JAZL/ChemGist-CHON huggingface dataset:
Compound: 1,3-Diethyl-1,3-diphenylurea
SMILES: O=C(N(c1ccccc1)CC)N(c2ccccc2)CC
InChIKey: PZIMIYVOZBTARW-UHFFFAOYSA-N
Synonyms: 1,3-Diethyl-1,3-diphenylurea, 85-98-3, Centralite, N,N'-Diethylcarbanilide, Ethyl centralite, Centralite I, Carbamite, N,N'-Diethyl-N,N'-diphenylurea, sym-Diethyldiphenylurea, Centralite-1, Bis(N-ethyl-N-phenyl)urea, Centralite 1, Urea, N,N'-diethyl-N,N'-diphenyl-, USAF EK-1047, Carbanilide, N,N'-diethyl-, 4169Z9SDJG, DTXSID8025040, NSC-28779, NSC-44038, DTXCID705040, diethyldiphenylurea, RefChem:821900, 201-645-2, s-Diethyldiphenylurea, N,N-Diethylcarbanilide, 1,3-Diethyldiphenylurea, MFCD00035794, Urea, 1,3-diethyl-1,3-diphenyl-, NSC 44038, Bis-(N-ethyl-N-fenyl)mocovina, 1,3-diethyl-1,3-diphenyl-urea, 1,3-Diethyl-1,3-difenylmocovina, Centralite1, Carbanilide,N'-diethyl-, WLN: 2NR&VN2&R, Urea,3-diethyl-1,3-diphenyl-, Urea,N'-diethyl-N,N'-diphenyl-, CCRIS 4618, EINECS 201-645-2, Bis-(N-ethyl-N-fenyl)mocovina [Czech], BRN 2751977, UNII-4169Z9SDJG, 1,3-Diethyl-1,3-difenylmocovina [Czech], AI3-01942, Diethylcarbanilide, 1,3-Diethylcarbanilide, EC 201-645-2, MLS002415749, SCHEMBL263716, CHEMBL1566472, PZIMIYVOZBTARW-UHFFFAOYSA-, N,N'-Diphenyl-N,N'-diethylurea, HMS3039F11, 1,3-diethyl-1,3-di(phenyl)urea, NSC28779, NSC44038, Tox21_200369, N,N'-DIETHYLCARBANILIDE [MI], N-ethyl(ethylphenylamino)-N-benzamide, AKOS015913312, CS-W010105, MSK165652-100A, 1,3-Diethyl-1,3-diphenylurea, 99%, CAS-85-98-3, NCGC00091392-01, NCGC00091392-02, NCGC00257923-01, AS-59399, SMR001370912, SY291654, DB-056891, D0485, NS00007782, ST51038243, D70352, F791028, Q5062193, 1,3-Diethyl-1,3-diphenylurea Solution in Acetonitrile, 100ug/mL, InChI=1/C17H20N2O/c1-3-18(15-11-7-5-8-12-15)17(20)19(4-2)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3
Theoretical properties:
molecular_formula: C17H20N2O
molecular_weight: 268.35 g/mol
exact_mass: 268.157563266 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 4
heavy_atom_count: 20
topological_polar_surface_area: 23.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 617 to 626 °F at 760 mmHg (NTP, 1992)
melting_point: 174 °F (NTP, 1992)
density: 1.12 at 68 °F (NTP, 1992) - Denser than water; will sink
solubility: less than 1 mg/mL at 70.7 °F (NTP, 1992)
flash_point: 302 °F (NTP, 1992)
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Ethyl centralite is an organic compound. Its chemical name is N,N′-diethyl-N,N′-diphenylurea. The molecular formula of ethyl centralite is C17H20N2O. This compound has important uses in industry and forensics. The structure of ethyl centralite includes two phenyl groups (aromatic rings) attached to a central urea group. There are also ethyl groups (−C2H5) bound to the nitrogen atoms of the urea. Its primary use is as a stabilizer in double and triple-base smokeless powders.
Compound: Adipamide
SMILES: O=C(N)CCCCC(=O)N
InChIKey: GVNWZKBFMFUVNX-UHFFFAOYSA-N
Synonyms: Adipamide, 628-94-4, HEXANEDIAMIDE, Adipic diamide, Adipic acid amide, Adipic acid diamide, 1,4-Butanedicarboxamide, NCI-C02095, 40DRU033OW, DTXSID4020032, NSC-7623, DTXCID7032, RefChem:553047, 211-062-5, MFCD00008045, butane-1,4-dicarboxamide, 1,6-hexanediamide, CCRIS 5883, HSDB 5510, NSC 7623, EINECS 211-062-5, BRN 1762331, UNII-40DRU033OW, AI3-15470, Adipamide, 98%, ADIPAMIDE [HSDB], AdipinsA currencyurediamid, WLN: ZV4VZ, 4-02-00-01972 (Beilstein Handbook Reference), SCHEMBL125606, SCHEMBL5133636, SCHEMBL7354572, CHEMBL1416640, GVNWZKBFMFUVNX-UHFFFAOYSA-, NSC7623, CHEBI:165524, Tox21_200347, LMFA08010017, SBB040916, STL280450, AKOS000269049, NCGC00091227-01, NCGC00091227-02, NCGC00257901-01, AS-11061, CAS-628-94-4, ST092324, SY049378, DB-054320, A0160, CS-0149939, NS00020323, W18552, Q4115289, D4733C63-3C78-4F1E-B531-6C2C98EC3F28, InChI=1/C6H12N2O2/c7-5(9)3-1-2-4-6(8)10/h1-4H2,(H2,7,9)(H2,8,10), 9EE
Theoretical properties:
molecular_formula: C6H12N2O2
molecular_weight: 144.17 g/mol
exact_mass: 144.089877630 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 10
topological_polar_surface_area: 86.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: PLATES
color: PLATES
melting_point: 428 °F (NTP, 1992)
solubility: Slightly soluble (NTP, 1992)
Descriptions:
pubchem: Adipamide is a fatty amide.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Adipamide is the organic compound with the formula (CH2CH2C(O)NH2)2.  It is a white solid.  The dominant commercial interest in adipamides is related to their presence in nylons.
Adipamide is formed by treating dimethyl adipate with concentrated ammonia.
Compound: Aminoethylpiperazine
SMILES: N1(CCNCC1)CCN
InChIKey: IMUDHTPIFIBORV-UHFFFAOYSA-N
Synonyms: Aminoethylpiperazine, 1-AMINOETHYLPIPERAZINE, monoaminoethylpiperazine, RefChem:829028, 1-MAEP, 140-31-8, N-(2-Aminoethyl)piperazine, 1-(2-Aminoethyl)piperazine, N-Aminoethylpiperazine, 1-Piperazineethanamine, 2-(piperazin-1-yl)ethanamine, 2-piperazin-1-ylethanamine, Piperazineethanamine, 1-Piperazineethylamine, Piperazine, 1-(2-aminoethyl)-, USAF DO-46, 2-Piperazinylethylamine, 2-(1-Piperazinyl)ethylamine, 2-Piperazin-1-ylethylamine, 2-(piperazin-1-yl)ethan-1-amine, MFCD00005971, NSC 38968, N-(Aminoethyl)piperazine, MLS000736991, DTXSID2021997, N-(.beta.-Aminoethyl)piperazine, NSC-38968, I86052F9F6, 1-[2-Aminoethyl]piperazine, 28631-79-0, DTXCID401997, CAS-140-31-8, N-(beta-Aminoethyl)piperazine, CCRIS 6678, HSDB 5630, EINECS 205-411-0, UN2815, 4-(2-aminoethyl)piperazine, BRN 0104363, AI3-52274, UNII-I86052F9F6, 2-aminoethylpiperazine, n-aminoethyl piperazine, 2-aminoethyl piperazine, N-2-aminoethylpiperazine, EC 205-411-0, 2-piperazin-1-yl-ethylamine, n-(2-aminoethyl) piperazine, SCHEMBL17210, N-(2-amino ethyl)piperazine, N-(2-aminoethyl)-piperazine, piperazine, N-2-aminoethyl-, WLN: T6M DNTJ D2Z, 1-(2-aminoethyl) piperazine, 1-(2-aminoethyl)-piperazine, 5-23-01-00257 (Beilstein Handbook Reference), N-(beta-aminoethyl)-piperazine, 1-(2-aminoethyl)- piperazine, CHEMBL209790, SCHEMBL1098167, SCHEMBL1578619, SCHEMBL8765274, SCHEMBL9326124, D.E.H. 39 (Salt/Mix), 2-(1-Piperazinyl)ethanamine #, PIPERAZINEETHANAMINE, 1-, N-(2-AMINOETHYL)PYPERAZINE, 1-(2-Aminoethyl)piperazine, 99%, ALBB-021351, NSC38968, Tox21_202230, Tox21_302922, BBL011596, SBB004229, STL163329, AKOS000118842, EBC-152242, FA75429, LF-0556, UN 2815, NCGC00249192-01, NCGC00256327-01, NCGC00259779-01, BP-14037, SMR000393948, N-(2-AMINOETHYL)PIPERAZINE [HSDB], DB-016170, A0304, NS00004675, ST45255378, EN300-17952, N-Aminoethylpiperazine [UN2815]  [Corrosive], F079259, Q3887815, Z57127897, F2191-0297, InChI=1/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H
Theoretical properties:
molecular_formula: C6H15N3
molecular_weight: 129.20 g/mol
exact_mass: 129.126597491 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 9
topological_polar_surface_area: 41.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Light-colored liquid
color: Light-colored liquid
boiling_point: 428 °F at 760 mmHg (USCG, 1999)
melting_point: -2 °F (USCG, 1999)
density: 0.9852 at 68 °F (USCG, 1999) - Less dense than water; will float
solubility: Soluble in water
flash_point: 200 °F (USCG, 1999)
vapor_pressure: 0.04 [mmHg]
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Aminoethylpiperazine (AEP) is a derivative of piperazine. This ethyleneamine contains three nitrogen atoms; one primary, one secondary and one tertiary. It is a corrosive organic liquid and can cause second or third degree burns. Aminoethylpiperazine can also cause pulmonary edema as a result of inhalation. It is REACH and TSCA registered.
Compound: 4-Piperidone
SMILES: O=C1CCNCC1
InChIKey: VRJHQPZVIGNGMX-UHFFFAOYSA-N
Synonyms: 4-Piperidone, 4-Piperidinone, 15WP1EA7UH, EINECS 255-481-1, UNII-15WP1EA7UH, .GAMMA.-PIPERIDINONE, DTXSID50194488, GAMMA-PIPERIDINONE, RefChem:100408, DTXCID60116979, 255-481-1, 4-piperidone (piperidin-4-one), its acetals, its amides, its carbamates, its salts, and salts of its acetals, its amides, and its carbamates, and any combination thereof, whenever the existence of such is possible., VRJHQPZVIGNGMX-UHFFFAOYSA-N, piperidin-4-one, 41661-47-6, 4-oxopiperidine, 4piperidone, 4-oxo-piperidine, piperid-4-one, 4-Piperidone, AldrichCPR, SCHEMBL5376, SCHEMBL83334, SCHEMBL3102511, SCHEMBL3109296, SCHEMBL8125294, SCHEMBL20183688, STR10461, MFCD00955709, STK501631, AKOS005170706, 4-PIPERIDINON(monohydrate hydrochloride), PD057831, DB-006899, 41979-39-9(HCI), CS-0053778, NS00031030, ST45174805, EN300-34087, Q3401775
Theoretical properties:
molecular_formula: C5H9NO
molecular_weight: 99.13 g/mol
exact_mass: 99.068413911 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 7
topological_polar_surface_area: 29.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 4-Piperidone is an organic compound with the molecular formula OC(CH2)4NH.  It can be viewed as a derivative of piperidine. 4-Piperidone is used as an intermediate in the manufacture of chemicals and pharmaceutical drugs. Substituted and dehydro derivatives of 4-piperidinone are intermediates in alkaloid syntheses.
The N-protonated derivative is typically isolated as the hydrate (HO)2C(CH2)4NH+2.
It is a List I chemical in the United States as it is a precursor to fentanyl.
It is also used in the synthesis of NLX-204 and F-15,599.
Compound: 1-Phenethyl-4-piperidone
SMILES: O=C1CCN(CCc2ccccc2)CC1
InChIKey: YDJXNYNKKXZBMP-UHFFFAOYSA-N
Synonyms: 1-Phenethyl-4-piperidone, 39742-60-4, 1-(2-phenylethyl)piperidin-4-one, N-phenethyl-4-piperidinone, 4-Piperidinone, 1-(2-phenylethyl)-, n-phenethyl-4-piperidone, 4-Piperidone, 1-phenethyl-, 1-(2-Phenylethyl)-4-Piperidinone, 1-(beta-Phenethyl)piperidone, NSC 74494, EINECS 254-613-5, CIS0S4O95K, BRN 0130302, NSC-74494, J83.625G, DTXSID30192826, 5-21-06-00425 (Beilstein Handbook Reference), RefChem:830911, DTXCID70115317, N-phenethyl-4-piperidone (NPP), 1-phenethylpiperidin-4-one, 1-(2-Phenethyl)-4-Piperidone, 1-(2-Phenylethyl)-4-piperidone, N-Phenethylpiperidin-4-one, MFCD00006193, 1-(beta-Phenethyl)-4-piperidone, UNII-CIS0S4O95K, 1-Phenethyl-piperidin-4-one, N-(2-Phenethyl)-4-Piperidone, NSC74494, phenethylpiperidin-4-one, 1-phenylethyl-4-piperidone, 1-Phenethyl-4-piperidinone, Oprea1_317085, SCHEMBL486687, 1-(.beta.-Phenethyl)piperidone, 1-Phenethyl-4-piperidone, 98%, HMS1614L13, N-(2-phenylethyl)-4-piperidinone, 1-(.beta.-Phenethyl)-4-piperidone, N-(beta-phenylethyl)-4-piperidinone, SBB057335, 4-oxo-1-(2-phenyl-ethyl)-piperidine, AKOS000167639, AC-7234, CS-W019878, BP-12535, DB-024415, DB-312291, NS00030659, P1107, ST50308518, SR-01000504718, Q6951396, SR-01000504718-1, F8881-6021
Theoretical properties:
molecular_formula: C13H17NO
molecular_weight: 203.28 g/mol
exact_mass: 203.131014166 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 15
topological_polar_surface_area: 20.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: N-Phenethyl-4-piperidinone (NPP) is a derivative of 4-piperidinone with the molecular formula C13H17NO. It is used as an intermediate in the manufacture of chemicals and pharmaceutical drugs such as fentanyl. 
Because of its possible use in the illicit manufacture of fentanyl, the United States Drug Enforcement Administration (DEA) placed NPP  under control as a List 1 Chemical in 2007. Both domestic sales and domestic importations are thus subject to DEA reporting requirements.
Compound: DODECYLBENZENE
SMILES: c1(ccccc1)CCCCCCCCCCCC
InChIKey: KWKXNDCHNDYVRT-UHFFFAOYSA-N
Synonyms: DODECYLBENZENE, 123-01-3, 1-Phenyldodecane, Benzene, dodecyl-, n-Dodecylbenzene, Laurylbenzene, Marlican, Dodecane, 1-phenyl-, Phenyldodecan, Dodecylbenzene, crude, DTXSID7026994, DTXCID706994, RefChem:135513, 204-591-8, Phenyldodecane, Dodecane, phenyl-, 1-dodecylbenzene, 29986-57-0, MFCD00008974, NSC 102805, NSC-4584, NSC-102805, A2AX003680, WLN: 12R, 1-Dodecylbenzene; 1-Phenyl-n-dodecane; 1-Phenyldodecane, Phenyldodecan [German], CAS-123-01-3, CCRIS 2291, HSDB 937, 1-Phenyldodecane; Laurylbenzene; n-Dodecylbenzene, EINECS 204-591-8, BRN 1909107, dodecyl-benzene, phenyl-dodecane, AI3-00435, Dodecane,phenyl-, UNII-A2AX003680, 1-Phenyldodecane, 97%, SCHEMBL33437, 4-05-00-01200 (Beilstein Handbook Reference), BENZENE,TETRAPROPYLENE-, SCHEMBL145792, SCHEMBL243225, SCHEMBL243226, SCHEMBL304859, orb1705724, SCHEMBL1336749, SCHEMBL1554130, SCHEMBL1717330, SCHEMBL7639550, CHEMBL3187866, SCHEMBL10494779, SCHEMBL15548856, SCHEMBL15563102, NSC4584, Tox21_201344, Tox21_303061, MSK000159, NSC102805, 1-Phenyldodecane, analytical standard, AKOS009031474, NCGC00164039-01, NCGC00164039-02, NCGC00256949-01, NCGC00258896-01, MS-20701, DB-041701, DB-244737, CS-0016030, D0988, D1074, NS00019424, Dodecylbenzene, hard type, mixture of isomers, A11965, Q414469
Theoretical properties:
molecular_formula: C18H30
molecular_weight: 246.4 g/mol
exact_mass: 246.234750957 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 11
heavy_atom_count: 18
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: COLORLESS LIQUID
color: COLORLESS LIQUID
odor: WEAK OILY ODOR
boiling_point: 627.8 °F at 760 mmHg (NTP, 1992)
melting_point: 19.4 °F (NTP, 1992)
density: 0.86 at 68 °F (USCG, 1999) - Less dense than water; will float
solubility: less than 1 mg/mL at 77 °F (NTP, 1992)
flash_point: 275 °F (NTP, 1992)
vapor_pressure: 211.97 mmHg (USCG, 1999)
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Dodecylbenzene is an organic compound with the formula C12H25C6H5. Dodecylbenzene is a colorless liquid with a weak odor and floats on water.
This colorless waxy solid consists of a dodecyl group (C12H25) attached to a phenyl group (C6H5). Dodecylbenzene is a precursor to sodium dodecylbenzenesulfonate, a surfactant that is a key ingredient of household laundry detergents, such as detergent powder.
Compound: ISOBUTYLAMINE
SMILES: NCC(C)C
InChIKey: KDSNLYIMUZNERS-UHFFFAOYSA-N
Synonyms: ISOBUTYLAMINE, 78-81-9, 2-methylpropan-1-amine, 1-Amino-2-methylpropane, 2-Methylpropylamine, Valamine, Monoisobutylamine, 1-Propanamine, 2-methyl-, iso-Butylamine, 2-Methylpropanamine, I-Butylamine, 2-Methyl-1-propanamine, 3-Methyl-2-propylamine, 2-Methyl-1-Aminopropane, 1H60H4LOHZ, NSC-8028, DTXSID9025459, FEMA NO. 4239, CHEBI:15997, RefChem:791647, DTXCID405459, 201-145-4, isobutyl amine, NSC 8028, MFCD00008146, iso-C4H9NH2, 2-methyl-1-propylamine, Isobutylamine, 99%, propane, 1-amino-2-methyl-, CCRIS 6250, HSDB 612, EINECS 201-145-4, UN1214, UNII-1H60H4LOHZ, isobutyl-amine, iso-butyl amine, AI3-24039, Valamine?, N-iso-butylamine, iBuNH2, Isobutylamine, 8CI, 2-methylpropyl amine, (2-methylpropyl)amine, i-BuNH2, 2-methylpropane-1-amine, 1-amino-2-methyl-propane, ISOBUTYLAMINE [MI], ISOBUTYLAMINE [FHFI], ISOBUTYLAMINE [HSDB], SCHEMBL16339, SCHEMBL26468, SCHEMBL43408, SCHEMBL50609, SCHEMBL95392, 2-Methyl-1-propanamine, 9CI, SCHEMBL1304958, SCHEMBL1508188, SCHEMBL5176960, SCHEMBL6335461, SCHEMBL6772352, SCHEMBL9853654, SCHEMBL11114898, WLN: Z1Y1&1, NSC8028, Isobutylamine, analytical standard, STR01259, AMINO-2-METHYL PROPANE, 1-, STL183318, AKOS000119607, EBC-627216, UN 1214, Isobutylamine, purum, >=98.0% (GC), DB-056335, I0095, NS00021357, EN300-20218, Isobutylamine [UN1214]  [Flammable liquid], C02787, F094648, Q416655, F2190-0360, InChI=1/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H
Theoretical properties:
molecular_formula: C4H11N
molecular_weight: 73.14 g/mol
exact_mass: 73.089149355 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 5
topological_polar_surface_area: 26 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
odor: Amine odor
boiling_point: 154 to 156 °F at 760 mmHg (NTP, 1992)
melting_point: -121 °F (NTP, 1992)
density: 0.739 at 68 °F (USCG, 1999) - Less dense than water; will float
solubility: Very soluble (NTP, 1992)
flash_point: 15 °F (NTP, 1992)
vapor_pressure: 100 mmHg at 65.8 °F (NTP, 1992)
Descriptions:
pubchem: 2-methylpropanamine is an alkylamine having isobutyl as the alkyl group. It has been isolated from Sambucus nigra (Elderberry). It has a role as a plant metabolite. It is a conjugate base of a 2-methylpropanaminium.
chebi: An alkylamine having isobutyl as the alkyl group. It has been isolated from <em>Sambucus nigra</em> (Elderberry).
wikipedia: Isobutylamine is an organic chemical compound (specifically, an amine) with the formula (CH3)2CHCH2NH2, and occurs as a colorless liquid. Isobutylamine is one of the four isomeric amines of butane, the others being n-butylamine, sec-butylamine and tert-butylamine. It is the decarboxylated form of the amino acid valine, and the product of the metabolism thereof by the enzyme valine decarboxylase.
SMILES: O=C(O)/C(/C#N)=C\c1ccc(O)cc1
InChIKey: AFVLVVWMAFSXCK-YVMONPNESA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A monohydroxycinnamic acid that is 4-hydroxycinnamic acid in which the hydrogen α- to the carboxy group is replaced by a cyano group. It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry for the analysis of peptides and oligonucleotides.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 3-HYDROXYPICOLINIC ACID
SMILES: O=C(O)c1ncccc1O
InChIKey: BRARRAHGNDUELT-UHFFFAOYSA-N
Synonyms: 3-HYDROXYPICOLINIC ACID, 874-24-8, 3-Hydroxypyridine-2-carboxylic acid, 3-Hydroxy-2-pyridinecarboxylic acid, XV7XP64JR5, CHEBI:64342, DTXSID80236320, RefChem:502587, DTXCID80158811, 212-859-0, MFCD00006294, 2-Pyridinecarboxylic acid, 3-hydroxy-, Pyridinecarboxylic acid, hydroxy-, 116357-04-1, CHEMBL1234326, 3-hydroxy-2-pyridine carboxylic acid, 3-Hydroxypicolinicacid, 3-Hydroxypicolinate, 3-Hydroxypicolinic acid, matrix substance for MALDI-MS, EINECS 212-859-0, hydroxypicolinic acid, 3-hydroxylpicolinic acid, 3-hydroxy picolinic acid, 3-Hydroxy-picolinic acid, UNII-XV7XP64JR5, NCIOpen2_001249, SCHEMBL78249, orb1301367, SCHEMBL7444717, SCHEMBL8924724, 3-Hydroxy-2-pyridinecarboxylate, 3-hydroxypyridine-2-carboxylate, SCHEMBL31356480, HY-Y0030A, 3-Hydroxypyridinium-2-carboxylate, CS-D1114, HY-Y0030, BBL100164, BDBM50122011, SBB006727, STL227625, AKOS005170696, 3-Hydroxy-2-pyridinecarboxylic acid #, EBC-152248, FH06201, PB46989, PS-3718, AC-26465, BP-12461, PD069985, SY017848, 3-Hydroxypyridine-2-carboxylic acid, 98%, DB-016012, CS-0899663, H0787, NS00014723, S6252, ST45174494, EN300-51029, C18620, 3-Hydroxypicolinic acid, purum, >=96.0% (T), AC-907/25014108, AF-399/40173370, F046828, Q10859486, Z608353738, 3-Hydroxypicolinic acid, matrix substance for MALDI-MS, >=99.0% (HPLC), Picolinic acid,3-hydroxy- (6CI,7CI,8CI),2-Carboxy-3-hydroxypyridine, MHW
Theoretical properties:
molecular_formula: C6H5NO3
molecular_weight: 139.11 g/mol
exact_mass: 139.026943022 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 10
topological_polar_surface_area: 70.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3-hydroxypicolinic acid is a monohydroxypyridine that is picolinic acid in which the hydrogen at position 3 is replaced by a hydroxy group. It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry for the analysis of oligonucleotides. It has a role as a MALDI matrix material. It is a monocarboxylic acid and a monohydroxypyridine.
chebi: A monohydroxypyridine that is picolinic acid in which the hydrogen at position 3 is replaced by a hydroxy group. It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry for the analysis of oligonucleotides.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 3-Hydroxy picolinic acid is a picolinic acid derivative and is a member of the pyridine family.  It is used as a matrix for nucleotides in MALDI mass spectrometry analyses and the synthesis of favipiravir.
Compound: Trisescaline
SMILES: O(c1c(OCC)cc(CCN)cc1OCC)CC
InChIKey: ZIZQSXJSBRQJEB-UHFFFAOYSA-N
Synonyms: Trisescaline, 3,4,5-triethoxyphenethylamine, 3,4,5-Triethoxybenzeneethanamine, CY38QQ97L2, 90109-63-0, Benzeneethanamine, 3,4,5-triethoxy-, 2-(3,4,5-Triethoxyphenyl)ethan-1-amine, TRIS (PSYCHEDELIC), UNII-CY38QQ97L2, CHEMBL355146, SCHEMBL20970954, DTXSID70658557, Q7843976
Theoretical properties:
molecular_formula: C14H23NO3
molecular_weight: 253.34 g/mol
exact_mass: 253.16779360 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 8
heavy_atom_count: 18
topological_polar_surface_area: 53.7 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: Trisescaline (TRIS), also known as trescaline or as 3,4,5-triethoxyphenethylamine, is a chemical compound of the phenethylamine and scaline families related to mescaline. It is the derivative of mescaline in which the three methoxy groups on the phenyl ring have been replaced with ethoxy groups.
In his book PiHKAL (Phenethylamines I Have Known and Loved) and other publications, Alexander Shulgin lists trisescaline's dose as greater than 240 mg orally and its duration as unknown. The drug produced no effects at tested doses of up to 240 mg orally.
Trisescaline produced no psychedelic-like behavioral effects in cats even at very high doses.
The chemical synthesis of trisescaline has been described.
Trisescaline was first described in the scientific literature by Shulgin and Peyton Jacob III in 1984. Subsequently, it was described in greater detail by Shulgin in PiHKAL in 1991.
Compound: Succinylmonocholine
SMILES: O=C(OCC[N+](C)(C)C)CCC(=O)O
InChIKey: JQLBLDAELQDYMK-UHFFFAOYSA-O
Synonyms: Succinylmonocholine, 5518-77-4, FU8UCR633Q, DTXSID30203683, Ethanaminium, 2-(3-carboxy-1-oxopropoxy)-N,N,N-trimethyl-, RefChem:186386, DTXCID60126174, 2-(3-carboxypropanoyloxy)ethyl-trimethylazanium, 2-((3-Carboxypropanoyl)oxy)-N,N,N-trimethylethan-1-aminium, CBDivE_013158, 2-[(3-Carboxypropanoyl)oxy]-N,N,N-trimethylethan-1-aminium, succinyl monocholine, SUCCINYLMONO CHOLINE, UNII-FU8UCR633Q, SCHEMBL3037579, CHEBI:188408, CHOLINE, HYDROGEN SUCCINATE, STL058910, AKOS005711320, NCGC00336634-01, SUCCINYLMONO CHOLINE [USP IMPURITY], AB00074222-01, AB00074222-03, Q311926, 2-[(3-carboxypropanoyl)oxy]-N,N,N-trimethylethanaminium, 2-(3-CARBOXY-1-OXOPROPOXY)-N,N,N-TRIMETHYLETHANAMINIUM
Theoretical properties:
molecular_formula: C9H18NO4+
molecular_weight: 204.24 g/mol
exact_mass: 204.12358306 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 7
heavy_atom_count: 14
topological_polar_surface_area: 63.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Succinylmonocholine is an acylcholine.
wikipedia: Succinylmonocholine is an ester of succinic acid and choline created by the metabolism of suxamethonium chloride.