JAZL/ChemGist-CHON huggingface dataset:
Compound: CP55940
SMILES: Oc1c(ccc(c1)C(CCCCCC)(C)C)[C@H]2[C@@H](CC[C@H](C2)O)CCCO
InChIKey: YNZFFALZMRAPHQ-SYYKKAFVSA-N
Synonyms: CP55940, CP-55940, CP55,940, CP 55,940, CP-55,940, 8YX8JK1BQG, KFY70972J5, J259.891D, CP 55940, 5-(1,1-Dimethylheptyl)-2-[5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]phenol, Phenol, 5-(1,1-dimethylheptyl)-2-((1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl)-, rel-, Phenol, 5-(1,1-dimethylheptyl)-2-(5-hydroxy-2-(3-hydroxypropyl)cyclohexyl)-, (1alpha,2beta,5alpha)-, 5-(1,1-Dimethylheptyl)-2-(5-hydroxy-2-(3-hydroxypropyl)cyclohexyl)phenol, RefChem:528895, 2-[(1r,2r,5r)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol, 83002-04-4, 83003-12-7, [3H]CP55940, 3-(2-hydroxy-4-(1,1-dimethylheptyl)phenyl)-4-(3-hydroxypropyl)cyclohexanol, Phenol,5-(1,1-dimethylheptyl)-2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-, rel-(-)-, (-)-CP-55940, SR-01000075740, UNII-8YX8JK1BQG, CP 56667, UNII-KFY70972J5, CP-56,667, 2-((1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl)-5-(2-methyloctan-2-yl)phenol, Phenol, 5-(1,1-dimethylheptyl)-2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-, YNZFFALZMRAPHQ-SYYKKAFVSA-N, DTXSID401017713, 9GF, PHENOL, 5-(1,1-DIMETHYLHEPTYL)-2-((1R,2R,5R)-5-HYDROXY-2-(3-HYDROXYPROPYL)CYCLOHEXYL)-, (+/-)-CP 55940, Lopac-C-1112, Lopac0_000189, GTPL730, GTPL734, ChEMBL_75020, MLS002153159, orb610292, CHEMBL48552, SCHEMBL120410, CHEMBL559612, SCHEMBL29357432, DTXSID80875516, HMS2236E04, HMS3649D17, BDBM50072775, NSC792743, PDSP2_000199, PDSP2_000671, AKOS024458710, CCG-204284, LP00189, NSC-792743, SDCCGSBI-0050177.P002, NCGC00015212-01, NCGC00024896-02, NCGC00024896-03, NCGC00024896-04, NCGC00024896-05, SMR001230653, CP-55940 [(-)-AC],XIV, CP-55940, >98% (HPLC), powder, EU-0100189, C 1112, (+-)-CP 55940, (+/-)-CP 55,940, (+/-)-CP-55940, SR-01000597481, CP-55940, (+/-)-, SR-01000075740-1, SR-01000075740-4, SR-01000597481-1, (1r,3r,4r)-3-[2-hydroxy-4-(1,1-dimethylheptyl)phenyl]-4-(3-hydroxypropyl)cyclohexan-1-ol, 5-(1,1-Dimethyl-heptyl)-2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxy-propyl)-cyclohexyl]-phenol, rel-5-(1,1-dimethylheptyl)-2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-phenol, 5-(1,1-Dimethyl-heptyl)-2-[(4R,6R)-5-hydroxy-2-((R)-3-hydroxy-propyl)-cyclohexyl]-phenol, PHENOL, 5-(1,1-DIMETHYLHEPTYL)-2-(5-HYDROXY-2-(3-HYDROXYPROPYL)CYCLOHEXYL)-, (1.ALPHA.,2.BETA.,5.ALPHA.)-
Theoretical properties:
molecular_formula: C24H40O3
molecular_weight: 376.6 g/mol
exact_mass: 376.29774513 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 10
heavy_atom_count: 27
topological_polar_surface_area: 60.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: The (−)-enantiomer of CP-55940.
chembl: CP-55940 is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: CP 55,940 is a synthetic cannabinoid which mimics the effects of naturally occurring THC (one of the psychoactive compounds found in cannabis). CP 55,940 was created by Pfizer in 1974 but was never marketed. It is currently used as a research tool to study the endocannabinoid system.
SMILES: O=C(O)CCCCCCC/C=C\C/C=C\CCCCC
InChIKey: OYHQOLUKZRVURQ-HZJYTTRNSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An octadecadienoic acid in which the two double bonds are at positions 9 and 12 and have <i>Z</i> (<i>cis</i>) stereochemistry.
chembl: LINOLEIC ACID is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
SMILES: O=C(OCCCCCCCCC(=O)O)/C=C(/C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@H]([C@@H](O)C)C)[C@H]([C@H]1O)O)\C
InChIKey: MINDHVHHQZYEEK-HBBNESRFSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An α,β-unsaturated ester resulting from the formal condensation of the alcoholic hydroxy group of 9-hydroxynonanoic acid with the carboxy group of (2<i>E</i>)-4-[(2<i>S</i>)-tetrahydro-2<em>H</em>-pyran-2-yl]-3-methylbut-2-enoic acid in which the tetrahydropyranyl ring is substituted at positions 3 and 4 by hydroxy groups and at position 5 by a {(2<i>S</i>,3<i>S</i>)-3-[(2<i>S</i>,3<i>S</i>)-3-hydroxybutan-2-yl]oxiran-2-yl}methyl group. Originally isolated from the Gram-negative bacterium <em>Pseudomonas fluorescens</em>, it is used as a topical antibiotic for the treatment of Gram-positive bacterial infections.
chembl: MUPIROCIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
SMILES: O=C(O)CCC/C=C/1\O[C@H]2C[C@@H](O)[C@@H]([C@H]2C1)/C=C/[C@@H](O)CCCCC
InChIKey: KAQKFAOMNZTLHT-OZUDYXHBSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: EPOPROSTENOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
Compound: Tetraethylammonium
SMILES: [N+](CC)(CC)(CC)CC
InChIKey: CBXCPBUEXACCNR-UHFFFAOYSA-N
Synonyms: Tetraethylammonium, tetraethylazanium, N,N,N-Triethylethanaminium, Tetramon, Tetrylammonium, 66-40-0, TETRAETHYLAMMONIUM ION, AMMONIUM, TETRAETHYL-, Ethanaminium, N,N,N-triethyl-, 5AV7G7EIEE, Tetraethylammonium cation, NSC-156315, NSC-102778, DTXSID2045024, CHEBI:44296, Ion, Tetraethylammonium, RefChem:896989, DTXCID0025024, Tetraetilammonio, Tetraetilammonio [Italian], tetraethylamine, UNII-5AV7G7EIEE, BRN 1738225, CHEMBL9324, 4-04-00-00331 (Beilstein Handbook Reference), [14C]TEA, [14C]-TEA, tetraethyl ammonium, Montelukast Impurity N6, Lopac-T-2265, SCHEMBL16267, SCHEMBL472138, NEt4(+), GTPL2343, GTPL4575, SCHEMBL1761090, CBXCPBUEXACCNR-UHFFFAOYSA-N, [NEt4](+), TETRAETHYLAMMONIUM ION(1+), DEA97778, DEA97779, Ethanaminium,N,N-triethyl-, acetate, BDBM50149890, NSC152122, NSC156315, STL281844, AKOS002264960, Tetraethylammonium Fluoride .X Hydrate, CCG-205259, DB08837, NCGC00016008-01, NCGC00016008-02, NCGC00016008-03, NCGC00016008-06, NCGC00162361-01, NS00068416, ST50189819, C07512, Q410728, Ammonium, dodeca-.mu.-chlorohexachlorohexatantalate(2-)(2:1), octahedro-, InChI=1/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+, Ethanaminium,N,N-triethyl-, dodeca-.mu.-chlorohexachlorohexatantalate(2-) octahedro (2:1)
Theoretical properties:
molecular_formula: C8H20N+
molecular_weight: 130.25 g/mol
exact_mass: 130.159574642 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 4
heavy_atom_count: 9
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: Soluble in water.
Descriptions:
pubchem: Tetraethylammonium is a quaternary ammonium ion.
chembl: TETRYLAMMONIUM is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Tetraethylammonium (TEA) is a quaternary ammonium cation with the chemical formula [(CH3CH2)4N]+, consisting of four ethyl groups (−CH2CH3 or −C2H5, often abbreviated as −Et) attached to a central nitrogen atom. It is a counterion used in the research laboratory to prepare lipophilic salts of inorganic anions. It is used similarly to tetrabutylammonium, the difference being that its salts are less lipophilic, more easily crystallized and more toxic.
Tetraethylammonium is a potassium channel blocker. It inhibits the return to the resting potential of action potentials in neurons by binding to the voltage-gated potassium channels in nerve cell membranes and blocking the passage of potassium ions (responsible for the repolarization of an action potential) out of the neuron.
Compound: agmatine
SMILES: N=C(NCCCCN)N
InChIKey: QYPPJABKJHAVHS-UHFFFAOYSA-N
Synonyms: agmatine, 1-(4-Aminobutyl)guanidine, 306-60-5, (4-Aminobutyl)guanidine, N-(4-aminobutyl)guanidine, 1-Amino-4-guanidobutane, guanidine, (4-aminobutyl)-, 2-(4-aminobutyl)guanidine, (4-Aminobutyl) guanidine, 70J407ZL5Q, NSC-56332, 1-Amino-4-guanidinobutane, DTXSID0040961, CHEBI:17431, RefChem:110174, 1 Amino 4 guanidinobutane, DTXCID8020961, 206-187-7, Argmatine, N-4-Aminobutylguanidine, 1,4-Butanediamine, N-(aminoiminomethyl)-, 4-Guanidino-1-butanamine, CHEMBL58343, AGMATINE SULFATE ENDOGENOUS AGONIST AT, agmatinium, AG2, Guanidine, (4-aminobutyl)- (8CI)(9CI), EINECS 206-187-7, NSC 56332, UNII-70J407ZL5Q, .Agmatin, Spectrum_001656, Tocris-0842, SpecPlus_000500, AGMATINE [MI], Spectrum2_001608, Spectrum4_001905, Spectrum5_000590, Lopac-A-7127, (4-aminobutyl)-Guanidine, AGMATINE [WHO-DD], bmse000063, bmse000812, bmse000936, 1, N-(aminoiminomethyl)-, Lopac0_000060, SCHEMBL19647, US8633208, Agmatine, KBioGR_002496, KBioGR_002550, KBioSS_002136, KBioSS_002559, Agmatine sulfate, 90.0%+, DivK1c_006596, SCHEMBL195497, SPBio_001615, CS-WAA0304, GTPL4127, orb1689951, SCHEMBL1886387, SCHEMBL1886389, SCHEMBL5149959, SCHEMBL9391818, BDBM85213, KBio1_001540, KBio2_002136, KBio2_002550, KBio2_004704, KBio2_005118, KBio2_007272, KBio2_007686, KBio3_003028, NSC_199, cMAP_000079, NSC56332, EBC-44054, EX-A14866, AKOS006230062, AKOS015894488, CCG-204155, DB08838, SDCCGMLS-0066765.P001, SDCCGSBI-0050048.P003, N-(aminoiminomethyl)-1,4-Butanediamine, NCGC00015083-01, NCGC00015083-02, NCGC00015083-03, NCGC00015083-04, NCGC00015083-05, NCGC00015083-06, NCGC00015083-10, NCGC00024820-01, NCGC00024820-02, NCGC00024820-03, NCGC00024820-04, CAS_306-60-5, DB-068320, NS00000073, A-4001, C00179, EN300-150993, Q394317, BRD-K49738308-065-04-9, C4D19DE1-F243-434B-9E72-720B42C5AD40
Theoretical properties:
molecular_formula: C5H14N4
molecular_weight: 130.19 g/mol
exact_mass: 130.121846464 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 9
topological_polar_surface_area: 90.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 234-238 degress Celcius
Descriptions:
pubchem: Agmatine is a member of guanidines and a primary amino compound. It has a role as a mouse metabolite and an Escherichia coli metabolite. It is a conjugate base of an agmatinium(2+).
chembl: AGMATINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Agmatine, also known as 4-aminobutyl-guanidine, was discovered in 1910 by Albrecht Kossel. It is a chemical substance which is naturally created from the amino acid arginine. Agmatine has been shown to exert modulatory action at multiple molecular targets, notably: neurotransmitter systems, ion channels, nitric oxide (NO) synthesis, and polyamine metabolism and this provides bases for further research into potential pharmacological applications.
Compound: CYCLOHEXENE
SMILES: C1=CCCCC1
InChIKey: HGCIXCUEYOPUTN-UHFFFAOYSA-N
Synonyms: CYCLOHEXENE, 110-83-8, Tetrahydrobenzene, Cyclohex-1-ene, Benzene tetrahydride, 1,2,3,4-Tetrahydrobenzene, Benzenetetrahydride, Hexanaphthylene, Cykloheksen, Benzene, tetrahydro-, 3,4,5,6-Tetrahydrobenzene, 12L0P8F7GN, DTXSID9038717, NSC-24835, CHEBI:36404, RefChem:129655, DTXCID7018717, 203-807-8, 1-Cyclohexene, Zyklohexen, MFCD00001539, NSC 24835, 25012-94-6, Cykloheksen [Polish], cyclohexen, HSDB 1624, EINECS 203-807-8, UN2256, BRN 0906737, cylcohexene, UNII-12L0P8F7GN, cyclo hexene, cyclo-hexene, cyclohexane N, AI3-03146, CCRIS 8739, 2-cyclohexen, UN 2256, A1ADK, CYCLOHEXENE [MI], 1,3,4-Tetrahydrobenzene, WLN: L6UTJ, CYCLOHEXENE [HSDB], EC 203-807-8, SCHEMBL2397, SCHEMBL3005, SCHEMBL37642, SCHEMBL38897, 4-05-00-00218 (Beilstein Handbook Reference), CHEMBL16396, SCHEMBL128664, SCHEMBL129248, SCHEMBL130748, SCHEMBL132687, SCHEMBL133500, SCHEMBL209747, SCHEMBL224459, SCHEMBL321676, SCHEMBL395630, SCHEMBL449118, SCHEMBL452093, SCHEMBL453034, SCHEMBL3241416, SCHEMBL3628925, SCHEMBL6825022, SCHEMBL6860637, SCHEMBL6862011, SCHEMBL8647378, Cyclohexene, analytical standard, SCHEMBL17911642, NSC24835, MSK3551-100M, STL445673, AKOS000119959, AKOS025243963, BP-31020, FC145503, Cyclohexene [UN2256]  [Flammable liquid], Cyclohexene Solution in Methanol, 100ug/mL, NS00008978, EN300-19682, Cyclohexene, inhibitor-free, ReagentPlus(R), 99%, F094563, Q413328, F0001-0225, Z104474726, Cyclohexene, contains 100 ppm BHT as inhibitor, >=99.0%, InChI=1/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H
Theoretical properties:
molecular_formula: C6H10
molecular_weight: 82.14 g/mol
exact_mass: 82.078250319 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 6
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
odor: Sweet odor
boiling_point: 181 °F at 760 mmHg (NIOSH, 2024)
melting_point: -154 °F (NIOSH, 2024)
density: 0.81 (NIOSH, 2024) - Less dense than water; will float
solubility: Insoluble (NIOSH, 2024)
flash_point: 11 °F (NIOSH, 2024)
vapor_pressure: 67 mmHg (NIOSH, 2024)
Descriptions:
pubchem: Cyclohexene is a cycloalkene that is cylohexane with a single double bond.
chebi: A cycloalkene that is cylohexane with a single double bond.
chembl: CYCLOHEXENE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Cyclohexene is a hydrocarbon with the formula (CH2)4C2H2. It is a cycloalkene. At room temperature, cyclohexene is a colorless liquid with a sharp odor. Among its uses, it is an intermediate in the commercial synthesis of nylon.
Compound: FURA-2
SMILES: O=C(O)c1oc(-c2oc3cc(N(CC(=O)O)CC(=O)O)c(cc3c2)OCCOc4c(N(CC(=O)O)CC(=O)O)ccc(c4)C)nc1
InChIKey: YFHXZQPUBCBNIP-UHFFFAOYSA-N
Synonyms: FURA-2, 96314-98-6, FURA 2, TSN3DL106G, 2-(6-(BIS(CARBOXYMETHYL)AMINO)-5-(2-(2-(BIS(CARBOXYMETHYL)AMINO)-5-METHYLPHENOXY)ETHOXY)-2-BENZOFURANYL)-5-OXAZOLECARBOXYLIC ACID, DTXSID20242203, 5-Oxazolecarboxylic acid, 2-(6-(bis(carboxymethyl)amino)-5-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)-2-benzofuranyl)-, RefChem:141725, DTXCID80164694, Fura-2;Fura2, 2-[6-[bis(carboxymethyl)amino]-5-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]-1-benzofuran-2-yl]-1,3-oxazole-5-carboxylic acid, Fura-2 (sodium salt), Fura-2, pentasodium salt, 2-{6-[bis(carboxymethyl)amino]-5-(2-{2-[bis(carboxymethyl)amino]-5-methylphenoxy}ethoxy)-1-benzofuran-2-yl}-1,3-oxazole-5-carboxylic acid, UNII-TSN3DL106G, SCHEMBL28430, FURA-2 [MI], CHEMBL1206621, SCHEMBL29358759, SCHEMBL31517726, YFHXZQPUBCBNIP-UHFFFAOYSA-N, Q908761
Theoretical properties:
molecular_formula: C29H27N3O14
molecular_weight: 641.5 g/mol
exact_mass: 641.14930254 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 17
rotatable_bond_count: 17
heavy_atom_count: 46
topological_polar_surface_area: 251 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: Fura-2, an aminopolycarboxylic acid, is a ratiometric fluorescent dye which binds to free intracellular calcium.  It was the first widely used dye for calcium imaging, and remains very popular. Fura-2 is excited at 340 nm and 380 nm of light, and the ratio of the emissions at those wavelengths is directly related to the amount of intracellular calcium. Regardless of the presence of calcium, Fura-2 emits at 510 nm of light. The use of the ratio automatically cancels out confounding variables, such as variable dye concentration and cell thickness, making Fura-2 one of the most appreciated tools to quantify calcium levels. The high photon yield of fura-2 allowed the first real time (video rate) measurements of calcium inside living cells in 1986. More recently, genetically encoded calcium indicators based on spectral variants of the green fluorescent protein, such as Cameleons, have supplemented the use of Fura-2 and other small molecule dyes for calcium imaging, but Fura-2 remains faster.
SMILES: O=C(O)/C=C/c1ccccc1
InChIKey: WBYWAXJHAXSJNI-VOTSOKGWSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: The <i>E</i> (<i>trans</i>) isomer of cinnamic acid
chembl: CINNAMIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C1Nc2c(O)c3c(O)c(c4O[C@@](C(c4c3c(c2/C=N/N5CCN(C)CC5)O)=O)(OC=C[C@H](OC)[C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](C=CC=C1C)C)O)C)O)C)OC(=O)C)C)C)C
InChIKey: JQXXHWHPUNPDRT-KBVDROCUSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A member of the class of rifamycins that is a a semisynthetic antibiotic derived from <em>Amycolatopsis rifamycinica</em> (previously known as <em>Amycolatopsis mediterranei</em> and <em>Streptomyces mediterranei</em>).
SMILES: O=C(O)/C(=C\1/[C@H]2[C@]([C@@]3([C@H]([C@@]4([C@H]([C@@H]([C@H](O)CC4)C)CC3)C)[C@@H](C2)O)C)(C)C[C@@H]1OC(=O)C)/CCC=C(C)C
InChIKey: IECPWNUMDGFDKC-MZJAQBGESA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A steroid antibiotic that is isolated from the fermentation broth of <em>Fusidium coccineum</em>.
chembl: FUSIDIC ACID is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
SMILES: O=c1oc([C@@H]([NH3+])C(=O)[O-])c[nH]1
InChIKey: ASBGWPLVVIASBE-GSVOUGTGSA-N
Theoretical properties:
molecular_formula: C5H6N2O4
molecular_weight: 158.11 g/mol
exact_mass: 158.03275668 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 11
topological_polar_surface_area: 106 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: oxiracetam
SMILES: O=C1N(CC(C1)O)CC(=O)N
InChIKey: IHLAQQPQKRMGSS-UHFFFAOYSA-N
Synonyms: oxiracetam, 62613-82-5, CGP 21690E, ISF-2522, Oxiracetamum, CGP-21690E, GNF-PF-1005, P7U817352G, RefChem:168933, N06BX07, 2-(4-hydroxy-2-oxopyrrolidin-1-yl)acetamide, 4-Hydroxy-2-oxopyrrolidine-N-acetamide, Hydroxypiracetam, 1-Pyrrolidineacetamide, 4-hydroxy-2-oxo-, 4-Hydroxy-2-oxo-1-pyrrolidineacetamide, Oxiracetam(Random Configuration), ISF 2522, CT-848, MFCD00242951, DTXSID9045180, Neuromet, Oxiracetam (INN), NCGC00015768-02, Neuractiv, OXIRACETAM [INN], 4-Hydroxypiracetam, (+-)-Oxiracetam, 2-(4-HYDROXY-2-OXO-1-PYRROLIDINYL)ACETAMIDE, Oxiracetamum [INN-Latin], (R)-(+)-Oxiracetam, CCRIS 4221, Oxiracetam [INN:BAN], BRN 1529719, oxiractam, Oriest, UNII-P7U817352G, (+-)-4-Hydroxy-2-oxo-1-pyrrolidineacetamide, IHLAQQPQKRMGSS-UHFFFAOYSA-N, 1-Pyrrolidineacetamide, 4-hydroxy-2-oxo-, (+-)-, Oxiracetam (Standard), OXIRACETAM [MI], OXIRACETAM [JAN], 2-(4-hydroxy-2-oxo-pyrrolidin-1-yl)acetamide, OXIRACETAM [MART.], OXIRACETAM [WHO-DD], Lopac0_000933, CHEMBL36633, SCHEMBL526050, orb1309676, DTXCID7025180, HY-B1715R, CHEBI:134788, HMS3262L08, HMS3652J06, HMS3885B17, HMS5082N22, HY-B1715, MSK10890, Tox21_110218, Tox21_500933, AC-670, CS3412, EBC-04325, s4270, AKOS013252523, AB05478, CCG-205014, CS-8012, DB13601, FO26628, LP00933, SDCCGSBI-0050907.P002, 4-hydroxypyrrolidin-2-on-1-yl acetamide, NCGC00015768-03, NCGC00015768-04, NCGC00015768-07, NCGC00094242-01, NCGC00094242-02, NCGC00261618-01, 4-hydroxy-2-oxopyrrolidin-1-yl-acetamide, AS-11801, SY052708, 4-HYDROXY-2-OXO-PYRROLIDINACETAMIDE, CAS-62613-82-5, DB-054213, EU-0100933, NS00122220, O0398, SW220157-1, 2-(4-hydroxypyrrolidin-2-on-1-yl) acetamide, EN300-75437, D07346, O 3011, Q415099, SR-01000076046, 2-(4-hydroxy-2-oxopyrrolidin-1-yl)acetimidic acid, SR-01000076046-1, Z1178486698
Theoretical properties:
molecular_formula: C6H10N2O3
molecular_weight: 158.16 g/mol
exact_mass: 158.06914219 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 11
topological_polar_surface_area: 83.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Oxiracetam is an organonitrogen compound and an organooxygen compound. It is functionally related to an alpha-amino acid.
chembl: OXIRACETAM is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Oxiracetam (developmental code name ISF 2522) is a nootropic drug of the racetam family and a very mild stimulant. Several studies suggest that the substance is safe even when high doses are consumed for a long period of time. However, the mechanism of action of the racetam drug family is still a matter of research. Oxiracetam is not approved by Food and Drug Administration for any medical use in the United States.
Compound: Etiracetam
SMILES: O=C1N(C(C(=O)N)CC)CCC1
InChIKey: HPHUVLMMVZITSG-UHFFFAOYSA-N
Synonyms: Etiracetam, 33996-58-6, 2-(2-oxopyrrolidin-1-yl)butanamide, alpha-Ethyl-2-oxo-1-pyrrolidineacetamide, Etiracetamum, UCB-6474, DTXSID5046510, 230447L0GL, 1-Pyrrolidineacetamide, alpha-ethyl-2-oxo-, DTXCID3026510, RefChem:139255, UCB 6474, Etiracetam [INN], (R)-Levetiracetam, MFCD00868507, NCGC00165970-01, Etiracetamum [INN-Latin], CAS-33996-58-6, Levetiracetam Racemate, s1356, UNII-230447L0GL, (S)-2-(2-oxopyrrolidin-1-yl)butanamide, (alpha S)-alpha -(Ethyl-D3)-2-oxo-1-pyrrolidineacetamide (-)-Levetiracetam-D3 Keppra-D3, |A-Ethyl-2-oxo-1-pyrrolidineacetamide, Levetiracetam Impurity 2, (+-)-alpha-Ethyl-2-oxo-1-pyrrolidineacetamide, SCHEMBL373194, CHEMBL1400561, SCHEMBL16058913, HY-B0106A, CHEBI:176724, HMS3369E01, HMS3393D07, HMS3657M11, HMS5079N13, DEA76501, IVB22930, SYB85116, Tox21_112273, 2-(2-oxo-1-pyrrolidinyl)butanamide, EBC-13561, STL451019, a-ethyl-2-oxo-1-pyrrolidineacetamide, AKOS005066190, Tox21_112273_1, AB13957, DB11868, FE23190, SB47521, 2-(2-Oxo-pyrrolidin-1-yl)-butyramide, NCGC00165970-02, NCGC00186028-02, AS-16019, 2-(2-oxopyrrolidin-1-yl)butanimidic acid, alpha-ethyl-2-oxo-1-pyrrolidine acetamide, CS-0016496, NS00076338, 1-Pyrrolidineacetamide,a-ethyl-2-oxo-, (aR)-, E98663, EN300-297582, (.+/-.)-.alpha.-Ethyl-2-oxo-1-pyrrolidineacetamide, 1-PYRROLIDINEACETAMIDE, .ALPHA.-ETHYL-2-OXO-, Q15408406, Z1037380162, (+/-)-.ALPHA.-ETHYL-2-OXO-1-PYRROLIDINEACETAMIDE, (ALPHAS)-ALPHA-ETHYL-2-OXO-1-PYRROLIDINEACETAMIDE
Theoretical properties:
molecular_formula: C8H14N2O2
molecular_weight: 170.21 g/mol
exact_mass: 170.105527694 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 12
topological_polar_surface_area: 63.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Etiracetam is an organooxygen compound.
chembl: ETIRACETAM is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Etiracetam is a chemical compound belonging to the racetam family, which was developed as a nootropic drug. It is racemic; its biologically active enantiomeric form is levetiracetam, now marketed as an antiepileptic drug.