health Sciences. In an effort to design new antimalarial drugs, Niles studies the malaria parasite and investigates how it interacts with human hosts.
Compound: 8-Hydroxyguanine
SMILES: O=c1nc([nH]c2c1[nH]c(=O)[nH]2)N
InChIKey: CLGFIVUFZRGQRP-UHFFFAOYSA-N
Synonyms: 8-Hydroxyguanine, 5614-64-2, 2-Amino-6,8-dihydroxypurine, 7,8-dihydro-8-oxoguanine, 2-amino-7,9-dihydro-1H-purine-6,8-dione, 2-Aminopurine-6,8-diol, 8-oxo-7,8-dihydroguanine, 1H-Purine-6,8-dione, 2-amino-7,9-dihydro-, V5WDN6HY4L, DTXSID10204673, NSC-22720, CHEBI:52617, 2-amino-6,7,8,9-tetrahydro-1H-purine-6,8-dione, 8-oxoG nucleobase, 8-Oxo-Gua, RefChem:548156, Purine-6,8-Diol, 2-Amino-, DTXCID40127164, Purine-6,8(1H,9H)-Dione, 2-Amino-, 227-035-6, 1H-Purine-6,8-Dione, 2-Amino-, 2-Amino-1H-purine-6,8-dione, 6-hydroxy-2-imino-8,9-dihydro-2H-purin-8-one, 8-Oxoguanine, CHEBI:44605, 2-amino-7,9-dihydro-3H-purine-6,8-dione, NSC22720, 2-Amino-6,8-purinediol, 2-Amino-6.8-dihydroxypurine, EINECS 227-035-6, NSC 22720, uric acid imine, 8-hydroxy-guanine, UNII-V5WDN6HY4L, (Phenylephrine Impurity A), 2-amino-Purine-6,8-diol, Discontinued see A604921, SCHEMBL22144, SCHEMBL42760, SCHEMBL42761, SCHEMBL6481197, SCHEMBL7168821, SCHEMBL8553212, SCHEMBL8884668, CHEMBL1328799, 2-Amino-9H-purine-6,8-diol #, EX-A10659, SBB056898, AKOS006222063, AKOS009157521, AKOS016002066, AKOS024325917, 2-amino-3,7-dihydropurine-6,8-dione, FH10533, NCGC00096114-01, 2-Amino-1H-purine-6,8(7H,9H)-dione, AC-32448, PD101894, 2-amino-6-hydroxy-7,9-dihydropurin-8-one, DB-052852, DB-273296, HY-113338, CS-0059641, NS00033465, ST50448570, C20155, E78514, 2-Amino-6-hydroxy-7,9-dihydro-8H-purin-8-one, Q27123514, 1H-Purine-6,8-dione, 2-amino-7,9-dihydro-1H-purine-6,8-dione, 9H-PURIN-9-YL, 2-AMINO-1,6,7,8-TETRAHYDRO-6,8-DIOXO-, 888615-54-1, Cyclopropa[4,5]benzo[1,2-f]pyrido[1,2-b][1,2,5]thiadiazepine,1,5,6,7,8,8a,9,10-octahydro-,3,3-dioxide
Theoretical properties:
molecular_formula: C5H5N5O2
molecular_weight: 167.13 g/mol
exact_mass: 167.04432442 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 12
topological_polar_surface_area: 109 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 7,8-dihydro-8-oxoguanine is an oxopurine that is guanine in which the hydrogen at position 8 is replaced by an oxo group and in which the nitrogens at positions 7 and 9 each bear a hydrogen. It is functionally related to a guanine.
chebi: An oxopurine that is guanine in which the hydrogen at position 8 is replaced by an oxo group and in which the nitrogens at positions 7 and 9 each bear a hydrogen.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 8-Oxoguanine (8-hydroxyguanine, 8-oxo-Gua, or OH8Gua) is one of the most common DNA lesions resulting from reactive oxygen species modifying guanine, and can result in a mismatched pairing with adenine resulting in G to T and C to A substitutions in the genome. In humans, it is primarily repaired by DNA glycosylase OGG1. It can be caused by ionizing radiation, in connection with oxidative metabolism.
SMILES: O=C(NCCO)CCCCCCC/C=C\CCCCCCCC
InChIKey: BOWVQLFMWHZBEF-KTKRTIGZSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An <em>N</em>-(long-chain-acyl)ethanolamine that is the ethanolamide of oleic acid. The monounsaturated analogue of the endocannabinoid anandamide.
chembl: OLEOYLETHANOLAMIDE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Annonacin
SMILES: O=C1O[C@@H](C)C=C1C[C@H](O)CCCCC[C@@H](O)CCCC[C@@H](O)[C@@H]2O[C@@H]([C@H](O)CCCCCCCCCCCC)CC2
InChIKey: XNODZYPOIPVPRF-CGWDHHCXSA-N
Synonyms: Annonacin, 111035-65-5, 40372ET6TM, (+)-ANNONACIN, DTXSID20892989, RefChem:905450, DTXCID901311798, 2(5H)-Furanone, 5-methyl-3-((2R,8R,13R)-2,8,13-trihydroxy-13-((2R,5R)-tetrahydro-5((1R)-1-hydroxytridecyl)-2-furanyl)tridecyl)-, (5S)-, (2S)-2-methyl-4-[(2R,8R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one, NSC606194, C35H64O7, UNII-40372ET6TM, MFCD27664980, CHEMBL67945, orb1707654, SCHEMBL14666180, GLXC-13607, HY-N2877, AKOS040741150, NSC-606194, DA-70880, MS-30588, NCI60_004657, B83674F237, CS-0023456, NS00075405, C20213, Q2058866, (2S)-2-methyl-4-[(2R,8R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]tetrahydrofuran-2-yl]tridecyl]-2H-furan-5-one, (5S)-5-METHYL-3-((2R,8R,13R)-2,8,13-TRIHYDROXY-13-((2R,5R)-TETRAHYDRO-5-((1R)-1-HYDROXYTRIDECYL)-2-FURANYL)TRIDECYL)-2(5H)-FURANONE, (5S)-5-Methyl-3-[(2R,8R,13R)-2,8,13-trihydroxy-13-{(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl}tridecyl]furan-2(5H)-one, 2(5H)-FURANONE, 5-METHYL-3-((2R,8R,13R)-2,8,13-TRIHYDROXY-13-((2R,5R)-TETRAHYDRO-5-((1R)-1-HYDROXYTRIDECYL)-2-FURANYL)TRIDECYL)-, (5S)-, 2(5H)-Furanone, 5-methyl-3-(2,8,13-trihydroxy-13-(tetrahydro-5-(1-hydroxytridecyl)-2-furanyl)tridecyl)-
Theoretical properties:
molecular_formula: C35H64O7
molecular_weight: 596.9 g/mol
exact_mass: 596.46520438 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 26
heavy_atom_count: 42
topological_polar_surface_area: 116 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: Annonacin is a chemical compound with neurotoxic effects in vitro. It is found in some fruits, such as the paw paw, custard apples, soursop, and others from the family Annonaceae. It is a member of the class of compounds known as acetogenins. Annonacin-containing fruit products are regularly consumed throughout the Caribbean for their traditional medicine uses.
Compound: Annonacin A
SMILES: O=C1OC(C)C=C1CC(O)CCCCCC(O)CCCCC(O)C2OC(C(O)CCCCCCCCCCCC)CC2
InChIKey: XNODZYPOIPVPRF-UHFFFAOYSA-N
Synonyms: Annonacin A, 130853-76-8, 2-methyl-4-[2,8,13-trihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2H-furan-5-one, 2-methyl-4-(2,8,13-trihydroxy-13-(5-(1-hydroxytridecyl)oxolan-2-yl)tridecyl)-2H-furan-5-one, RefChem:112868, Asitrilobin B, 5-methyl-3-[2,8,13-trihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-5H-furan-2-one, 5-Methyl-3-(2,8,13-trihydroxy-13-(5-(1-hydroxytridecyl)tetrahydrofuran-2-yl)tridecyl)furan-2(5H)-one, Neuro_000230, SCHEMBL2037224, DTXSID50926943, B0005-305397, 5-Methyl-3-{2,8,13-trihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}furan-2(5H)-one
Theoretical properties:
molecular_formula: C35H64O7
molecular_weight: 596.9 g/mol
exact_mass: 596.46520438 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 26
heavy_atom_count: 42
topological_polar_surface_area: 116 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 65.3 - 68.4 °C
Descriptions:
wikipedia: Annonacin is a chemical compound with neurotoxic effects in vitro. It is found in some fruits, such as the paw paw, custard apples, soursop, and others from the family Annonaceae. It is a member of the class of compounds known as acetogenins. Annonacin-containing fruit products are regularly consumed throughout the Caribbean for their traditional medicine uses.
Compound: 4,4'-Dihydroxybenzophenone
SMILES: O=C(c1ccc(O)cc1)c2ccc(O)cc2
InChIKey: RXNYJUSEXLAVNQ-UHFFFAOYSA-N
Synonyms: 4,4'-Dihydroxybenzophenone, 611-99-4, bis(4-hydroxyphenyl)methanone, Bis(4-hydroxyphenyl) ketone, Methanone, bis(4-hydroxyphenyl)-, HBP (ketone), 4,4'-dihydoxy-benzophenone, Bis(p-hydroxy)benzophenone, p,p'-Dihydroxybenzophenone, 4,4'-Dihydroxydiphenyl ketone, Benzophenone, 4,4'-dihydroxy-, NSC 2831, 4,4'dihydroxybenzophenone, HZR7D31SBY, EINECS 210-288-1, BRN 1874572, CCRIS 9457, AI3-00127, 4,4-DIHYDROXYBENZOPHENONE, NSC-2831, 4-08-00-02452 (Beilstein Handbook Reference), Bis(phydroxy)benzophenone, p,p'Dihydroxybenzophenone, 4,4'Dihydoxybenzophenone, RefChem:506654, Bis(4hydroxyphenyl) ketone, 4,4'Dihydroxydiphenyl ketone, Benzophenone, 4,4'dihydroxy, Methanone, bis(4hydroxyphenyl), Methanone, bis(4-hydroxyphenyl)-(9CI), 210-288-1, Bis(4-hydroxy)benzophenone, MFCD00002358, 4-(4-hydroxybenzoyl)phenol, 4,4-DIHYDROXY BENZOPHENONE, 4,4'-Dihydoxybenzophenone, DTXSID1022425, Bis-(4-hydroxy-phenyl)-methanone, di4-hydroxyphenyl ketone, 4,4'-dihydroxy benzophenone, UNII-HZR7D31SBY, 4,4'-dihydroxybenzophenon, 4,4' dihydroxybenzophenone, 4,4'dihydroxy-benzophenone, 4,4 -Dihydroxybenzophenone, 4,4?-Dihydroxybenzophenone, 4,4`-Dihydroxybenzophenone, 4,4'-dihydroxy-benzophenone, Oprea1_287266, SCHEMBL18423, 4,4\'-Dihydroxybenzophenone, BIDD:ER0179, bis(4-hydroxyphenyl)-methanone, CHEMBL194859, DTXCID602425, orb2940195, BDBM25807, CHEBI:34365, NSC2831, BP_14, 4,4'-Dihydroxybenzophenone, 99%, Tox21_200550, 4-[(4-hydroxyphenyl)carbonyl]phenol, AC-348, AC7529, Compound 0627-0373 (DHBP), SBB000543, STK668062, AKOS005206702, CS-W014942, DB07635, EBC-612355, FB18692, GS-3450, HY-W014226, MSK157037-100A, MSK157037-1000A, NCGC00248695-01, NCGC00258104-01, CAS-611-99-4, PD005603, ST041020, SY005681, DB-014392, D0577, NS00005686, 4,4'-Dihydroxybenzophenone, analytical standard, F046288, SR-01000393027, 4,4 inverted exclamation mark -Dihydroxybenzophenone, 4,4 inverted exclamation marka-Dihydroxybenzophenone, Q4637052, SR-01000393027-1, 4,4'-Dihydroxybenzophenone Solution in Acetonitrile, 100ug/mL, 4,4'-Dihydroxybenzophenone Solution in Acetonitrile, 1000ug/mL
Theoretical properties:
molecular_formula: C13H10O3
molecular_weight: 214.22 g/mol
exact_mass: 214.062994177 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 16
topological_polar_surface_area: 57.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 4,4'-Dihydroxybenzophenone is a member of benzophenones.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 4,4′-Dihydroxybenzophenone is an organic compound with the formula (HOC6H4)2CO. This off-white solid is a precursor to, or a degradation product of, diverse commercial materials.  It is a potential endocrine disruptor.
Compound: xylitol pentanitrate
SMILES: O=[N+](O[C@H]([C@@H](O[N+](=O)[O-])CO[N+](=O)[O-])[C@H](O[N+](=O)[O-])CO[N+](=O)[O-])[O-]
InChIKey: STNMPEICBMBFAP-SCDXWVJYSA-N
Synonyms: xylitol pentanitrate, DTXSID501027436, 1,2,3,4,5-Penta-O-nitro-D-xylitol
Theoretical properties:
molecular_formula: C5H7N5O15
molecular_weight: 377.13 g/mol
exact_mass: 376.99386453 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 15
rotatable_bond_count: 9
heavy_atom_count: 25
topological_polar_surface_area: 275 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Xylitol pentanitrate (XPN) is a nitrated ester primary explosive first synthesized in 1891 by Gabriel Bertrand. Law enforcement has taken an interest in XPN along with erythritol tetranitrate (ETN) and pentaerythritol tetranitrate (PETN) due to their ease of synthesis, which makes them accessible to amateur chemists and terrorists.
Compound: gabexate
SMILES: O=C(OCC)c1ccc(OC(=O)CCCCCN=C(N)N)cc1
InChIKey: YKGYIDJEEQRWQH-UHFFFAOYSA-N
Synonyms: gabexate, 39492-01-8, Gabexato, Gabexatum, ethyl 4-[6-(diaminomethylideneamino)hexanoyloxy]benzoate, Ethyl p-hydroxybenzoate 6-guanidinohexanoate, 4V7M9137X9, DTXSID9048566, Benzoic acid, 4-((6-((aminoiminomethyl)amino)-1-oxohexyl)oxy)-, ethyl ester, ethyl 4-(6-(diaminomethylideneamino)hexanoyloxy)benzoate, Mesilate, Gabexate, Mesylate, Gabexate, RefChem:142027, Methanesulfonate, Gabexate, Monomethanesulfonate, Gabexate, DTXCID2028195, Gabexate Monomethanesulfonate, 14C Labeled Cpd, ethyl 4-((6-carbamimidamidohexanoyl)oxy)benzoate, Gabexate [INN], CHEMBL87563, Gabexate (INN), Ethyl 4-((6-guanidinohexanoyl)oxy)benzoate, methanesulfonic acid ethyl 4-[(6-carbamimidamidohexanoyl)oxy]benzoate, ethyl 4-({6-[(diaminomethylidene)amino]hexanoyl}oxy)benzoate, Gabexatum [INN-Latin], Gabexato [INN-Spanish], UNII-4V7M9137X9, GABEXATE [JAN], GABEXATE [MI], Prestwick0_001008, Prestwick1_001008, Prestwick2_001008, Prestwick3_001008, GABEXATE [WHO-DD], BSPBio_001135, SCHEMBL446024, SPBio_003016, BPBio1_001249, GTPL7863, SCHEMBL13287301, CHEBI:93036, YKGYIDJEEQRWQH-UHFFFAOYSA-N, BDBM50104435, DB12831, NCGC00025297-01, NCGC00025297-02, NCGC00025297-10, LS-14525, SBI-0207080.P001, ethyl-p-(6-guanidinohex-anoyloxy)-benzoate, AB00513998, NS00068787, D08004, AB00513998_02, Q5515384, 4-(6-Guanidino-hexanoyloxy)-benzoic acid ethyl ester, BRD-K59256312-066-03-3, BRD-K59256312-066-13-2, BRD-K59256312-066-14-0, BRD-K59256312-066-15-7, BRD-K59256312-066-16-5, Ethyl 4-{[6-(carbamimidoylamino)hexanoyl]oxy}benzoate, 4-[6-(diaminomethylideneamino)-1-oxohexoxy]benzoic acid ethyl ester, Benzoic acid, 4-[[6-[(aminoiminomethyl)amino]-1-oxohexyl]oxy]-, ethylester
Theoretical properties:
molecular_formula: C16H23N3O4
molecular_weight: 321.37 g/mol
exact_mass: 321.16885622 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 11
heavy_atom_count: 23
topological_polar_surface_area: 117 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 4-[6-(diaminomethylideneamino)-1-oxohexoxy]benzoic acid ethyl ester is a benzoate ester.
chembl: GABEXATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Gabexate is a serine protease inhibitor which is used therapeutically (as gabexate mesilate) in the treatment of pancreatitis, disseminated intravascular coagulation, and as a regional anticoagulant for haemodialysis.
Compound: Carbohydrazide
SMILES: O=C(NN)NN
InChIKey: XEVRDFDBXJMZFG-UHFFFAOYSA-N
Synonyms: Carbohydrazide, 497-18-7, Carbonic dihydrazide, 1,3-Diaminourea, Carbonohydrazide, Carbazide, Carbodihydrazide, Carbazic acid, hydrazide, Karbazid, Carbonic acid, dihydrazide, Hydrazinecarboxylic acid, hydrazide, W8V7FYY4WH, DTXSID5038757, NSC-1934, RefChem:574291, DTXCID3018757, CHEBI:35363, 207-837-2, Hydrazine, carbonyldi-, Hydrazine, carbonylbis-, carbonyl dihydrazine, Semicarbazide, 4-amino-, Cabazide, Hydrazinecarboxamide, N-amino-, Urea, 1,3-diamino-, Urea, N,N'-diamino-, CH6N4O, 1,3-Diaminomocovina, hydrazinecarbohydrazide, Carbonohydrazid, carbonodihydrazide, NSC 1934, N,N'-diaminourea, 4-aminosemicarbazide, carbonylbis-hydrazine, MFCD00007591, N-aminohydrazinecarboxamide, N-aminohydrazine carboxamide, hydrazide hydrazinecarboxylic acid, Karbazid [Czech], carbonyldihydrazide, 1,3-Diaminomocovina [Czech], EINECS 207-837-2, UNII-W8V7FYY4WH, BRN 1747069, AI3-52397, Urea,3-diamino-, Urea,N'-diamino-, Carbohydrazide, 98%, WLN: ZMVMZ, CARBOHYDRAZIDE [MI], EC 207-837-2, SCHEMBL64716, 4-03-00-00240 (Beilstein Handbook Reference), SCHEMBL4402071, SCHEMBL30197644, CHEBI:61308, NSC1934, O C (N H N H2)2, AKOS003193931, FD16432, DB-029568, CS-0149890, NS00001612, EN300-20051, E77171, F544433, Q5037885
Theoretical properties:
molecular_formula: CH6N4O
molecular_weight: 90.09 g/mol
exact_mass: 90.05416083 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 93.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Carbonyl dihydrazine is a carbohydrazide obtained by formal condensation between hydrazinecarboxylic acid and hydrazine. It is a carbohydrazide and a one-carbon compound. It is functionally related to a hydrazine and a carbazic acid.
chebi: A carbohydrazide obtained by formal condensation between hydrazinecarboxylic acid and hydrazine.
wikipedia: Carbohydrazide is the chemical compound with the formula OC(N2H3)2.  It appears as a white solid that is soluble in water, but not in many organic solvents, such as ethanol, ether or benzene. It decomposes upon melting.  A number of carbazides are known where one or more N-H groups are replaced by other substituents.  They occur widely in the drugs, herbicides, plant growth regulators, and dyestuffs.
Compound: 2-METHYLPYRIDINE
SMILES: n1c(cccc1)C
InChIKey: BSKHPKMHTQYZBB-UHFFFAOYSA-N
Synonyms: 2-METHYLPYRIDINE, 2-Picoline, 109-06-8, alpha-Picoline, o-Picoline, Pyridine, 2-methyl-, alpha-Methylpyridine, o-Methylpyridine, PICOLINE, ALPHA, NSC-3409, DTXSID9021899, 3716Q16Q6A, DTXCID001899, CHEBI:50415, RefChem:88380, 203-643-7, Picoline, METHYLPYRIDINE, Pyridine, methyl-, a-picoline, 2-METHYL-PYRIDINE, 1333-41-1, RCRA waste number U191, MFCD00006332, .alpha.-Picoline, NSC 3409, 2-Mepy, .alpha.-Methylpyridine, NCGC00160644-01, CAS-109-06-8, CCRIS 1721, HSDB 101, EINECS 203-643-7, RCRA waste no. U191, AI3-2409, methyl pyridine, Alpha picoline, 2-methylpridine, AI3-24109, UNII-3716Q16Q6A, 2--picoline, 2-Methyl pyridine, Picoline, .alpha., 2-Picoline, 98%, 2-Methylpyridine, 98%, EC 203-643-7, SCHEMBL1429, SCHEMBL2683, SCHEMBL2684, NCIOpen2_007826, NCIOpen2_007919, SCHEMBL34523, SCHEMBL73001, WLN: T6NJ B1, BIDD:ER0295, CHEMBL15732, SCHEMBL120111, SCHEMBL136251, SCHEMBL540086, orb3029999, SCHEMBL1287814, SCHEMBL2252427, SCHEMBL2426236, SCHEMBL2833153, SCHEMBL2949346, SCHEMBL3151731, SCHEMBL9901364, SCHEMBL9902030, SCHEMBL9902995, .ALPHA.-PICOLINE [MI], 2-Picoline, analytical standard, 2-METHYLPYRIDINE [HSDB], SCHEMBL29472848, SCHEMBL30541789, NSC3409, Fr14491, Tox21_111951, Tox21_201693, EBC-04365, STL268873, AKOS000119190, NCGC00160644-02, NCGC00259242-01, PD200911, DB-023694, o-Picoline [UN2313]  [Flammable liquid], NS00005757, P0415, EN300-19108, 2-Methylpyridine, Lonza quality, >=99.0% (GC), F235658, doi:10.14272/BSKHPKMHTQYZBB-UHFFFAOYSA-N.1, Q2216745, AMPROLIUM HYDROCHLORIDE IMPURITY A [EP IMPURITY], F0001-0192, Z104472800, InChI=1/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H, 38762-42-4
Theoretical properties:
molecular_formula: C6H7N
molecular_weight: 93.13 g/mol
exact_mass: 93.057849228 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 7
topological_polar_surface_area: 12.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
odor: Strong unpleasant odor
boiling_point: 262 to 264 °F at 760 mmHg (NTP, 1992)
melting_point: -94 °F (NTP, 1992)
density: 0.944 at 68 °F (USCG, 1999) - Less dense than water; will float
solubility: greater than or equal to 100 mg/mL at 68 °F (NTP, 1992)
flash_point: 97 °F (NTP, 1992)
vapor_pressure: 8 mmHg at 68 °F ; 40 mmHg at 124.2 °F; 100 mmHg at 160.5 °F (NTP, 1992)
Descriptions:
pubchem: 2-methylpyridine is a methylpyridine carrying a methyl substituent at position 2.
chebi: A methylpyridine carrying a methyl substituent at position 2.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2-Methylpyridine, or 2-picoline, is the compound described with formula C6H7N. 2-Picoline is a colorless liquid that has an unpleasant odor similar to pyridine. It is mainly used to make vinylpyridine and the agrichemical nitrapyrin.
Compound: WAY-100635
SMILES: O=C(N(c1ncccc1)CCN2CCN(c3c(OC)cccc3)CC2)C4CCCCC4
InChIKey: SBPRIAGPYFYCRT-UHFFFAOYSA-N
Synonyms: WAY-100635, 162760-96-5, Way 100635, WAY-100,635, 71IH826FEG, DTXSID20167467, N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide, WAY 100,635, N-(2-(4-(2-methoxyphenyl)piperazin-1-yl)ethyl)-N-pyridin-2-ylcyclohexanecarboxamide, WAY100,635, RefChem:934174, DTXCID3089958, cyclohexanecarboxamide, n-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-n-2-pyridinyl-, WAY100635, CHEMBL31354, N-(2-(4-(2-Methoxyphenyl)piperazin-1-yl)ethyl)-N-(pyridin-2-yl)cyclohexanecarboxamide, N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-N-(pyridin-2-yl)cyclohexanecarboxamide, WAY-100635 maleate, 3YQY8P5QGX, cyclohexanecarboxamide, N-(2-(4-(2-methoxyphenyl)-1-piperazinyl)ethyl)-N-2-pyridinyl-, n-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-n-2-pyridinylcyclohexanecarboxamide, UNII-71IH826FEG, Rec 0/0277, C25H34N4O2, MFCD00916243, [3H]WAY100635, 158238-18-7, Lopac-W-108, GTPL80, Lopac0_001229, SCHEMBL84178, GTPL3251, orb1705021, WAY 100635 trihydrochloride, SCHEMBL29451114, BDBM86708, CHEBI:125619, GLXC-24032, EX-A1053, MGA76096, WFA71497, PDSP1_001716, PDSP2_001699, AKOS027313833, CCG-205303, CS-0418, NSC_104911, SB19513, SDCCGSBI-0051196.P002, N-(2-(4-(2-methoxyphenyl)-1-piperazinyl)ethyl)-N-(2-pyridinyl)cyclohexanecarboxamide, NCGC00016092-01, NCGC00016092-02, NCGC00016092-03, NCGC00016092-13, NCGC00016092-14, NCGC00162372-01, AS-74088, HY-10349, CAS_146714-97-8, E77981, L000012, Q7946879, BRD-K69812556-305-02-0, N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-(2-pyridyl)cyclohexanecarboxamide, N-[2-[4-(2-METHOXYPHENYL)-1-PIPERAZINYL]ETHYL]-N-2-PYRIDINYL-CYCLOHEXANECARBOXAMIDE TRIHYDROCHLORIDE, N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide-Tritiated
Theoretical properties:
molecular_formula: C25H34N4O2
molecular_weight: 422.6 g/mol
exact_mass: 422.26817634 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 7
heavy_atom_count: 31
topological_polar_surface_area: 48.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: N-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-N-(2-pyridinyl)cyclohexanecarboxamide is a member of piperazines.
chembl: WAY-100,635 is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: WAY-100635 is a piperazine drug and research chemical widely used in scientific studies. It was originally believed to act as a selective 5-HT1A receptor antagonist, but subsequent research showed that it also acts as potent full agonist at the D4 receptor. It is sometimes referred to as a silent antagonist at the former receptor. It is closely related to WAY-100135.
In light of its dopaminergic activity, conclusions drawn from studies that employ WAY-100635 as a selective 5-HT1A antagonist may need to be re-evaluated.