JAZL/ChemGist-CHON huggingface dataset:
Compound: 4-Methyl-amphetamine
SMILES: NC(Cc1ccc(C)cc1)C
InChIKey: ZDHZDWSHLNBTEB-UHFFFAOYSA-N
Synonyms: 4-Methyl-amphetamine, 1-(4-methylphenyl)propane-2-amine, RefChem:99838, 4-Methylamphetamine, p-Methylamphetamine, Aptrol, 1-(4-methylphenyl)propan-2-amine, 64-11-9, p-Methylamfetamine, P-TAP, 4-Methylamphetamine, (+/-)-, BRN 2082438, PAL-313, UNII-9E273KL7HS, (+-)-alpha,4-Dimethylbenzeneethanamine, 9E273KL7HS, Benzeneethanamine, alpha,4-dimethyl-, (+-)-, CHEMBL166183, 4-12-00-02834 (Beilstein Handbook Reference), 1-p-Tolyl-2-propylamine, SCHEMBL81938, p,alpha-dimethyl-phenethylamine, 1-Methyl-2-p-tolyl-ethylamine, SCHEMBL8851783, p-.alpha.-Dimethylphenethylamine, SCHEMBL17045209, SCHEMBL27572118, DTXSID50945351, 1-(4-Methylphenyl)-2-propanamine, 2-Amino-1-(p-methylphenyl)propane, 2-amino-3-(4-methylphenyl)propane, 2-Amino-1-(4-methylphenyl)propane, BDBM50005248, Phenethylamine, p,.alpha.-dimethyl-, AKOS000162443, AKOS017269166, MB01961, NCI60_002219, PD057774, NS00068012, N10874, Q685310, F0798-0599
Theoretical properties:
molecular_formula: C10H15N
molecular_weight: 149.23 g/mol
exact_mass: 149.120449483 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 11
topological_polar_surface_area: 26 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: Substituted amphetamines, or simply amphetamines, are a class of compounds based upon the amphetamine structure; it includes all derivative compounds which are formed by replacing, or substituting, one or more hydrogen atoms in the amphetamine core structure with substituents. The compounds in this class span a variety of pharmacological subclasses, including stimulants, empathogens, and hallucinogens, among others. Examples of substituted amphetamines are amphetamine (itself), methamphetamine, ephedrine, cathinone, phentermine, mephentermine, tranylcypromine, bupropion, methoxyphenamine, selegiline, amfepramone (diethylpropion), pyrovalerone, MDMA (ecstasy), and DOM (STP).
Some of amphetamine's substituted derivatives occur in nature, for example in the leaves of Ephedra and khat plants. Amphetamine was first produced at the end of the 19th century. By the 1930s, amphetamine and some of its derivative compounds found use as decongestants in the symptomatic treatment of colds and also occasionally as psychoactive agents. Their effects on the central nervous system are diverse, but can be summarized by three overlapping types of activity: stimulant, psychedelic, and entactogenic. Various substituted amphetamines may cause these actions either separately or in combination.
Compound: 4-Methylmethamphetamine
SMILES: N(C(Cc1ccc(C)cc1)C)C
InChIKey: GAIWFPOJOHUEBL-UHFFFAOYSA-N
Synonyms: 4-Methylmethamphetamine, 714965-56-7, 3R4PNL8UA7, N-methyl-1-(4-methylphenyl)propan-2-amine, Benzeneethanamine, N,alpha,4-trimethyl-, BENZENEETHANAMINE, N,.ALPHA.,4-TRIMETHYL-, RefChem:198743, 4-METHYLMETHAMPHETAMINE, (+-)-, methyl[1-(4-methylphenyl)propan-2-yl]amine, 4-Methylmethamphetamine, (+/-)-, UNII-3R4PNL8UA7, SCHEMBL178625, DTXSID201024502, PDB96556, AKOS010036992, PD046236, N-Methyl-1-(4-methylphenyl)-2-propanamine, NS00018451, Q4637176
Theoretical properties:
molecular_formula: C11H17N
molecular_weight: 163.26 g/mol
exact_mass: 163.136099547 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 3
heavy_atom_count: 12
topological_polar_surface_area: 12 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 4-Methylmethamphetamine (4-MMA), also known as mephedrine, is a putative stimulant and entactogen drug of the amphetamine family. It acts as a serotonin–norepinephrine–dopamine releasing agent (SNDRA). The drug is the β-deketo analogue of mephedrone (4-methylmethcathinone; 4-MMC) and the N-methyl analogue of 4-methylamphetamine (4-MA).
Compound: actarit
SMILES: O=C(O)Cc1ccc(NC(=O)C)cc1
InChIKey: MROJXXOCABQVEF-UHFFFAOYSA-N
Synonyms: actarit, 18699-02-0, 4-Acetylaminophenylacetic acid, Orcl, (p-Acetamidophenyl)acetic acid, 4-(Acetylamino)benzeneacetic acid, Actaritum, MS-932, Mirabegron (m9), NSC-170317, HW5B6351RZ, DTXSID0020020, YM-340790, DTXCID2020, RefChem:552888, 242-511-3, 2-(4-acetamidophenyl)acetic acid, [4-(acetylamino)phenyl]acetic acid, Benzeneacetic acid, 4-(acetylamino)-, 4-Acetamidophenylacetic acid, MFCD00196165, Mover, 4-Acetylaminophenylacetic acid;MS-932, NCGC00160450-01, F9995-0122, 1189999-98-1, Actarit [INN:JAN], (4-acetamidophenyl)acetic acid, Actaritum [INN-Latin], SMR000466341, CAS-18699-02-0, CCRIS 3777, 4-N-Acetylaminophenylacetic acid, Benzeneaceticacid, 4-(acetylamino)-, EINECS 242-511-3, MS 932, NSC 170317, BRN 1640927, UNII-HW5B6351RZ, Actrarit, Orcl (TN), Actarit (JAN/INN), ACTARIT [INN], ACTARIT [JAN], Mirabegron metabolite M9, ACTARIT [MI], ACTARIT [MART.], ACTARIT [WHO-DD], SCHEMBL78305, 2-14-00-00281 (Beilstein Handbook Reference), MLS000759453, MLS000881203, MLS001423954, orb1310735, (4-acetamido-phenyl)acetic acid, (p-acetylaminophenyl)acetic acid, CHEMBL1885632, 4-(acetylamino)phenylacetic acid, CHEBI:31173, (4-acetamino-phenyl)-acetic acid, HMS2051C06, HMS2235A24, HMS3393C06, HMS3715F18, HMS5084E15, Acetic acid, (p-acetamidophenyl)-, SMSSF-0065941, (4-acetylamino-phenyl)-acetic acid, CS-M1344, PXB99998, Tox21_111820, Tox21_301197, AB6003, EBC-04008, NSC170317, s5039, SBB063919, 2-[4-(acetylamino)phenyl]acetic acid, AKOS000104755, Tox21_111820_1, AC-1285, CCG-100840, FA17211, KS-5131, NC00090, NCGC00160450-02, NCGC00160450-03, NCGC00255094-01, HY-76938, SY067181, DB-044623, NS00026113, EN300-13165, VU0254342-5, D01395, AB00172855-09, AB00172855-11, AB00172855_13, F358156, Q4676759, BRD-K33483813-001-10-0, Z90122510
Theoretical properties:
molecular_formula: C10H11NO3
molecular_weight: 193.20 g/mol
exact_mass: 193.07389321 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 14
topological_polar_surface_area: 66.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: >29 [ug/mL] (The mean of the results at pH 7.4)
Descriptions:
pubchem: Actarit is an anilide and a member of acetamides.
chembl: ACTARIT is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Actarit is a disease-modifying antirheumatic drug (DMARD) developed in Japan for use in rheumatoid arthritis.
Compound: 2-O-beta-d-xylopyranosyl-beta-d-glucopyranose
SMILES: O1[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@@H]([C@H]2O)O)[C@@H](O)[C@@H]([C@H]1CO)O
InChIKey: BUEBVQCTEJTADB-IGQSMMPPSA-N
Synonyms: 2-O-beta-d-xylopyranosyl-beta-d-glucopyranose, DTXSID601028801, RefChem:935526, GlyTouCan:G71587NH, DTXCID801514416, G71587NH, SAMBUBIOSE, Xyl(b1-2)b-Glc, SCHEMBL5960410, CHEBI:145629, beta-D-Xylp-(1->2)beta-D-Glcp, Q7409104, WURCS=2.0/2,2,1/[a2122h-1b_1-5][a212h-1b_1-5]/1-2/a2-b1, (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2,4,5-triol
Theoretical properties:
molecular_formula: C11H20O10
molecular_weight: 312.27 g/mol
exact_mass: 312.10564683 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 3
heavy_atom_count: 21
topological_polar_surface_area: 169 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Sambubiose is a disaccharide consisting of beta-D-xylose and beta-D-glucose linked via a 12 glycosidic bond. It is functionally related to a beta-D-glucose and a beta-D-xylose.
chebi: A disaccharide consisting of β-<small>D</small>-xylose and β-<small>D</small>-glucose linked via a 1→2 glycosidic bond.
wikipedia: In enzymology, a beta-primeverosidase (EC 3.2.1.149) is an enzyme that catalyzes the chemical reaction

a 6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranoside + H2O 
  
    
      
        ⇌
      
    
    {\displaystyle \rightleftharpoons }
  
 6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranose + an alcohol
Thus, the two substrates of this enzyme are 6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranoside and H2O, whereas its two products are 6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranose and alcohol.
This enzyme belongs to the family of hydrolases, specifically those glycosidases that hydrolyse O- and S-glycosyl compounds.  The systematic name of this enzyme class is 6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranoside 6-O-(beta-D-xylosyl)-beta-D-glucohydrolase.
Compound: Delphinidin 3-O-rutinoside
SMILES: [o+]1c(c(O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO[C@@H]3O[C@H]([C@H](O)[C@H]([C@H]3O)O)C)cc4c1cc(O)cc4O)-c5cc(O)c(O)c(c5)O
InChIKey: PLKUTZNSKRWCCA-LTSKFBHWSA-O
Synonyms: Delphinidin 3-O-rutinoside, 58285-26-0, 5,7-Dihydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-2-(3,4,5-trihydroxyphenyl)chromenylium, WC2BT4AG6E, Delphinidin 3-rutinoside cation, SCHEMBL29389202, CHEBI:80441, Delphinidin 3-rhamnosyl-glucoside, Q7852090, (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-methyl-tetrahydropyran-3,4,5-triol, 1-Benzopyrylium, 3-[[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-, 3-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1-benzopyrylium, Delphinidin 3-O-Rutinoside; 1-Benzopyrylium, 3-[[6-O-(6-deoxy-a-L-mannopyranosyl)-ss-D-glucopyranosyl]oxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-; 3-[[6-O-(6-Deoxy-a-L-mannopyranosyl)-ss-D-glucopyranosyl]oxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1-benzopyrylium; Delphinidin 3-O
Theoretical properties:
molecular_formula: C27H31O16+
molecular_weight: 611.5 g/mol
exact_mass: 611.16120990 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 11
hydrogen_bond_acceptor_count: 15
rotatable_bond_count: 6
heavy_atom_count: 43
topological_polar_surface_area: 260 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Tulipanin is an anthocyanidin glycoside.
wikipedia: Delphinidin (also delphinidine) is an anthocyanidin, a primary plant pigment, and also an antioxidant.  Delphinidin gives blue hues to flowers in the genera Viola and Delphinium. It also gives the blue-red color of the grape variety Cabernet Sauvignon, and can be found in cranberries and Concord grapes as well as pomegranates, and bilberries.
Delphinidin, like nearly all other anthocyanidins, is pH-sensitive, i.e. a natural pH indicator, and changes from blue in basic solution to red in acidic solution.
Compound: alpha-Methyldopamine
SMILES: Oc1c(O)ccc(c1)CC(N)C
InChIKey: KSRGADMGIRTXAF-UHFFFAOYSA-N
Synonyms: alpha-Methyldopamine, 3,4-Dihydroxyamphetamine, 555-64-6, Catecholamphetamine, XQ9A7WCY2L, DTXSID00897235, 4-(2-Aminopropyl)-1,2-benzenediol, 1,2-Benzenediol, 4-(2-aminopropyl)-, RefChem:905504, (+-)-alpha-Methyldopamine, DTXCID70842797, 4-(2-aminopropyl)benzene-1,2-diol, a-Methyldopamine, BRN 2088428, dl-alpha-Methyldopamine, UNII-XQ9A7WCY2L, KSRGADMGIRTXAF-UHFFFAOYSA-N, 1-13-00-00327 (Beilstein Handbook Reference), (+-)-4-(2-Aminopropyl)-1,2-benzenediol, Pyrocatechol, 4-(2-aminopropyl)-, (+-)-, (+/-)-alpha-methyldopamine, 1,2-Benzenediol, 4-(2-aminopropyl)-, (+-)-, .ALPHA.-METHYLDOPAMINE, CHEMBL28278, SCHEMBL633687, SCHEMBL29379558, DL-.ALPHA.-METHYLDOPAMINE, CHEBI:193722, 4-(2-AMINOPROPYL)PYROCATECHOL, AKOS000159953, AKOS017269169, (+/-)-.ALPHA.-METHYLDOPAMINE, .ALPHA.-METHYLDOPAMINE, (RS)-, 3583-05-9, PD131038, .ALPHA.-METHYLDOPAMINE, (+/-)-, NS00075379, EN300-150878, Q4353440
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: 2
heavy_atom_count: 12
topological_polar_surface_area: 66.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: A-Methyldopamine is a member of amphetamines.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: α-Methyldopamine (α-Me-DA), also known as 3,4-dihydroxyamphetamine (3,4-DHA or HHA) or as catecholamphetamine, is a research chemical of the catecholamine and amphetamine families. It is a monoamine releasing agent and a metabolite of MDMA and MDA. The bis-glutathionyl metabolite of α-methyldopamine is slightly neurotoxic when directly injected into the brain's ventricles.
Compound: 26207-61-4
SMILES: O=C1c2c(OC(C1)c3ccc(OC)cc3)cc(O)cc2O
InChIKey: HMUJXQRRKBLVOO-UHFFFAOYSA-N
Synonyms: 26207-61-4, RefChem:442343, 2,3-Dihydro-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one, 112-592-9, 5,7-dihydroxy-2-(4-methoxyphenyl)chroman-4-one, Citrifoliol, MFCD00017313, PTP inhibitor, 4n, ACACETIN_met004, CHEMBL485252, SCHEMBL5067423, SCHEMBL31128790, CHEBI:193496, HMUJXQRRKBLVOO-UHFFFAOYSA-N, 5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one, BDBM243062, 5,7-dihydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one, AKOS024287053, ST098360, DB-051506, 5,7-Dihydroxy-2-(4-methoxy-phenyl)-chroman-4-one
Theoretical properties:
molecular_formula: C16H14O5
molecular_weight: 286.28 g/mol
exact_mass: 286.08412354 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 21
topological_polar_surface_area: 76 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 5,7-dihydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one is an ether and a member of flavonoids.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: The Antonov An-26 (NATO reporting name: Curl, nicknamed Nastia in the USSR) is a twin-engined turboprop regional airliner and military transport aircraft, designed and produced in the Soviet Union from 1969 to 1986. It is the third member of the Antonov An-24 family, coming after the An-24 and An-30, while preceding the An-32 and cancelled An-132. The An-26 is license-produced in China as the Xi'an Y-7.
Compound: DTXSID30327611
SMILES: O=C(Oc1c2oc3cc(O)c(cc3c2c(OC(=O)C)c4c1c5c(cc(O)c(c5)O)o4)O)C
InChIKey: CCNILPFRYYKQOP-UHFFFAOYSA-N
Synonyms: DTXSID30327611, (12-acetyloxy-6,7,16,17-tetrahydroxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-2-yl) acetate, (12-acetyloxy-6,7,16,17-tetrahydroxy-10,20-dioxapentacyclo(11.7.0.03,11.04,9.014,19)icosa-1,3(11),4,6,8,12,14,16,18-nonaen-2-yl) acetate, RefChem:929822, DTXCID00278722, B7DFS96VZB, NSC-670123, CHEMBL458248, SCHEMBL2454411, CHEBI:220933, BDBM50269566, NSC670123, 2,3,8,9-tetrahydroxydibenzo[d,d']benzo[1,2-b:4,5-b']difuran-6,12-diyl diacetate, NCI60_024584, Q7226724
Theoretical properties:
molecular_formula: C22H14O10
molecular_weight: 438.3 g/mol
exact_mass: 438.05869664 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 4
heavy_atom_count: 32
topological_polar_surface_area: 160 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Polyozellin is a member of dibenzofurans.
chembl: POLYOZELLIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Polyozellin is a chemical which occurs in the mushroom Polyozellus multiplex. It inhibits prolyl endopeptidase, an enzyme that has a role in processing proteins (specifically, amyloid precursor protein) in Alzheimer's disease. Chemicals that inhibit prolyl endopeptidase have attracted research interest due to their potential therapeutic effects. Structurally related dibenzofuranyl derivatives of polyozellin are known as kynapcins.
Compound: 520-29-6
SMILES: O=C1c2c(OC(C1)c3ccc(O)cc3)cc(OC)cc2O
InChIKey: DJOJDHGQRNZXQQ-UHFFFAOYSA-N
Synonyms: 520-29-6, RefChem:505952, 4'-5-Dihydroxy-7-methoxyflavanone, 7-O-Methylnaringenin, Naringenin 7-O-methyl ether, 112-126-4, 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychroman-4-one, (RS)-Sakuranetin, MFCD07782262, NSC-407228, 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one, CHEMBL74852, 4H-1-Benzopyran-4-one,2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-, NSC407228, 5-Hydroxy-2-(4-hydroxy-phenyl)-7-methoxy-chroman-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-, MLS000876793, SCHEMBL555541, MEGxp0_000557, orb3141674, SCHEMBL29928748, ACon1_000001, HMS2271F13, BDBM50049387, AKOS015965397, 5,4''-Dihydroxy-7-o-methoxyflavanone, FS66817, NCGC00168885-01, AC-20247, AC-34929, SMR000440561, ST098728, CS-0066106, NS00015854, Flavanone,5-dihydroxy-7-methoxy-, (S)-(-)-, AM-573/21243006, L000892, BRD-A32263173-001-01-2, 5-Hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-4H-chromen-4-one #, 4H-1-Benzopyran-4-one,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-, (S)-, 5-Hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-4H-1-benzopyran-4-one
Theoretical properties:
molecular_formula: C16H14O5
molecular_weight: 286.28 g/mol
exact_mass: 286.08412354 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 21
topological_polar_surface_area: 76 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A flavonoid phytoalexin that is (<i>S</i>)-naringenin in which the hydroxy group at position 7 is replaced by a methoxy group.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: S-Series is a fleet of  sounding rockets funded by the Japan Aerospace Exploration Agency (JAXA) that have been in service since the late 1960s. Manufactured by IHI Aerospace and operated by the Institute of Space and Astronautical Science (ISAS). The nomenclature of the S-Series rockets is the number of "S"s indicates the number of stages, and the following number details the diameter of the craft in millimeters. For example, the S-310 is a single stage rocket with a diameter of 310 mm.
On January 14, 2017, the SS-520-4 rocket (modified sounding rocket) attempted to become the lightest and smallest launch vehicle to send a payload to orbit, however, the rocket failed to reach orbit. A second attempt was made on February 3, 2018. This time, the rocket reached orbit and successfully deployed TRICOM-1R (Tasuki), a 3U CubeSat. Its 2018 launch made it the smallest orbital rocket both in mass and height.
Compound: Asocainol
SMILES: O(c1c(O)c2-c3c(ccc(c3)OC)CCN(C(Cc2cc1)CCc4ccccc4)C)C
InChIKey: IORHSKBXWWSQME-UHFFFAOYSA-N
Synonyms: Asocainol, 77400-65-8, Asocainolum, J40338OKKT, Goe-3764, Goe-4474, RefChem:114600, Goe-4704A, (+-)-6,7,8,9-tetrahydro-2,12-dimethoxy-7-methyl-6-phenethyl-5H-dibenz(d,f)azonine-1-ol, Asocainol [INN], Asocainol-d5, Go 4704; Goe 4704, (+-)-6,7,8,9-Tetrahydro-2,12-dimethoxy-7-methyl-6-phenethyl-5H-dibenz(d,f)azonin-1-ol, 1794885-17-8, 4,16-dimethoxy-10-methyl-9-(2-phenylethyl)-10-azatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-3-ol, Asocainolum [INN-Latin], UNII-J40338OKKT, Goe 3764-A, (+/-)-Asocainol, SCHEMBL1815839, CHEMBL2104050, DTXSID90868434, UWC88517, (-)-6,7,8,9-Tetrahydro-2,12-dimethoxy-7-methyl-6-phenethyl-5H-dibenz[d,f]azonin-1-ol, 95263-30-2, NS00122294, Q4807483, 2,12-Dimethoxy-7-methyl-6-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-dibenzo[d,f]azonin-1-ol, (+/-)-6,7,8,9-TETRAHYDRO-2,12-DIMETHOXY-7-METHYL-6-PHENETHYL-5H-DIBENZ(D,F)AZONIN-1-OL
Theoretical properties:
molecular_formula: C27H31NO3
molecular_weight: 417.5 g/mol
exact_mass: 417.23039385 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 31
topological_polar_surface_area: 41.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ASOCAINOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Asocainol is a class 1a anti-arrhythmic compound.
Compound: MDPBP
SMILES: O=C(c1cc2OCOc2cc1)C(N3CCCC3)CC
InChIKey: OLVLMDVPMCIBQW-UHFFFAOYSA-N
Synonyms: MDPBP, 784985-33-7, 3',4'-Methylenedioxy-alpha-pyrrolidinobutyrophenone, 979L917V7T, J3.264.586K, 3,4-methylenedioxy-alpha-pyrrolidinobutyrophenone, DTXSID101024630, RefChem:1065829, DTXCID101508816, UNII-979L917V7T, NRG-1, CHEBI:234466, 3',4'-methylenedioxy-alpha-pyrrolidinobutiophenone, 1-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylbutan-1-one, 1-(1,3-BENZODIOXOL-5-YL)-2-(1-PYRROLIDINYL)-1-BUTANONE, Epitope ID:2279526, SCHEMBL15162602, SCHEMBL29395302, 3,4-MD-.ALPHA.-PBP, OLVLMDVPMCIBQW-UHFFFAOYSA-N, 1-(2H-1,3-benzodioxol-5-yl)-2-(pyrrolidin-1-yl)butan-1-one, PD048501, NS00015444, 3',4'-Methylenedioxy-a-pyrrolidinobutiophenone, 3,4-methylenedioxy-alpha-pyrrolidinobutiophenone, Q4634028, 1-(1,3-benzodioxol-5-yl)-2-(pyrrolidin-1-yl)butan-1-one, 1-(3,4-methylenedioxyphenyl)-2-(1-pyrrolidinyl)-1-butanone, 1-(3,4-methylenedioxyphenyl)-2-(pyrrolidin-1-yl)butan-1-one, 3',4'-METHYLENEDIOXY-.ALPHA.-PYRROLIDINOBUTIOPHENONE, 3',4'-METHYLENEDIOXY-.ALPHA.-PYRROLIDINOBUTYROPHENONE, MDPBP (3',4'-Methylenedioxy-alpha-pyrrolidinobutyrophenone), 1-BUTANONE, 1-(1,3-BENZODIOXOL-5-YL)-2-(1-PYRROLIDINYL)-
Theoretical properties:
molecular_formula: C15H19NO3
molecular_weight: 261.32 g/mol
exact_mass: 261.13649347 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 19
topological_polar_surface_area: 38.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3',4'-methylenedioxy-alpha-pyrrolidinobutiophenone is a member of the class of benzodioxoles that is 1,3-benzodioxole substituted by a 2-(pyrrolidin-1-yl)butanoyl group at position 5. It is a designer drug. It has a role as a psychotropic drug. It is a ketone, a member of benzodioxoles and a N-alkylpyrrolidine.
chebi: A member of the class of benzodioxoles that is 1,3-benzodioxole substituted by a 2-(pyrrolidin-1-yl)butanoyl group at position 5. It is a designer drug.
wikipedia: 3',4'-Methylenedioxy-α-pyrrolidinobutyrophenone (MDPBP) is a stimulant of the cathinone class developed in the 1960s, which has been reported as a novel designer drug. MDPBP is sometimes sold under the name "NRG-1" as a mixture with other cathinone derivatives, including flephedrone, pentylone, MαPPP and its higher homologue MDPV. As with other cathinones, MDPBP has been shown to have reinforcing effects in rats.
The main metabolic steps are thought to be demethylenation followed by methylation of one hydroxy group, aromatic and side chain hydroxylation, oxidation of the pyrrolidine ring to the corresponding lactam as well as ring opening to the corresponding carboxylic acid. CYP2C19 and CYP2D6 have been identified as the isoenzymes mainly responsible for demethylenation.