JAZL/ChemGist-CHON huggingface dataset:
Compound: 101625-35-8
SMILES: O1c2c(cc3CCC(Cc3c2)N)OC1
InChIKey: AWSBQWZZLBPUQH-UHFFFAOYSA-N
Synonyms: 101625-35-8, 5,6,7,8-tetrahydronaphtho[2,3-d][1,3]dioxol-6-amine, MDAT, 5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-amine, 6,7-Methylenedioxy-2-aminotetralin, 28IR5LC41Q, 5,6,7,8-Tetrahydronaphtho[2,3-d]-1,3-dioxol-6-amine, Naphtho[2,3-d]-1,3-dioxol-6-amine, 5,6,7,8-tetrahydro-, 5,6,7,8-TETRAHYDRONAPHTHO(2,3-D)-1,3-DIOXOL-6-AMINE, NAPHTHO(2,3-D)-1,3-DIOXOL-6-AMINE, 5,6,7,8-TETRAHYDRO-, Methylenedioxyaminotetralin, UNII-28IR5LC41Q, 5,6,7,8-Tetrahydrobenzo(f)(1,3)benzodioxol-7-amine, CHEMBL163804, SCHEMBL19816809, DTXSID501017047, AKOS006321884, DB-332747, NS00100954, Q6715121, 5,6,7,8-Tetrahydro-2H-naphtho[2,3-d][1,3]dioxol-6-amine
Theoretical properties:
molecular_formula: C11H13NO2
molecular_weight: 191.23 g/mol
exact_mass: 191.094628657 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 14
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: The substituted methylenedioxyphenethylamines (abbreviated as MDxx) represent a diverse chemical class of compounds derived from phenethylamines. This category encompasses numerous psychoactive substances with entactogenic, psychedelic, and/or stimulant properties, in addition to entheogens. These compounds find application as research chemicals, designer drugs, and recreational drugs.
The base compound of the MDxx class is 3,4-methylenedioxyphenethylamine (MDPEA), and the prototypical agent of this class is 3,4-methylenedioxy-N-methylamphetamine (MDMA; "ecstasy"). Other notable MDxx class substances include 3,4-methylenedioxyamphetamine (MDA), 3,4-methylenedioxy-N-ethylamphetamine (MDEA; "Eve"), N-methyl-1,3-benzodioxolylbutanamine (MBDB; "Eden"), and 3,4-methylenedioxy-N-methylcathinone (βk-MDMA; "Methylone"). There are also cyclized phenethylamine MDxx compounds, such as MDAI, MDAT, MDPV, MDPM, and MDMAR.
Compound: 53309-89-0
SMILES: NC(Cc1ccccc1)CC
InChIKey: IOLQWLOHKZENDW-UHFFFAOYSA-N
Synonyms: 53309-89-0, 2-Amino-1-phenylbutane, DTXSID50874112, RefChem:463283, DTXCID10889707, 1-phenylbutan-2-amine, 1-Phenyl-2-butanamine, 30543-88-5, Phenylisobutylamine, 1-Phenyl-2-aminobutane, 1-Benzylpropylamine, Phenethylamine, alpha-ethyl-, Benzeneethanamine, a-ethyl-, MFCD00540486, Aurora KA-7111, CHEMBL21360, beta-Phenyl-N-butylamine, Benzeneethanamine, alpha-ethyl-, alpha-ethylphenethylamine, 1-Phenyl-2-amino-butan [German], beta-Phenyl-n-butyl-amin [German], 1-Phenyl-2-amino-butan, beta-Phenyl-n-butyl-amin, BRN 2690196, 1-Fenylo-3-metylo-aminopropan [Polish], 1-Fenylo-3-metylo-aminopropan, 1-Benzyl-propylamine, 1-benzyl-propyl-amine, DL-alpha-Ethylphenethylamine, L76NRN6FL5, SCHEMBL43428, SCHEMBL8778515, SCHEMBL8778520, IOLQWLOHKZENDW-UHFFFAOYSA-N, (+/-)-alpha-Ethylphenylethylamine, DCA30989, FBA54388, FBA54389, BDBM50028649, STL387843, AKOS008135523, AB91931, Phenethylamine, alpha-ethyl-, (+/-)-, PD042417, SY084173, DB-216204, DB-312308, NS00018421, EN300-65190, Y13611, Q15409350, Z431980016
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: 3
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: Phenylisobutylamine, also known as α-ethylphenethylamine (AEPEA) or as butanphenamine (B), is a stimulant drug of the phenethylamine and amphetamine families. It is a higher homologue of amphetamine, differing from amphetamine's molecular structure only by the substitution of the methyl group at the alpha position of the side chain with an ethyl group.
Phenylisobutylamine acts as a norepinephrine–dopamine releasing agent (NDRA) and has been found to produce stimulant-like and reinforcing effects in animals. It shows much lower potency and a greater preference for induction of norepinephrine release compared to dextroamphetamine.
"Phenylisobutylamine" is in fact a chemical misnomer because isobutylamine itself contains a branched chain. The correct name after this style for this class of compound would be "phenylsecbutylamine".
Compound: 4-Ethylamphetamine
SMILES: NC(Cc1ccc(CC)cc1)C
InChIKey: VHFLVGIMDGXALR-UHFFFAOYSA-N
Synonyms: 4-Ethylamphetamine, FKH92S67ZV, 800400-50-4, 4-Ethyl-alpha-methylbenzeneethanamine, Benzeneethanamine, 4-ethyl-alpha-methyl-, 4-ETHYL-.ALPHA.-METHYLBENZENEETHANAMINE, BENZENEETHANAMINE, 4-ETHYL-.ALPHA.-METHYL-, RefChem:98890, 1-(4-ETHYLPHENYL)PROPAN-2-AMINE, UNII-FKH92S67ZV, SCHEMBL12342703, 1-(4-Ethylphenyl)-2-propanamine, DTXSID001028865, AKOS000162630, AKOS022196417, EN300-1263897, Q4637125
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: 26 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: DOET, also known as 4-ethyl-2,5-dimethoxyamphetamine or as Hecate, is a psychedelic drug of the phenethylamine, amphetamine, and DOx families. It is closely related to DOM and is a synthetic analogue of the naturally occurring phenethylamine psychedelic mescaline. The drug is the derivative of DOM in which the methyl group at the 4 position has been replaced with a ethyl group. It is taken orally. DOET has a slow onset of 1 to 3 hours, a delayed peak of 3 to 5 hours, and a dose-dependent and potentially very long duration of 5 to 20 hours.
Effects of DOET at low doses include mild euphoria, enhanced self-awareness, and talkativeness, among others. Mild closed-eye visuals can also occur. At higher doses, DOET produces psychedelic effects including heightened emotions, sensory enhancement, rich closed-eye visuals, and open-eye visuals, among others. Physical effects include pupil dilation, increased heart rate, and increased blood pressure. It acts as a selective agonist of the serotonin 5-HT2 receptors, including of the serotonin 5-HT2A, 5-HT2B, and 5-HT2C receptors.
DOET was first discovered by Alexander Shulgin in the 1960s. It was clinically studied at low and sub-hallucinogenic doses for potential use as a pharmaceutical drug acting as a "psychic energizer" by Dow Chemical Company in the 1960s. However, its development was terminated after DOM emerged as a street drug and caused a small public health crisis in San Francisco in 1967. Nonetheless, DOET's effects at low doses were extensively characterized in small clinical trials. The psychedelic effects of DOET at higher doses were subsequently described by Shulgin in his book PiHKAL (Phenethylamines I Have Known and Loved) in 1991.
Compound: 5-MAPDI
SMILES: N(C(Cc1cc2c(CCC2)cc1)C)C
InChIKey: MHBKJTHGGWQKSG-UHFFFAOYSA-N
Synonyms: 5-MAPDI, Indanylmethylaminopropan, 7NDJ44KFB8, 1H-Indene-5-ethanamine, 2,3-dihydro-N,alpha-dimethyl-, 1H-INDENE-5-ETHANAMINE, 2,3-DIHYDRO-N,.ALPHA.-DIMETHYL-, RefChem:102998, UNII-7NDJ44KFB8, 1310153-27-5, SCHEMBL21194617, DTXSID701028866, AKOS013541418, 1-(2,3-Dihydro-1H-inden-5-yl)-N-methyl-2-propanamine
Theoretical properties:
molecular_formula: C13H19N
molecular_weight: 189.30 g/mol
exact_mass: 189.151749610 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 3
heavy_atom_count: 14
topological_polar_surface_area: 12 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 5-MAPDI (also known as Indanylmethylaminopropane or IMP) is an entactogenic amphetamine derivative which is structurally related to MDMA as well as to dihydrobenzofuran derivatives such as 5-MAPDB and 6-MAPDB, and has been sold as a designer drug. It has reportedly been sold over grey-market websites since around 2014, although the first definitive identification was not made until September 2016 by a forensic laboratory in Slovenia.
Compound: fagopyrin
SMILES: O=c1c2c(O)c(c(O)c3c2c4c5c6c(c(O)cc(c6c7c4c1c(O)cc7C)C)c(c8c5c3c(O)c(c8O)C9NCCCC9)=O)C%10NCCCC%10
InChIKey: ROFJUMITFMRBRF-UHFFFAOYSA-N
Synonyms: fagopyrin, RefChem:597146, 633-333-0, NS00094490, Q2608430, Phenanthro(1,10,9,8-opqra)perylene-7,14-dione, 1,3,4,6,8,13-hexahydroxy-10,11-dimethyl-2,5-di-2-piperidinyl-
Theoretical properties:
molecular_formula: C40H34N2O8
molecular_weight: 670.7 g/mol
exact_mass: 670.23151605 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 8
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 2
heavy_atom_count: 50
topological_polar_surface_area: 180 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Fagopyrin is a phototoxic substance found in the flowers of buckwheat (Fagopyrum esculentum). Their chemical structure contains a naphthodianthrone skeleton similar to that of hypericin. After ingestion, fagopyrin can cause sensitivity to light, also called fagopyrism, an itchy skin rash.
SMILES: O1O[C@@]23C=C[C@]14[C@H](CC[C@]5([C@H]4CC[C@@H]5[C@@H](/C=C/[C@@H](C(C)C)C)C)C)[C@]2(CC[C@@H](C3)O)C
InChIKey: VXOZCESVZIRHCJ-KGHQQZOUSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An ergostanoid that is ergosta-6,22-dien-3-ol with a peroxy group between positions 5 and 8 (the 3β,5α,8α,22<i>E</i> stereoisomer). Isolated from <em>Ganoderma lucidum</em> and <em>Cordyceps sinensis</em>, it exhibits antimycobacterial, trypanocidal and antineoplastic activities.
chembl: ERGOSTEROL PEROXIDE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: CHEMBL88676
SMILES: O1c2c(cccc2)CCC1CNCCCNC3=NCCCN3
InChIKey: QVSXOXCYXPQXMF-UHFFFAOYSA-N
Synonyms: CHEMBL88676, SCHEMBL717888, CGA31789, L001032
Theoretical properties:
molecular_formula: C17H26N4O
molecular_weight: 302.4 g/mol
exact_mass: 302.21066147 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 7
heavy_atom_count: 22
topological_polar_surface_area: 57.7 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.
SMILES: O=C(O)CC[C@H]([C@@H]1C2(C(=C3C([C@@]4([C@@H](C[C@H](O)CC4)CC3)C)C[C@@H]2O)CC1)C)C
InChIKey: XWJTYEGVQBFZHI-HIFFDFEZSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: TOXOL
SMILES: O=C(c1cc2c(O[C@H]([C@@H]2O)C(=C)C)cc1)C
InChIKey: KWZYQHQNOWRQRG-OLZOCXBDSA-N
Synonyms: TOXOL, YQX3QAA4JL, 26296-56-0, NSC-247530, 1-((2S,3R)-2,3-Dihydro-3-hydroxy-2-(1-methylethenyl)-5-benzofuranyl)ethanone, 1-[(2S,3R)-3-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]ethanone, DTXSID70949159, 1-((2S,3R)-3-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)ethanone, RefChem:190516, DTXCID401377359, UNII-YQX3QAA4JL, Benzofuran, 5-acetyl-2,3-dihydro-3-hydroxy-2-isopropenyl-, (2S,3R)-(-)-, Ketone, 2,3-dihydro-3-hydroxy-2-isopropenyl-5-benzofuranyl methyl, (2S,3S)-, Ethanone, 1-((2S,3R)-2,3-dihydro-3-hydroxy-2-(1-methylethenyl)-5-benzofuranyl)-, Ethanone, 1-(2,3-dihydro-3-hydroxy-2-(1-methylethenyl)-5-benzofuranyl)-, (2S-trans)-, CHEBI:9645, SCHEMBL29363089, C08979, Q7830449
Theoretical properties:
molecular_formula: C13H14O3
molecular_weight: 218.25 g/mol
exact_mass: 218.094294304 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 16
topological_polar_surface_area: 46.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Toxol is a member of benzofurans.
wikipedia: Toxol is a toxic organic compound classified as a benzofuran derivative with the molecular formula C13H14O3. It is naturally found in plants such as Aplopappus heterophyllus and Werneria ciliolata. Its IUPAC name is 1-[(2S,3R)-3-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]ethanone. This compound is toxic and related chemically to tremetone
Compound: Alvameline
SMILES: n1nc(C2=CCCN(C2)C)nn1CC
InChIKey: RNMOMKCRCIRYCZ-UHFFFAOYSA-N
Synonyms: Alvameline, 120241-31-8, Lu 25-109, alvamelina, 4XFD7B36M6, DTXSID30152748, alvamelinum, RefChem:111742, DTXCID0075239, Alvameline [INN], 5-(2-ethyltetrazol-5-yl)-1-methyl-3,6-dihydro-2H-pyridine, CHEMBL131428, 5-(2-ethyl-2h-tetrazol-5-yl)-1-methyl-1,2,3,6-tetrahydropyridine, 3-(2-Ethyl-2H-tetrazol-5-yl)-1,2,5,6-tetrahydro-1-methylpyridine, UNII-4XFD7B36M6, ALVAMELINE [WHO-DD], orb1707682, SCHEMBL6024870, CHEBI:177648, RNMOMKCRCIRYCZ-UHFFFAOYSA-N, VEA24131, 2-Ethyl-5-(1-methyl-1,2,5,6-tetrahydro-pyridin-3-yl)-2H-tetrazole, BDBM50038210, AKOS006328125, CS-6652, LU 25-109-T, DB-365089, HY-101586, NS00116128, L001505, Q4737644, 2-Ethyl-5-(1-methyl-1,2,5,6-tetrahydro-3-pyridyl)-2H-tetrazole, 5-(2-Ethyl-2H-tetrazol-5-yl)-1-methyl-1,2,3,6-tetrahydro-pyridine, Pyridine, 3-(2-ethyl-2H-tetrazol-5-yl)-1,2,5,6-tetrahydro-1-methyl-
Theoretical properties:
molecular_formula: C9H15N5
molecular_weight: 193.25 g/mol
exact_mass: 193.13274550 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 14
topological_polar_surface_area: 46.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Alvameline is a dihydropyridine.
chembl: ALVAMELINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Alvameline (Lu 25-109) is a M1 receptor agonist and M2/M3 receptor antagonist that was under investigation for the treatment of Alzheimer's disease, but produced poor results in clinical trials and was subsequently discontinued.
SMILES: O=C(OCCc1ccccc1)/C=C/c2cc(O)c(O)cc2
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An alkyl caffeate ester in which 2-phenylethyl is the alkyl component.
chembl: CAFFEIC ACID PHENETHYL ESTER is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: FUROIN
SMILES: O=C(c1occc1)C(O)c2occc2
InChIKey: MIJRFWVFNKQQDK-UHFFFAOYSA-N
Synonyms: FUROIN, 552-86-3, 2,2'-Furoin, Ethanone, 1,2-di-2-furanyl-2-hydroxy-, Furoylfurylcarbinol, alpha-Furoin, .alpha.-Furoin, Ethanone, 1,2-di-2-furyl-2-hydroxy-, EINECS 209-024-8, 1,2-Di-2-furanyl-2-hydroxyethanone, HSDB 2115, UNII-FP41RNB020, 1,2-Di(2-furyl)-2-hydroxyethanone, NSC 18522, Ketone, 2-furyl alpha-hydroxyfurfuryl, 1,2-Bis(2-furyl)-2-hydroxyethanone, BRN 0383995, FP41RNB020, Ketone, 2-furyl .alpha.-hydroxyfurfuryl, AI3-02545, FUROIN [HSDB], NSC-6105, NSC-18522, DTXSID60862181, 5-19-05-00551 (Beilstein Handbook Reference), 2-FURYL(HYDROXY)METHYL 2-FURYL KETONE, 2-HYDROXY-1,2-DI-2-FURANYL-ETHANONE, Furoin (8CI), 2,2'Furoin, RefChem:141825, 1,2Di2furanyl2hydroxyethanone, Ethanone, 1,2di2furyl2hydroxy, FUROIN, (+-)-, DTXCID40810983, Ethanone, 1,2di2furanyl2hydroxy, Ketone, 2furyl alphahydroxyfurfuryl, InChI=1/C10H8O4/c11-9(7-3-1-5-13-7)10(12)8-4-2-6-14-8/h1-6,9,11, MIJRFWVFNKQQDK-UHFFFAOYSA-N, 2,2-Furoin, 1,2-Di(furan-2-yl)-2-hydroxyethanone, 22'-Furoin, 1,2-bis(furan-2-yl)-2-hydroxyethanone, 2 pound not2'-FUROIN, MFCD00003246, 1,2-bis(2-furyl)-2-hydroxy-ethanone, 1,2-Di(2-furyl)-2-hydroxyethan-1-one, 1,2-bis(furan-2-yl)-2-hydroxyethan-1-one, CHEMBL364893, 1,2-Di(furan-2-yl)-2-hydroxyethan-1-one, WLN: T5OJ BYQV- BT5OJ, Ethanone,2-di-2-furyl-2-hydroxy-, Ethanone,2-di-2-furanyl-2-hydroxy-, 2,2 inverted exclamation mark -Furoin, Arochlor 1232, Furoin, 98%, Maybridge1_000015, Cambridge id 5105616, MixCom1_000015, Oprea1_416446, cid_11100, MLS001181529, SCHEMBL155225, orb1705695, FUROIN, (+/-)-, NSC6105, NSC18522, BDBM50171923, CCG-41426, GEO-01452, AKOS000119403, AKOS016050370, EBC-612591, 1,2-Di(2-furyl)-2-hydroxyethanone #, 1,2-Di-furan-2-yl-2-hydroxy-ethanone, NCGC00246651-01, AC-18328, BS-17236, SMR000567147, SY033179, DB-052711, CS-0086710, F0082, NS00043443, ST45024128, EN300-20524, D78158, F013586, J-640038, Q5509696, SR-01000631507-1, Z104478566, 11100-14-4
Theoretical properties:
molecular_formula: C10H8O4
molecular_weight: 192.17 g/mol
exact_mass: 192.04225873 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 14
topological_polar_surface_area: 63.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: NEEDLES FROM ALCOHOL
color: NEEDLES FROM ALCOHOL
melting_point: 138-39 °C
solubility: SLIGHTLY SOL IN HOT WATER, ALCOHOL; SOL IN ETHER, METHANOL, HOT ALCOHOL
vapor_pressure: 0.0000249 [mmHg]
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Furoin or 1,2-di(furan-2-yl)-2-hydroxyethanone is an organic compound with formula C10H8O4. It can be produced from furfural by a benzoin condensation reaction catalyzed by cyanide ions.
Compound: Q5359421
SMILES: O=C1O[C@@H]2[C@H]3O[C@@]3(CC4OC(C(C[C@@H]([C@H]2C1=C)OC(=O)C(=C)C)=C4)=O)C
InChIKey: WIQOUTANBFOBPB-YNBQAGBMSA-N
Synonyms: Q5359421
Theoretical properties:
molecular_formula: C19H20O7
molecular_weight: 360.4 g/mol
exact_mass: 360.12090297 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 3
heavy_atom_count: 26
topological_polar_surface_area: 91.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 4-Phenyl-1,2,4-triazoline-3,5-dione
SMILES: O=C1N=NC(N1c2ccccc2)=O
InChIKey: ISULLEUFOQSBGY-UHFFFAOYSA-N
Synonyms: 4-Phenyl-1,2,4-triazoline-3,5-dione, 4233-33-4, 4-Phenyl-3H-1,2,4-triazole-3,5(4H)-dione, PTAD, 4-phenyl-4,5-dihydro-3H-1,2,4-triazole-3,5-dione, V3X3G4TFG6, NSC-150362, DTXSID00195142, 3H-1,2,4-Triazole-3,5(4H)-dione, 4-phenyl-, RefChem:100336, DTXCID10117633, 224-191-7, 4-phenyl-1,2,4-triazole-3,5-dione, MFCD00003148, 4-Phenyldehydrourazole, 4-Phenyl-1,2,3-triazoline-3,5-dione, NSC150362, NSC 150362, N-Phenylazodicarboxylic Imide, EINECS 224-191-7, 4-phenyl-4H-1,2,4-triazole-3,5-dione, UNII-V3X3G4TFG6, MLS001074866, SCHEMBL447260, BDBM7836, Triazolidinedione Derivative 35, CHEMBL1354682, SCHEMBL28943161, HMS2231D03, MSK159950, AKOS015840708, AKOS025243308, CS-W017464, EBC-612609, FP26904, N-phenyl-1,3,4-triazole-2,5-dione, 4-phenyl-1,2,4-triazolin-3,5-dione, 4-phenyl-[1,2,4]triazole-3,5-dione, N-Phenyl-1,3,5-triazoline-2,4-dione, NCGC00247001-01, AC-30719, AS-64429, SMR000568397, SY019495, DB-017444, 4-phenyl-3h-1,2,4-triazoline-3,5-dione, NS00031156, P1184, ST51006783, 4-Phenyl-1,2,4-triazoline-3,5-dione, 97%, T72459, F227815, Q905685, 4-PHENYL-1 pound not2 pound not4-TRIAZOLINE-3 pound not5-DIONE, 4-Phenyl-1,2,4-triazoline-3,5-dione, for HPLC derivatization, >=98.0% (CHN)
Theoretical properties:
molecular_formula: C8H5N3O2
molecular_weight: 175.14 g/mol
exact_mass: 175.038176411 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 13
topological_polar_surface_area: 62.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: 11.9 [ug/mL] (The mean of the results at pH 7.4)
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 4-Phenyl-1,2,4-triazoline-3,5-dione (PTAD) is an azodicarbonyl compound. PTAD is one of the strongest dienophiles and reacts rapidly with dienes in Diels-Alder reactions. The most prominent use of PTAD was the first synthesis of prismane in 1973.
Compound: MEDROXALOL
SMILES: O=C(N)c1c(O)ccc(c1)C(O)CNC(CCc2cc3OCOc3cc2)C
InChIKey: MPQWSYJGFLADEW-UHFFFAOYSA-N
Synonyms: MEDROXALOL, 56290-94-9, Medroxalolum, RMI 81,968, RMI-81968, RMI 81968, Rmi-81,968, 7PX96289JA, DTXSID30866550, Benzamide, 5-(2-((3-(1,3-benzodioxol-5-yl)-1-methylpropyl)amino)-1-hydroxyethyl)-2-hydroxy-, RefChem:925427, DTXCID40814825, 5-(2-((3-(1,3-benzodioxol-5-yl)-1-methylpropyl)amino)-1-hydroxyethyl)-2-hydroxybenzamide, benzamide, 5-(2-((3-(1,3-benzodioxol)-5-yl)-1-methylpropyl)amino)-1-hydroxyethyl-2-hydroxy-, 5-[2-[[3-(1,3-benzodioxol-5-yl)-1-methylpropyl]amino]-1-hydroxyethyl]salicylamide, 5-[2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-1-hydroxyethyl]-2-hydroxybenzamide, 5-(1-Hydroxy-2-((1-methyl-3-(3,4-(methylenedioxy)phenyl)propyl)amino)ethyl)salicylamide, RMI 81968;RMI-81968;RMI81968, Medroxalolum [INN-Latin], 5-(2-((3-(1,3-Benzodioxol-5-yl)-1-methylpropyl)amino)-1-hydroxyethyl)salicylamide, EINECS 260-099-3, Medroxalol [USAN:INN:BAN], UNII-7PX96289JA, 5-[1-Hydroxy-2-[[1-methyl-3-[3,4-(methylenedioxy)phenyl]propyl]amino]ethyl]salicylamide, MEDROXALOL [INN], Medroxalol (USAN/INN), MEDROXALOL [USAN], MEDROXALOL [WHO-DD], Oprea1_438410, SCHEMBL120537, CHEMBL113278, orb1688540, SCHEMBL30371313, SCHEMBL31058839, CHEBI:135571, MPQWSYJGFLADEW-UHFFFAOYSA-N, NSC313453, 5-(2-{[4-(2H-1,3-benzodioxol-5-yl)butan-2-yl]amino}-1-hydroxyethyl)-2-hydroxybenzamide, MS-26010, DB-295931, HY-101656, CS-0021752, NS00054754, D04888, Q15409395, RMI 81,968; MEDROXALOL; EINECS 260-099-3; Medroxalolum;, 5-[2-[[3-(1,3-Benzodioxol-5-yl)-1-methylpropyl ]amino]-1-hydroxyethyl ]salicylamide
Theoretical properties:
molecular_formula: C20H24N2O5
molecular_weight: 372.4 g/mol
exact_mass: 372.16852187 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 8
heavy_atom_count: 27
topological_polar_surface_area: 114 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Medroxalol is a member of salicylamides.
chembl: MEDROXALOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Medroxalol is a vasodilator beta blocker also classified as a mixed receptor blocker as it blocks both alpha and beta receptors.
Compound: Metralindole
SMILES: O(c1cc2c(n3CCN(C=4c3c2CCN4)C)cc1)C
InChIKey: GVXBHSBKKJRBMS-UHFFFAOYSA-N
Synonyms: Metralindole, 54188-38-4, Metralindol, Metralindolum, 2QW3FL6OPA, 2,4,5,6-Tetrahydro-9-methoxy-4-methyl-1H-3,4,6a-triazafluoranthene, DTXSID0045705, DTXCID8025705, 1H-3,4,6a-Triazafluoranthene, 2,4,5,6-tetrahydro-9-methoxy-4-methyl-, RefChem:158400, 3-methyl-8-methoxy-(3H)-1,2,5,6-tetrahydropyrazino(1,2,3-ab)-beta-carboline, 12-methoxy-4-methyl-1,4,6-triazatetracyclo(7.6.1.0?,1?.01?,1?)hexadeca-5,9(16),10(15),11,13-pentaene, Metralindole [INN], Incasan, Inkasan, 12-methoxy-4-methyl-1,4,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10(15),11,13-pentaene, NCGC00072886-02, Inkazan, 9-methoxy-4-methyl-2,4,5,6-tetrahydro-1H-3,4,6a-triazafluoranthene, Metralindol [INN-Spanish], Metralindolum [INN-Latin], 1H-3,4,6a-triazafluoranthene, 2,4,5,6-tetrahydro-9-methoxy-4-methyl-, hydrochloride, CAS-54188-38-4, UNII-2QW3FL6OPA, METRALINDOLE [MI], 2,3,5,6-Tetrahydro-8-methoxy-3-methyl-1H-3,4,10b-triazafluoranthen, SCHEMBL49688, orb1737690, CHEMBL1619017, SCHEMBL29414121, CHEBI:135044, GVXBHSBKKJRBMS-UHFFFAOYSA-N, HMS1613O13, ALBB-025485, Tox21_110986, SBB072319, STL032021, AKOS004912856, Tox21_110986_1, DB09306, NCGC00072886-03, ST095878, NS00073184, Q4201098, BRD-K55490269-001-01-6
Theoretical properties:
molecular_formula: C15H17N3O
molecular_weight: 255.31 g/mol
exact_mass: 255.137162174 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 19
topological_polar_surface_area: 29.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Metralindole is a member of beta-carbolines.
chembl: METRALINDOLE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Metralindole (Inkazan) is a reversible inhibitor of monoamine oxidase A (RIMA) which was investigated in Russia as a potential antidepressant.  It is structurally and pharmacologically related to pirlindole.