JAZL/ChemGist-CHON huggingface dataset:
Compound: 4,4'-(1,2-Dimethyl-1,2-ethanediyl)bis-2,6-piperazinedione
SMILES: O=C1NC(=O)CN(C1)C(C(N2CC(=O)NC(C2)=O)C)C
InChIKey: OBYGAPWKTPDTAS-UHFFFAOYSA-N
Synonyms: 4,4'-(1,2-Dimethyl-1,2-ethanediyl)bis-2,6-piperazinedione, RefChem:911806, 21416-68-2, 4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]piperazine-2,6-dione, CHEMBL275665, ICRF-196, 4-(3-(3,5-dioxopiperazin-1-yl)butan-2-yl)piperazine-2,6-dione, MolMap_000031, Probes1_000163, Probes2_000131, CBiol_002063, SCHEMBL729019, ICRF 196, orb1739609, DTXSID10943979, Bio1_000349, Bio1_000838, Bio1_001327, 2,6-Piperazinedione, 4,4'-(1,2-dimethyl-1,2-ethanediyl)bis-, BDBM50140290, HY-118590A, NCGC00346949-01, DA-53941, CS-0694709, Q5969732, 4,4'-(Butane-2,3-diyl)bis(6-hydroxy-4,5-dihydropyrazin-2(3H)-one), 4-[2-(3,5-dioxo-1-piperazinyl)-1-methylpropyl]piperazine-2,6-dione, 4-[2-(3,5-dioxopiperazin-1-yl)-1-methylpropyl]piperazine-2,6-dione, 2,6-Piperazinedione,4,4'-[(1R,2S)-1,2-dimethyl-1,2-ethanediyl]bis-,rel-, meso-4,4-(3,2-butanediyl)-bis(2,6-piperazinedione); 2,6-Piperazinedione,4,4-(1,2-dimethyl-1,2-ethanediyl)bis-,rel; C12H18N4O4; 2,6-Piperazinedione,4,4-(1,2-dimethyl-1,2-ethanediyl)bis-,(R*,S*); 2,6-Piperazinedione,4,4-(1,2-dimethylethylene)di-,meso; AjvW2
Theoretical properties:
molecular_formula: C12H18N4O4
molecular_weight: 282.30 g/mol
exact_mass: 282.13280507 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 3
heavy_atom_count: 20
topological_polar_surface_area: 98.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: An <em>N</em>-alkylpiperazine that is butane which is substituted by a 3,5-dioxopiperazin-1-yl group at positions 2 and 3. The <i>meso</i> isomer.
chembl: ICRF-193 is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: nifekalant
SMILES: O=[N+]([O-])c1ccc(CCCN(CCO)CCNc2n(c(=O)n(C)c(c2)=O)C)cc1
InChIKey: OEBPANQZQGQPHF-UHFFFAOYSA-N
Synonyms: nifekalant, 130636-43-0, 5VZ7GZM43E, DTXSID7048374, 6-((2-((2-Hydroxyethyl)(3-(p-nitrophenyl)propyl)amino)ethyl)amino)-1,3-dimethyluracil, nifekalantum, RefChem:165783, DTXCID3028348, Nifekalant [INN], 6-((2-((2-Hydroxyethyl)(3-(4-nitrophenyl)propyl)amino)ethyl)amino)-1,3-dimethylpyrimidine-2,4(1H,3H)-dione, CHEMBL360861, 6-((2-((2-hydroxyethyl)(3-(p-nitrophenyl)propyl)amino)ethyl)amino)-1,3-dimethyl-uracil, NIFEKALANT HYDROCHLORIDE [JAN], NCGC00164637-01, UNII-5VZ7GZM43E, 6-[(2-{(2-Hydroxyethyl)[3-(4-nitrophenyl)propyl]amino}ethyl)amino]-1,3-dimethylpyrimidine-2,4(1H,3H)-dione, NIFEKALANT [MI], NIFEKALANT [WHO-DD], SCHEMBL157527, orb2663978, CHEBI:94575, OEBPANQZQGQPHF-UHFFFAOYSA-N, HMS2090C07, HMS3715M05, HY-B0772, BDBM50151866, AKOS022180678, CCG-221022, NCGC00164637-04, 6-((2-((2-Hydroxyethyl)(3-(4-nitrophenyl)propyl)amino)ethyl)amino)-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione, 6-[2-[2-hydroxyethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione, DB-041977, NS00125152, H41418, AB00698502-07, AB00698502-09, Q671772, SR-01000763409, SR-01000763409-3, BRD-K32311154-001-01-0, 1,3-dimethyl-6-{2-[N-(2-hydroxyethyl)-3-(4-nitrophenyl)propylamino]-eth-ylamino}-2,4-(1h,3h)-pyrimidinedione, 1,3-dimethyl-6-{2-[N-(2-hydroxyethyl)-3-(4-nitrophenyl)propylamino]ethylamino}-2,4(1H,3H)-pyrimidinedione, 6-(2-{(2-Hydroxy-ethyl)-[3-(4-nitro-phenyl)-propyl]-amino}-ethylamino)-1,3-dimethyl-1H-pyrimidine-2,4-dione
Theoretical properties:
molecular_formula: C19H27N5O5
molecular_weight: 405.4 g/mol
exact_mass: 405.20121898 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 10
heavy_atom_count: 29
topological_polar_surface_area: 122 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Nifekalant is an amine.
chembl: NIFEKALANT is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Nifekalant (INN) is a class III antiarrhythmic agent approved in Japan for the treatment of arrhythmias and ventricular tachycardia.  It has the brand name Shinbit.
Compound: Amylamine
SMILES: NCCCCC
InChIKey: DPBLXKKOBLCELK-UHFFFAOYSA-N
Synonyms: Amylamine, Pentylamine, pentan-1-amine, 110-58-7, 1-Aminopentane, 1-Pentylamine, N-AMYLAMINE, 1-Pentanamine, n-Pentylamine, Monoamylamine, Norleucamine, E05QM3V8EF, NSC-7906, DTXSID0021919, FEMA NO. 4242, CHEBI:74848, RefChem:171523, DTXCID801919, 203-780-2, 932-628-4, 935-734-9, amyl amine, MFCD00008236, n-C5H11NH2, pentane, 1-amino-, monopentylamine, AML, CCRIS 6210, NSC 7906, EINECS 203-780-2, UNII-E05QM3V8EF, BRN 0505953, pentyl amine, AI3-15379, n-pentyl amine, n--Amylamine, 3-ethyl-propylamine, Amylamine, 99%, n-AmNH2, N-AMYLAMINE [MI], PENTYLAMINE [FHFI], EC 203-780-2, SCHEMBL7886, Me(CH2)4NH2, Amylamine, >=99%, FG, SCHEMBL30842, SCHEMBL44546, 4-04-00-00674 (Beilstein Handbook Reference), Amylamine, analytical standard, SCHEMBL143819, SCHEMBL145221, SCHEMBL299644, SCHEMBL502125, SCHEMBL797987, CH3(CH2)4NH2, SCHEMBL2964271, SCHEMBL3098989, SCHEMBL3513459, SCHEMBL7088874, SCHEMBL7638182, SCHEMBL9038466, NSC7906, STR07758, BBL011398, EBC-47387, MSK158284, STL146502, AKOS000119067, AT50554, DB02045, FA59879, A0445, NS00005040, EN300-19020, 10.14272/DPBLXKKOBLCELK-UHFFFAOYSA-N.1, Q766883, doi:10.14272/DPBLXKKOBLCELK-UHFFFAOYSA-N.1, F2190-0404, InChI=1/C5H13N/c1-2-3-4-5-6/h2-6H2,1H, Z104472246
Theoretical properties:
molecular_formula: C5H13N
molecular_weight: 87.16 g/mol
exact_mass: 87.104799419 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 3
heavy_atom_count: 6
topological_polar_surface_area: 26 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 219.9 °F at 760 mmHg (NTP, 1992)
melting_point: -67 to -58 °F (NTP, 1992)
density: 0.7547 (NTP, 1992) - Less dense than water; will float
solubility: Very soluble (NTP, 1992)
flash_point: 45 °F (NTP, 1992)
vapor_pressure: 91.0 [mmHg]
Descriptions:
pubchem: Pentan-1-amine is a primary aliphatic amine that is n-pentane in which a hydrogen of one of the methyl groups is replaced by an amino group. A water-soluble liquid with boiling point 104C, it is a strong irritant. It is a conjugate base of a pentan-1-aminium.
chebi: A primary aliphatic amine that is <em>n</em>-pentane in which a hydrogen of one of the methyl groups is replaced by an amino group. A water-soluble liquid with boiling point 104°C, it is a strong irritant.
wikipedia: Pentylamine is an organic compound with the formula CH3(CH2)4NH2. It is used as a solvent, as a raw material in the manufacture of a variety of other compounds, including dyes, emulsifiers, and pharmaceutical products, and as a flavoring agent.
Pentylamine exhibits reactions typical of other simple alkyl amines, i.e. protonation, alkylation, acylation, condensation with carbonyls. Like other simple aliphatic amines, pentylamine is a weak base: the pKa of [CH3(CH2)4NH3]+ is 10.21.
Compound: epinine
SMILES: Oc1c(O)ccc(c1)CCNC
InChIKey: NGKZFDYBISXGGS-UHFFFAOYSA-N
Synonyms: epinine, deoxyepinephrine, 501-15-5, Desoxyepinephrine, Deoxyadrenaline, Epyamine, Epinin, Deoxyephinephrine, 1,2-Benzenediol, 4-(2-(methylamino)ethyl)-, R7339QLN1C, DTXSID10198205, 4-(2-Methylamino-ethyl)-benzene-1,2-diol, 3,4-dihydroxy-N-methylphenethylamine, N-methyl-3,4-dihydroxyphenethylamine, 1-(3,4-dihydroxyphenyl)-2-methylaminoethane, 1,2-Benzenediol, 4-[2-(methylamino)ethyl]-, Desoxyadrenaline, RefChem:34641, DTXCID00120696, 207-919-8, Methyldopamine, 4-[2-(methylamino)ethyl]benzene-1,2-diol, N-Methyldopamine, 4-(2-Methylaminoethyl)pyrocatechol, ADRENALINE IMPURITY 34, 4-(2-(methylamino)ethyl)benzene-1,2-diol, 4-[2-(Methylamino)ethyl]-1,2-benzenediol, 4-(beta-Methylaminoethyl)catechol, 4-(2-(Methylamino)ethyl)-1,2-Benzenediol, UNII-R7339QLN1C, EINECS 207-919-8, DEOXIEPINEPHRINE, Lopac-D-5886, Biomol-NT_000002, Lopac0_000390, SCHEMBL67772, DEOXYEPINEPHRINE [MI], CHEMBL31088, EPININE [USP IMPURITY], BPBio1_001125, SCHEMBL4536567, SCHEMBL6016613, SCHEMBL29379200, BDBM81489, CHEBI:10554, DEOXYEPINEPHRINE [WHO-DD], NSC_4382, EBC-50111, PDSP1_001130, PDSP2_001114, AKOS006242434, CCG-204484, DB13917, SDCCGSBI-0050377.P002, CAS_62-32-8, NCGC00015355-01, NCGC00015355-02, NCGC00015355-03, NCGC00015355-04, NCGC00162139-01, NCGC00162139-02, DB-049929, N-Methyl-2-(3,4-dihydroxyphenyl)ethylamine, NS00032005, 4-[2-(Methylamino)ethyl]-1,2-benzenediol #, C07453, G87442, benzene, 1,2-dihydroxy-4-(2-methylamino)ethyl-, EN300-1869983, PYROCATECHOL, 4-(2-(METHYLAMINO)ETHYL)-, Q5260066, BRD-K33151569-003-09-7
Theoretical properties:
molecular_formula: C9H13NO2
molecular_weight: 167.20 g/mol
exact_mass: 167.094628657 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 12
topological_polar_surface_area: 52.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 188 - 189 °C
Descriptions:
pubchem: Epinine is a catecholamine. It is a conjugate base of an epinine cation.
chembl: DEOXIEPINEPHRINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Deoxyepinephrine, also known by the common names N-methyldopamine and epinine, is an organic compound and natural product that is structurally related to the important neurotransmitters dopamine and epinephrine. All three of these compounds also belong to the catecholamine family. The pharmacology of epinine largely resembles that of its "parent", dopamine. Epinine has been found in plants, insects and animals. It is also of significance as the active metabolic breakdown product of the prodrug ibopamine, which has been used to treat congestive heart failure.
Compound: oxidopamine
SMILES: Oc1c(O)cc(CCN)c(c1)O
InChIKey: DIVDFFZHCJEHGG-UHFFFAOYSA-N
Synonyms: oxidopamine, 6-HYDROXYDOPAMINE, 1199-18-4, 5-(2-aminoethyl)benzene-1,2,4-triol, 2,4,5-Trihydroxyphenethylamine, Oxidopamina, Oxidopaminum, 6-OHDA, 5-(2-Aminoethyl)-1,2,4-benzenetriol, 1,2,4-Benzenetriol, 5-(2-aminoethyl)-, 8HW4YBZ748, DTXSID0036768, CHEBI:78741, NSC233898, 6 Hydroxydopamine, RefChem:857156, Hydrochloride, Oxidopamine, DTXCID8016768, 214-842-3, Topamine, CHEMBL337702, MLS002207128, Oxidopamine [USAN:INN], Oxidopaminum [INN-Latin], Oxidopamina [INN-Spanish], 6-HD, CCRIS 4342, SMR001306725, EINECS 214-842-3, BRN 2211011, UNII-8HW4YBZ748, 6-hydroxy-dopamine, Spectrum_000309, Spectrum2_001018, Spectrum3_001753, Spectrum4_000462, OXIDOPAMINE [INN], Oxidopamine (USAN/INN), OXIDOPAMINE [USAN], SCHEMBL37507, BSPBio_003486, KBioGR_000904, KBioSS_000789, 4-13-00-02916 (Beilstein Handbook Reference), DivK1c_000362, SPBio_001175, cid_176170, SCHEMBL29367988, BDBM81264, KBio1_000362, KBio2_000789, KBio2_003357, KBio2_005925, KBio3_002706, NINDS_000362, KUC106765N, AKOS006230272, IDI1_000362, NCGC00167769-01, NCGC00167769-02, KSC-11-228-9, NCI60_001890, SBI-0051469.P003, NS00023890, D05294, AB00053512_09, Q780181, 5-(2-azanylethyl)benzene-1,2,4-triol;hydrobromide, BRD-K41809988-003-09-3
Theoretical properties:
molecular_formula: C8H11NO3
molecular_weight: 169.18 g/mol
exact_mass: 169.07389321 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 12
topological_polar_surface_area: 86.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 232 °C
Descriptions:
pubchem: Oxidopamine is a benzenetriol that is phenethylamine in which the hydrogens at positions 2, 4, and 5 on the phenyl ring are replaced by hydroxy groups. It occurs naturally in human urine, but is also produced as a metabolite of the drug DOPA (used for the treatment of Parkinson's disease). It has a role as a drug metabolite, a neurotoxin and a human metabolite. It is a benzenetriol, a catecholamine and a primary amino compound. It is functionally related to a dopamine.
chebi: A benzenetriol that is phenethylamine in which the hydrogens at positions 2, 4, and 5 on the phenyl ring are replaced by hydroxy groups. It occurs naturally in human urine, but is also produced as a metabolite of the drug DOPA (used for the treatment of Parkinson's disease).
chembl: OXIDOPAMINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Oxidopamine, also known as 6-hydroxydopamine (6-OHDA) or 2,4,5-trihydroxyphenethylamine, is a synthetic monoaminergic neurotoxin used by researchers to selectively destroy dopaminergic and noradrenergic neurons in the brain.
The main use for oxidopamine in scientific research is to induce Parkinsonism in laboratory animals by lesioning the dopaminergic neurons of the substantia nigra pars compacta, in order to develop and test new medicines and treatments for Parkinson's disease.
Compound: Imuracetam
SMILES: O=C1N(CCC1)CNC(=O)NCN2C(=O)CCC2
InChIKey: WMKONRFEZGAHTE-UHFFFAOYSA-N
Synonyms: Imuracetam, 67542-41-0, Imuracetam [INN], 1,3-bis[(2-oxopyrrolidin-1-yl)methyl]urea, 972FNV35ZM, 1,3-Bis((2-oxo-1-pyrrolidinyl)methyl)urea, Imuracetamum, UNII-972FNV35ZM, 1,3-Bis((2-oxo-1-pyrrolidinyl)methyl)harnstoff, SCHEMBL1660951, CHEMBL2106342, DTXSID20217875, NS00126359, N,N'-Bis[(2-oxopyrrolidin-1-yl)methyl]urea, Q6008501
Theoretical properties:
molecular_formula: C11H18N4O3
molecular_weight: 254.29 g/mol
exact_mass: 254.13789045 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 18
topological_polar_surface_area: 81.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: IMURACETAM is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Imuracetam (INNTooltip International Nonproprietary Name; developmental code name UCB-G218) is a drug of the racetam group described as a nootropic (cognitive enhancer).  It was under development in the 1970s but was never marketed.
Compound: Dimiracetam
SMILES: O=C1N2C(NC(C2)=O)CC1
InChIKey: XTXXOHPHLNROBN-UHFFFAOYSA-N
Synonyms: Dimiracetam, 126100-97-8, dihydro-1h-pyrrolo[1,2-a]imidazole-2,5(3h,6h)-dione, 4AW7F70MZO, NT-11624, DTXSID20869732, Dihydro-1H-pyrrolo(1,2-a)imidazole-2,5(3H,6H)-dione, NT11624, 1H-Pyrrolo(1,2-a)imidazole-2,5(3H,6H)-dione, dihydro-, (+-)-Dihydro-1H-pyrrolo(1,2-a)imidazole-2,5(3H,6H)-dione, hexahydro-1H-pyrrolo[1,2-a]imidazole-2,5-dione, hexahydro-1H-pyrrolo(1,2-a)imidazole-2,5-dione, dimiracetamum, RefChem:134407, dihydro-1H-pyrrolo(1,2-a)imidazole-2,5-(3H,6H)-dione, DTXCID30817663, Dimiracetam [INN], 3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-a]imidazole-2,5-dione, Tetrahydro-5h-pyrrolo[1,2-a]imidazole-2,5(3h)-dione, NT 11624, UNII-4AW7F70MZO, XTXXOHPHLNROBN-UHFFFAOYSA-N, SCHEMBL195256, CHEMBL337612, orb1700721, MFCD00867777, AKOS006272567, DB13018, SB17242, AC-32019, AS-56333, DA-62903, HY-106856, CS-0026742, Tetrahydro-pyrrolo[1,2-a]imidazole-2,5-dione, W17118, 2,5-Dioxohexahydro-1H-pyrrolo[1,2-a]imidazole, 2.5-Dioxohexahydro-1H-pyrrolo[1,2-a]imidazole, 2,5-Dioxohexahydro-1-H-pyrrolo[1,2-a]imidazole, F601146, Q3707748, (+/-)-DIHYDRO-1H-PYRROLO(1,2-A)IMIDAZOLE-2,5(3H,6H)-DIONE
Theoretical properties:
molecular_formula: C6H8N2O2
molecular_weight: 140.14 g/mol
exact_mass: 140.058577502 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 49.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: DIMIRACETAM is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Dimiracetam is a nootropic drug of the racetam family, derivatives of which may have application in the treatment of neuropathic pain.
Compound: Desoxyfructo-serotonin
SMILES: O=C([C@@H](O)[C@H](O)[C@H](O)CO)CNCCc1c2c(ccc(c2)O)[nH]c1
InChIKey: CKNYSJONUIBYCK-BZUAXINKSA-N
Synonyms: Desoxyfructo-serotonin, Deoxyfructo-serotonin, Desoxyfructosylserotonin, 57003-86-8, ZAY677NEC4, D-Fructose, 1-deoxy-1-((2-(5-hydroxy-1H-indol-3-yl)ethyl)amino)-, 1-Deoxy-1-((2-(5-hydroxy-1H-indol-3-yl)ethyl)amino)-D-fructose, 1-Deoxy-1-[[2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]-D-fructose, 1-Deoxy-1-{[2-(5-hydroxy-1H-indol-3-yl)ethyl]amino}-D-fructose, D-Fructose, 1-deoxy-1-[[2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]-, RefChem:907566, 1-desoxy-(5-hydroxytryptamino)-D-fructose, (3S,4R,5R)-3,4,5,6-tetrahydroxy-1-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]hexan-2-one, SCHEMBL6151564, SCHEMBL29823130, DTXSID90972500, 1-Desoxy-1-(5-hydroxytryptamino)-D-fructose, Q10854754
Theoretical properties:
molecular_formula: C16H22N2O6
molecular_weight: 338.36 g/mol
exact_mass: 338.14778643 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 9
heavy_atom_count: 24
topological_polar_surface_area: 146 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Desoxyfructo-serotonin is a leprostatic agent.
Compound: 3-PENTANOL
SMILES: OC(CC)CC
InChIKey: AQIXEPGDORPWBJ-UHFFFAOYSA-N
Synonyms: 3-PENTANOL, 584-02-1, Pentan-3-ol, Diethyl carbinol, Pentanol-3, 3-Pentyl alcohol, 1-Ethyl-1-propanol, NSC 8654, MFCD00004574, (C2H5)2CHOH, X4ELC182I5, NSC-8654, 3-Pentyl--d5 Alcohol, Diethylcarbinol, EINECS 209-526-7, BRN 1730964, UNII-X4ELC182I5, AI3-24335, 144032-75-7, 3-Pentanol, 98%, 3-PENTANOL [MI], SCHEMBL5341, SCHEMBL22505, SCHEMBL31194, 4-01-00-01662 (Beilstein Handbook Reference), CHEMBL47100, SCHEMBL248124, SCHEMBL269885, SCHEMBL580283, SCHEMBL897485, orb3027150, QSPL 143, SCHEMBL2589777, SCHEMBL8840889, SCHEMBL9021322, WLN: QY2&2, DTXSID8060400, SCHEMBL11318252, CHEBI:77519, NSC8654, AKOS000248912, EBC-618118, HY-W087988, MSK169631-100M, SB83759, UN 2706, 3-Pentanol, purum, >=98.0% (GC), DA-66569, PD158426, 3-Pentanol Solution in Methanol, 100ug/mL, CS-0128838, NS00022425, P0057, EN300-108903, G75794, F358049, Q590622
Theoretical properties:
molecular_formula: C5H12O
molecular_weight: 88.15 g/mol
exact_mass: 88.088815002 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 6
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 116 °C
melting_point: -8 °C
density: Relative density (water = 1): 0.8
solubility: Solubility in water, g/100ml at 30 °C: 5.5 (moderate)
flash_point: 30 °C c.c.
vapor_pressure: 8.77 [mmHg]
Descriptions:
pubchem: Pentan-3-ol is a secondary alcohol that is pentane substituted by a hydroxy group at position 3. It is produced by plants and is a component of emitted insect sex pheromones. It has a role as a pheromone, a biomarker, a fuel additive and a plant metabolite. It is a pentanol and a secondary alcohol.
chebi: A secondary alcohol that is pentane substituted by a hydroxy group at position 3. It is produced by plants and is a component of emitted insect sex pheromones.
chembl: 3-PENTANOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 3-Pentanol is a secondary alcohol and one of the eight isomers of amyl alcohol. It is found naturally and has a role as an insect pheromone.
Compound: Pyrazine-2-carboxylic acid
SMILES: O=C(O)c1nccnc1
InChIKey: NIPZZXUFJPQHNH-UHFFFAOYSA-N
Synonyms: Pyrazine-2-carboxylic acid, 2-Pyrazinecarboxylic acid, 98-97-5, pyrazinoic acid, pyrazinecarboxylic acid, Paradiazinecarboxylic acid, pyrazinemonocarboxylic acid, NSC-13146, CHEBI:71311, DTXSID30243367, 2WB23298SP, RefChem:177455, CHEBI:48345, DTXCID30165858, 202-718-1, Pyrazinic acid, 2-Carboxypyrazine, 2-Pyrazine carboxylic acid, 2-Pyrazinoic acid, Piazinecarboxylic acid, MFCD00006130, pyrazinoate, PYRAZINE CARBOXYLIC ACID, NSC 13146, pyrazin-2-carboxylic acid, CHEMBL613, MLS000069596, NSC13146, SMR000059041, Pyrazine-2-carboxylicacid, pyrazinoicacid, Pyrazoic acid, UNII-2WB23298SP, 2-pyrazinic acid, Pyrazine-2-carboxylic Acid; Pyrazinamide Imp. A (EP); Pyrazinamide Impurity A, VGL, EINECS 202-718-1, 2-Pyrazinecarboxylic, Pyrazinamide Impurity A, pyrazine-carboxylic acid, Opera_ID_935, pyrazine 2-carboxylic acid, Epitope ID:613402, 2- carboxylic acid pyrazine, SCHEMBL23757, PYRAZINOIC ACID [MI], Pyrazinecarboxylic acid, 99%, orb1310486, SCHEMBL2439990, SCHEMBL2536804, SCHEMBL3278665, SCHEMBL7408842, SCHEMBL29651929, NIPZZXUFJPQHNH-UHFFFAOYSA-, HMS2234J12, HMS3371F05, 1,4-DIAZINECARBOXYLIC ACID, CS-M0892, NSC27192, STR06281, BDBM50216541, CX1040, EBC-03185, NSC-27192, SBB000051, STK802305, AKOS000119670, AC-2442, FP15650, PB27363, PS-3389, BP-30070, HY-76353, SY001166, DB-025265, NS00041381, P0940, ST50213930, T0569, EN300-19900, C19915, Pyrazinecarboxylic acid, purum, >=98.0% (T), AB-131/40186434, F066244, Q7263414, Pyrazinamide Imp. A (EP),Pyrazine-2-carboxylic Acid, F2191-0112, Z104476002, InChI=1/C5H4N2O2/c8-5(9)4-3-6-1-2-7-4/h1-3H,(H,8,9), Pyrazinamide EP Impurity A(2-Pyrazinecarboxylic Acid)(Discontinued,See C4X-14123)
Theoretical properties:
molecular_formula: C5H4N2O2
molecular_weight: 124.10 g/mol
exact_mass: 124.027277375 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 9
topological_polar_surface_area: 63.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Pyrazine-2-carboxylic acid is the parent compound of the class of pyrazinecarboxylic acids, that is pyrazine bearing a single carboxy substituent. The active metabolite of the antitubercular drug pyrazinamide. It has a role as an antitubercular agent and a drug metabolite. It is a conjugate acid of a pyrazine-2-carboxylate.
chebi: The parent compound of the class of pyrazinecarboxylic acids, that is pyrazine bearing a single carboxy substituent. The active metabolite of the antitubercular drug pyrazinamide.
chembl: PYRAZINOIC ACID is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Pyrazinoic acid is a pyrazinamide metabolite.
Compound: Prodilidine
SMILES: O=C(OC1(c2ccccc2)C(N(C)CC1)C)CC
InChIKey: LUKSBMJXPCFBKO-UHFFFAOYSA-N
Synonyms: Prodilidine, Prodilidina, Prodilidine [INN], Prodilidinum, 3734-17-6, Prodilidinum [INN-Latin], 1,2-Dimethyl-3-phenyl-3-pyrrolidyl propionate, Prodilidina [INN-Spanish], UNII-P67JPY18WD, P67JPY18WD, BRN 1431215, 1,2-Dimethyl-3-phenyl-3-pyrrolidinol propionate (ester), A-1981, CI-427, Propionic acid, 1,2-methyl-3-phenyl-3-pyrrolidinyl ester, DTXSID30863261, 5-21-02-00386 (Beilstein Handbook Reference), 3-Pyrrolidinol, 1,2-dimethyl-3-phenyl-, propionate, Prodilidinum (INN-Latin), Prodilidina (INN-Spanish), RefChem:176153, DTXCID30811909, SCHEMBL26140, orb2815233, CHEMBL2110974, 1,2-Dimethyl-3-phenylpyrrolidin-3-yl propanoate, Q7247621
Theoretical properties:
molecular_formula: C15H21NO2
molecular_weight: 247.33 g/mol
exact_mass: 247.157228913 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 18
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: PRODILIDINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Prodilidine is an opioid analgesic which is a ring-contracted analogue of prodine. It has around the same analgesic efficacy as codeine, but is only around 1/3 the potency (100mg prodilidine is equivalent to 3mg oral morphine). It has little abuse potential.