JAZL/ChemGist-CHON huggingface dataset:
Compound: 167394-39-0
SMILES: O1c2c(ccc(c2)CC(NCC)CC)OC1
InChIKey: IYZPKSQJPVUWRO-UHFFFAOYSA-N
Synonyms: 167394-39-0, 1,3-Benzodioxolyl-N-ethylbutanamine, N-Ethyl-1-(3,4-methylenedioxyphenyl)-2-butanamine, 1-(1,3-benzodioxol-5-yl)-N-ethylbutan-2-amine, 5Y22MYG54G, ETHYLBENZODIOXOLYLBUTANAMINE, 1,3-Benzodioxole-5-ethanamine, N,alpha-diethyl-, EBDB, ETHYL-J, UNII-5Y22MYG54G, SCHEMBL20975646, DTXSID90436778, SGA39439, AKOS015912073, [1-(1,3-Dioxaindan-5-yl)butan-2-yl](ethyl)amine, Q4545670, 1-(2H-1,3-Benzodioxol-5-yl)-N-ethylbutan-2-amine, 1,3-BENZODIOXOLE-5-ETHANAMINE, N,.ALPHA.-DIETHYL-
Theoretical properties:
molecular_formula: C13H19NO2
molecular_weight: 221.29 g/mol
exact_mass: 221.141578849 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 16
topological_polar_surface_area: 30.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: EBDB, also known as 1,3-benzodioxolyl-N-ethylbutanamine, 3,4-methylenedioxy-α,N-diethylphenethylamine, or ethyl-J, is a psychoactive drug of the phenethylamine, phenylisobutylamine, and MDxx families. It is the N-ethyl analogue of BDB (J) and the α-ethyl analogue of MDEA.
Compound: 75S5T5T7QX
SMILES: O1c2c(cc(OC)c(c2)CC(N)C)CC1C
InChIKey: XBHKBTCXRYPZMX-UHFFFAOYSA-N
Synonyms: 75S5T5T7QX, UNII-75S5T5T7QX, 99355-74-5, 6-(2-aminopropyl)-5-methoxy-2-methyl-2,3-dihydrobenzofuran, 1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propan-2-amine, F-2, 2,3-Dihydro-5-methoxy-alpha,2-dimethyl-6-benzofuranethanamine, 6-Benzofuranethanamine, 2,3-dihydro-5-methoxy-alpha,2-dimethyl-, F-2 (psychedelic), CHEMBL102877, F-2 (DRUG), SCHEMBL5292709, SCHEMBL29633086, 2,3-DIHYDRO-5-METHOXY-.ALPHA.,2-DIMETHYL-6-BENZOFURANETHANAMINE, 6-BENZOFURANETHANAMINE, 2,3-DIHYDRO-5-METHOXY-.ALPHA.,2-DIMETHYL-
Theoretical properties:
molecular_formula: C13H19NO2
molecular_weight: 221.29 g/mol
exact_mass: 221.141578849 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 16
topological_polar_surface_area: 44.5 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: F-2, also known as 6-(2-aminopropyl)-5-methoxy-2-methyl-2,3-dihydrobenzofuran or as benzofuran-2-methyl-5-methoxy-6-(2-aminopropane), is a chemical compound and possible psychedelic drug of the phenethylamine, amphetamine, and benzofuran families. It is the derivative of 6-APDB with a methyl group at the 2 position and a methoxy group at the 5 position of the benzofuran ring system.
Compound: Fulvene
SMILES: C1(C=CC=C1)=C
InChIKey: PGTKVMVZBBZCKQ-UHFFFAOYSA-N
Synonyms: Fulvene, 497-20-1, 5-methylene-1,3-cyclopentadiene, 19W699IKIE, CHEBI:51999, DTXSID30897602, RefChem:141628, DTXCID801326934, 5-methylidenecyclopenta-1,3-diene;fulvene, Fulven, fulveno, 5-methylidenecyclopenta-1,3-diene, 1,3-Cyclopentadiene, 5-methylene-, UNII-19W699IKIE, SCHEMBL67846, SCHEMBL4833433, PGTKVMVZBBZCKQ-UHFFFAOYSA-N, Q417595, InChI=1/C6H6/c1-6-4-2-3-5-6/h2-5H,1H
Theoretical properties:
molecular_formula: C6H6
molecular_weight: 78.11 g/mol
exact_mass: 78.0469501914 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:
Descriptions:
pubchem: Fulvene is an organic cyclic compound that consists of cyclopentadiene bearing a methylene substituent. The parent of the class of fulvenes.
chebi: An organic cyclic compound that consists of cyclopentadiene bearing a methylene substituent. The parent of the class of fulvenes.
wikipedia: Fulvenes are the class of hydrocarbon obtained by formally cross-conjugating one ring and methylidene through a common exocyclic double bond.
In addition to compounds with substituent group on the fulvene skeleton, structural analogs in this class include heteroatom replacements and variations of ring-size. Thus, methylenecyclopropene can be called triafulvene and cyclopropenone is an oxafulvene. Analogs in which certain ring carbons are replaced by other elements, sometimes entailing changes of the double-bonding pattern of the heterocyclic core as in dithiafulvene, lead to changes in the electronic properties of the ring.
Compound: 9005-27-0
SMILES: O1[C@H](OCCO)[C@H](OCCO)[C@@H](OCCO)[C@@H]([C@H]1COCCO)OCCO.O1[C@H](O)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O
InChIKey: DNZMDASEFMLYBU-RNBXVSKKSA-N
Synonyms: 9005-27-0, Venofundin, Volulyte, VetStarch, Hydroxyethylstarch, HYDROSTARCH, RefChem:789475, DTXSID3046829, 1GVO236S58, HES 130/0.4, HES-130/0.4, HYDROXYETHYL STARCH 130/0.4 Substitution, (2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis(2-hydroxyethoxy)oxan-2-yl]methoxy]ethanol, MFCD00131356, Hetastarch, Technical Grade, orb2938945, CHEMBL1730764, SCHEMBL28286620, DNZMDASEFMLYBU-RNBXVSKKSA-N, Hydroxyethyl starch (high Mw) CRS, C22H44O17, Hydroxyethyl starch (medium MW) CRS, AKOS030254900, G72626, (2S,3R,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol;2-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis(2-hydroxyethoxy)tetrahydropyran-2-yl]methoxy]ethanol
Theoretical properties:
molecular_formula: C22H44O17
molecular_weight: 580.6 g/mol
exact_mass: 580.25784993 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 10
hydrogen_bond_acceptor_count: 17
rotatable_bond_count: 17
heavy_atom_count: 39
topological_polar_surface_area: 267 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 2
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: Hydroxyethyl starch (HES/HAES), sold under the brand name Voluven among others, is a nonionic starch derivative, used as a volume expander in intravenous therapy. The use of HES on critically ill patients is associated with an increased risk of death and kidney problems.
HES is a general term and can be sub-classified according to average molecular weight, molar substitution, concentration, C2/C6 ratio and Maximum Daily Dose. The European Medicines Agency commenced in June 2013 the process of agreeing to reduced indications which was completed in October 2013. The process of full withdrawal in the EU was expected to complete in 2018.
Compound: Amtolmetin guacil
SMILES: O=C(c1ccc(C)cc1)c2n(c(CC(=O)NCC(=O)Oc3c(OC)cccc3)cc2)C
InChIKey: CWJNMKKMGIAGDK-UHFFFAOYSA-N
Synonyms: Amtolmetin guacil, 87344-06-7, amtolmetin guacyl, Artromed, Amtolmetine guacil, Amtolmetina guacilo, ST-679, Finrid, Amtolmetinum guacilum, DTXSID50236291, 323A00CRO9, RefChem:112362, DTXCID50158782, 2-Methoxyphenyl 2-(2-(1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl)acetamido)acetate, ST 679, Amtolmetin guacil [INN], C24H24N2O5, MFCD00866153, (2-methoxyphenyl) 2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]acetate, Amtolmetin guacil (INN), N-((1-Methyl-5-p-toluoylpyrrol-2-yl)acetyl)glycine o-methoxyphenyl ester, 2-methoxyphenyl (2-(1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl)acetyl)glycinate, N-[2-[1-Methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetyl]glycine 2-methoxyphenyl ester, MED 15, MED-15, Eufans, 2-methoxyphenyl 2-{2-[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetamido}acetate, 104076-16-6, Amtolmetine guacil [INN-French], Amtolmetina guacilo [INN-Spanish], Amtolmetinum guacilum [INN-Latin], MED15, UNII-323A00CRO9, amtolmetin-guacil, Amtolmethin guacil, 2-Methoxyphenyl 1-methyl-5-p-methylbenzoylpyrrole-2-acetoamidoacetate, Artromed (TN), N-[2-[1-Methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetyl]glycine 2-Methoxyphenyl Ester; Amtolmethin Guacil; Amtolmetin Guacyl;, N-((1-Methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl)acetyl)glycine 2-methoxyphenyl ester, SCHEMBL24555, MLS006010220, AMTOLMETIN GUACIL [MI], orb1306937, CHEMBL1766570, SCHEMBL29409460, AMTOLMETIN GUACIL [MART.], CHEBI:135678, AMTOLMETIN GUACIL [WHO-DD], STL451031, AKOS015895070, FA17894, 2-methoxyphenyl n-{[1-methyl-5-(4-methylbenzoyl)-1h-pyrrol-2-yl]acetyl}glycinate, Glycine, N-((1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl)acetyl)-, 2-methoxyphenyl ester, Glycine, N-((5-benzoyl-1-methyl-1H-pyrrol-2-yl)acetyl)-, 2-methoxyphenyl ester, AS-30751, SMR004701308, HY-107320, CS-0028135, NS00120867, D07453, SR-01000945065, Q4748890, SR-01000945065-1, BRD-K70924353-001-01-2, 2-Methoxyphenyl 2-{2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetamido}acetate, 2-methoxyphenyl N-({1-methyl-5-[(4-methylphenyl)carbonyl]-1H-pyrrol-2-yl}acetyl)glycinate, amtolmetin guacil; 2-methoxyphenyl 2-(1-methyl-5-(4-methylbenzoyl)-1h-pyrrole-2-acetylamino)acetate
Theoretical properties:
molecular_formula: C24H24N2O5
molecular_weight: 420.5 g/mol
exact_mass: 420.16852187 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 9
heavy_atom_count: 31
topological_polar_surface_area: 86.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Amtolmetin guacil is a N-acyl-amino acid.
chembl: AMTOLMETIN GUACIL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Amtolmetin guacil is a non-steroidal anti-inflammatory drug (NSAID). It is a prodrug of tolmetin sodium.
SMILES: O=C1O[C@@H](C[C@@H](OC(=O)[C@@H](NC=O)CC(C)C)C/C=C\C/C=C\CCCCC)[C@@H]1CCCCCC
InChIKey: OQMAKWGYQLJJIA-CUOOPAIESA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: Unnamed Compound is a unknown type listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: ALPHA-METHYLFENTANYL
SMILES: O=C(N(c1ccccc1)C2CCN(C(Cc3ccccc3)C)CC2)CC
InChIKey: NGTVDHYUFBKWID-UHFFFAOYSA-N
Synonyms: ALPHA-METHYLFENTANYL, 79704-88-4, alpha Methyl fentanyl, DEA No. 9814, N-(1-(1-Methyl-2-phenylethyl)-4-piperidinyl)-N-phenylpropanamide, DTXSID60273955, 8FU589W85C, IDS-NA-016, N-[1-(1-Methyl-2-phenylethyl)-4-piperidinyl]-N-phenylpropanamide, Propanamide, N-(1-(1-methyl-2-phenylethyl)-4-piperidinyl)-N-phenyl-, Propanamide, N-[1-(1-methyl-2-phenylethyl)-4-piperidinyl]-N-phenyl-, RefChem:111323, DTXCID30196445, N-phenyl-N-[1-(1-phenylpropan-2-yl)piperidin-4-yl]propanamide, .alpha.-Methylfentanyl, CHEBI:234468, NSC167733, NCGC00247734-01, UNII-8FU589W85C, alpha-Mefentanyl, alpha-MF, NGTVDHYUFBKWID-UHFFFAOYSA-N, alpha-methyl Fentanyl, CHINA-WHITE, Epitope ID:2279311, SCHEMBL928197, ACSCN-9814, CHEMBL2022411, N-[1-(alpha-methylphenethyl)-4-piperidyl]propionanilide, METHYLFENTANYL, .ALPHA.-, BDBM641071, .ALPHA.-METHYLFENTANYL [MI], AKOS028114493, DB01557, (+/-)-.ALPHA.-METHYLFENTANYL, Propanamide,N-[1-(1-methyl-2-phenylethyl)-4-piperidinyl]-N-phenyl-, hydrochloride (1:1), NS00015370, C22792, US20230399418, Compound alpha-Methylfentanyl, Q3730799, 1-(1-Methyl-2-phenylethyl)-4-(N-propanilido)piperidine, N-(1-(.ALPHA.-METHYLPHENETHYL)-4-PIPERIDYL)PROPIONANILIDE, N-(1-(alpha-Methyl-beta-phenyl)ethyl-4-piperidyl)propionanilide, N-[1-(1-methyl-2-phenyl-ethyl)-4-piperidyl]-N-phenyl-propanamide, N-[1-(1-methyl-2-phenylethyl)-4-piperidinyl]-N-phenyl-propanamide, Propanamide, N-phenyl-N-[1-(1-phenylprop-2-yl)-4-piperidinyl]-, N-Phenyl-N-[1-[(2S)-1-phenylpropan-2-yl]piperidin-4-yl]propanamide
Theoretical properties:
molecular_formula: C23H30N2O
molecular_weight: 350.5 g/mol
exact_mass: 350.235813585 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 6
heavy_atom_count: 26
topological_polar_surface_area: 23.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Alpha-methylfentanyl is a monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-phenyl-1-(1-phenylpropan-2-yl)piperidin-4-amine with propanoic acid. It has a role as an opioid analgesic and a mu-opioid receptor agonist. It is an anilide, a member of piperidines, a monocarboxylic acid amide and a tertiary amino compound.
chebi: A monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of <em>N</em>-phenyl-1-(1-phenylpropan-2-yl)piperidin-4-amine with propanoic acid.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: α-Methylfentanyl (or alpha-Methylfentanyl, α-MF) an opioid analgesic that is an analog of fentanyl. It is sometimes sold as "China White".
Compound: 2,3,4,5-Tetramethoxyamphetamine
SMILES: O(c1c(OC)c(OC)cc(c1OC)CC(N)C)C
InChIKey: WVNJEHORYAZBRZ-UHFFFAOYSA-N
Synonyms: 2,3,4,5-Tetramethoxyamphetamine, Tetramethoxyamphetamine, W39F9G7WET, 23693-26-7, 2,3,4,5-Tetramethoxy-alpha-methylbenzeneethanamine, Phenethylamine, 2,3,4,5-tetramethoxy-alpha-methyl-, Benzeneethanamine, 2,3,4,5-tetramethoxy-alpha-methyl-, 2,3,4,5-TETRAMETHOXY-.ALPHA.-METHYLBENZENEETHANAMINE, PHENETHYLAMINE, 2,3,4,5-TETRAMETHOXY-.ALPHA.-METHYL-, BENZENEETHANAMINE, 2,3,4,5-TETRAMETHOXY-.ALPHA.-METHYL-, RefChem:81256, UNII-W39F9G7WET, TA (PSYCHEDELIC), 1-(2,3,4,5-tetramethoxyphenyl)propan-2-amine, CHEMBL124969, SCHEMBL5461762, DTXSID601027160
Theoretical properties:
molecular_formula: C13H21NO4
molecular_weight: 255.31 g/mol
exact_mass: 255.14705815 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 6
heavy_atom_count: 18
topological_polar_surface_area: 62.9 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: Tetramethoxyamphetamine (TeMA), or 2,3,4,5-tetramethoxyamphetamine (2,3,4,5-TeMA), also known as 2-methoxy-TMA or 3-methoxy-TMA-2, is a drug of the phenethylamine and amphetamine families related to mescaline (3,4,5-trimethoxyphenethylamine).
In his book PiHKAL (Phenethylamines I Have Known And Loved), Alexander Shulgin lists TeMA's "probably above 50 mg" orally and its duration as unknown. In an earlier publication, it was said to produce threshold effects at a dose of 30 mg orally and long-lived effects at a dose of 50 mg orally. The effects of TeMA have been reported to include disinhibition, intoxication, pupil dilation, and headache. It is said to be roughly 6 times as potent as mescaline. TeMA has been said to be the only amphetamine with more than three methoxy groups known to be hallucinogenic. However, the psychedelic properties of TeMA were subsequently questioned.
The chemical synthesis of TeMA has been described.
TeMA was first described in the scientific literature by at least 1975. Subsequently, it was described in greater detail by Shulgin in PiHKAL in 1991. The drug is a controlled substance in Canada under phenethylamine blanket-ban language.
Compound: F-22 (psychedelic)
SMILES: O1c2c(cc(OC)c(c2)CC(N)C)CC1(C)C
InChIKey: ZUGGTXPIKSRFHP-UHFFFAOYSA-N
Synonyms: F-22 (psychedelic), QS9HMZ85HN, F-22, UNII-QS9HMZ85HN, 952016-51-2, 2,3-Dihydro-5-methoxy-alpha,2,2-trimethyl-6-benzofuranethanamine, 6-Benzofuranethanamine, 2,3-dihydro-5-methoxy-alpha,2,2-trimethyl-, SCHEMBL5467651, SCHEMBL29633091, DTXSID50581591, Q5423600, 1-(5-Methoxy-2,2-dimethyl-2,3-dihydro-1-benzofuran-6-yl)-2-propanamine, 1-(5-Methoxy-2,2-dimethyl-2,3-dihydro-1-benzofuran-6-yl)propan-2-amine, 2,3-DIHYDRO-5-METHOXY-.ALPHA.,2,2-TRIMETHYL-6-BENZOFURANETHANAMINE, 6-BENZOFURANETHANAMINE, 2,3-DIHYDRO-5-METHOXY-.ALPHA.,2,2-TRIMETHYL-
Theoretical properties:
molecular_formula: C14H21NO2
molecular_weight: 235.32 g/mol
exact_mass: 235.157228913 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 17
topological_polar_surface_area: 44.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: F, or F-1, also known as 5-methoxy-6-(2-aminopropyl)-2,3-dihydrobenzofuran (5-methoxy-6-APDB), is a putative psychedelic drug of the phenethylamine, DOx, and benzofuran families. It is the derivative of 2,5-dimethoxyamphetamine (2,5-DMA or DOH) in which the 5-methoxy group on the benzene ring has been cyclized into a tetrahydrofuran ring tethered at the 4 position. It is also an analogue of DOH-5-hemiFLY, but in contrast to DOH-5-hemiFLY, F has the 5-methoxy group tethered at the 4 position rather than at the 6 position. While related to them, F is not a FLY compound as its tetrahydrofuran ring is attached at different positions than FLY series compounds.
Compound: Tartronic acid
SMILES: O=C(O)C(O)C(=O)O
InChIKey: ROBFUDYVXSDBQM-UHFFFAOYSA-N
Synonyms: Tartronic acid, 2-Hydroxymalonic acid, 80-69-3, Hydroxymalonic acid, 2-Hydroxypropanedioic acid, Propanedioic acid, hydroxy-, hydroxypropanedioic acid, 2-Tartronic acid, CHEBI:16513, NSC-36171, 34T0025E0L, DTXSID6075358, RefChem:187466, hydron;2-hydroxypropanedioate, DTXCID2048167, 201-301-1, 2-hydroxymalonate, MFCD00004237, MALONIC ACID, HYDROXY-, C3H4O5, CHEMBL1794676, UNII-34T0025E0L, EINECS 201-301-1, hydroxy-malonic acid, 2-Hydroxymalonicacid, NSC 36171, Tartronic acid, 8CI, 4m6u, HydroxymalonsA currencyure, Triadimenol metabolite P06, TARTRONIC ACID [MI], SCHEMBL15060, Tartronic acid, >=97.0%, orb3023769, SCHEMBL4958107, SCHEMBL7445834, .ALPHA.-HYDROXYMALONIC ACID, NSC36171, Propanedioic acid, hydroxy- (9CI), BDBM50038354, EBC-44212, AKOS001115605, CS-W013581, AS-14777, BP-14059, SY101058, NS00038080, EN300-18772, C02287, H10518, F464579, Q425473, Z90123595, F3F5D7E2-8FF8-4206-8F30-077B0F85979B, 111985-13-8
Theoretical properties:
molecular_formula: C3H4O5
molecular_weight: 120.06 g/mol
exact_mass: 120.00587322 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 8
topological_polar_surface_area: 94.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 156 - 158 °C
Descriptions:
pubchem: Hydroxymalonic acid is a dicarboxylic acid that is malonic acid substituted by a hydroxy group at position 2. It has a role as a plant metabolite. It is a dicarboxylic fatty acid and a 2-hydroxydicarboxylic acid. It is functionally related to a malonic acid. It is a conjugate acid of a hydroxymalonate(1-).
chebi: A dicarboxylic acid that is malonic acid substituted by a hydroxy group 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: Tartronic acid or 2-hydroxymalonic acid is an organic compound with the structural formula of HOHC(CO2H)2. This dicarboxylic acid is related to malonic acid. It is a white solid. It is produced by oxidation of glycerol:

HOCH2CH(OH)CH2OH  +  2 O2   →   HO2CCH(OH)CO2H  +  2 H2O
Glyceric acid HOCH2CH(OH)CO2H is an intermediate.
Its derivative, 2-methyltartronic acid, is isomalic acid.
Compound: Coptisine
SMILES: O1c2c3c(cc4-c5c(cc6OCOc6c5)CC[n+]4c3)ccc2OC1
InChIKey: XYHOBCMEDLZUMP-UHFFFAOYSA-N
Synonyms: Coptisine, 3486-66-6, 0GCL71VN14, bis[methylenedioxy]protoberberine, YHL II, 5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene, 7,8,13,13a-Tetradehydro-2,3-9,10-bis(methylenedioxy)berbinium, DTXSID10188404, Bis(1,3)benzodioxolo(5,6-a:4',5'-g)quinolizinium, 6,7-dihydro-, Bis[1,3]benzodioxolo[5,6-a:4',5'-g]quinolizinium, 6,7-dihydro-, BIS(METHYLENEDIOXY)PROTOBERBERINE, 5,7,17,19-tetraoxa-13-azoniahexacyclo(11.11.0.02,10.04,8.015,23.016,20)tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene, RefChem:33444, DTXCID00110895, Coptisine sulfate, Coptisin, 1198398-71-8, CHEBI:67862, 6,7-Dihydro-[1,3]dioxolo[4',5':7,8]isoquinolino[3,2-a][1,3]dioxolo[4,5-g]isoquinolin-5-ium, 6,7-Dihydro[1,3]dioxolo[4,5-G][1,3]dioxolo[7,8]isoquino[3,2-A]isoquinolin-5-Ium, UNII-0GCL71VN14, 6,7-Dihydrobis[1,3]benzodioxolo[5,6-a:4',5'-g]quinolizinium chloride, COPTISINE [MI], SCHEMBL156866, CHEMBL362071, MEGxp0_001731, orb1301355, SCHEMBL29931632, SCHEMBL31392604, HSDB 8323, XYHOBCMEDLZUMP-UHFFFAOYSA-N, C19H14NO4+, 7,8,13,13a-tetradehydro-2,3:9,10-bismethylenedioxyberbinium, HY-N0430, BDBM50030257, Berbinium, 7,8,13,13a-tetradehydro-2,3:9,10-bis(methylenedioxy)-, AKOS015903291, FC73787, NCGC00480790-01, AC-34308, FC168588, NCI60_000465, ALKALOID A, FROM COPTIS GROENLANDICA, NS00094622, C16938, Q5169053, 6,7-DIHYDROBIS(1,3)BENZODIOXOLO(5,6-A:4',5'-G)QUINOLIZINIUM, 6,7-Dihydro-2H,10H-[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquinolino[3,2-a]isoquinolin-5-ium
Theoretical properties:
molecular_formula: C19H14NO4+
molecular_weight: 320.3 g/mol
exact_mass: 320.09228293 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 24
topological_polar_surface_area: 40.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Coptisine is a natural product found in Coptis japonica. It has a role as a metabolite.
chebi: A natural product found in <em>Coptis japonica</em>.
chembl: COPTISINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Coptisine is an alkaloid found in Chinese goldthread (Coptis chinensis), greater celandine, and opium.  Famous for the bitter taste that it produces, it is used in Chinese herbal medicine along with the related compound berberine for digestive disorders caused by bacterial infections.
Compound: 1,3-Cyclopentadiene, 1-methyl-
SMILES: C1(=CC=CC1)C
InChIKey: NFWSQSCIDYBUOU-UHFFFAOYSA-N
Synonyms: 1,3-Cyclopentadiene, 1-methyl-, 96-39-9, 1-Methyl-1,3-cyclopentadiene, 1-Methylcyclopentadiene, K4O53GR393, DTXSID101027739, NSC-157581, RefChem:1055720, DTXCID1037515, Methylcyclopentadiene, 1-methylcyclopenta-1,3-diene, Methylcyclopenta-1,3-diene, 26519-91-5, 1,3-Cyclopentadiene, methyl-, Monomethylcyclopentadiene, NSC 157581, methyl cyclopentadiene, EINECS 247-757-5, Cyclopentadiene, methyl-, SCHEMBL135427, SCHEMBL336845, SCHEMBL809545, UNII-K4O53GR393, l,3-Cyclopentadiene,1-methyl-, SCHEMBL1449113, SCHEMBL1703234, SCHEMBL2035226, SCHEMBL3842798, SCHEMBL5085811, SCHEMBL15534225, SCHEMBL27819600, CYCLOPENTADIENE, 1-METHYL-, AKOS028110097, DB-265531, NS00028126, Q5094303
Theoretical properties:
molecular_formula: C6H8
molecular_weight: 80.13 g/mol
exact_mass: 80.062600255 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:
Descriptions:
wikipedia: Methylcyclopentadiene is any of three isomeric cyclic dialkenes with the formula C5MeH5 (Me = CH3). These isomers are the organic precursor to the methylcyclopentadienyl ligand (C5H4Me, often denoted as Cp′), commonly found in organometallic chemistry.
As with cyclopentadiene, methylcyclopentadiene is prepared by thermal cracking of its Diels–Alder dimer, followed by distillation for removal of cyclopentadiene, a common impurity.
SMILES: O(c1c(OC)cc(/C=C/C)c(c1)OC)C
InChIKey: RKFAZBXYICVSKP-AATRIKPKSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: The <i>trans</i>-isomer of  asarone.
chembl: TRANS-ASARONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O(c1c(OC)cc(/C=C\C)c(c1)OC)C
InChIKey: RKFAZBXYICVSKP-WAYWQWQTSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: The <i>cis</i>-isomer of asarone.
chembl: CIS-ASARONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.