JAZL/ChemGist-CHON huggingface dataset:
Compound: 69400-55-1
SMILES: O=C(O)C(NC(=O)C(NC(=O)C(NC(=O)C(O)C(N)CC(C)C)C(C)C)C(C)C)CC(=O)O
InChIKey: QFAADIRHLBXJJS-UHFFFAOYSA-N
Synonyms: 69400-55-1, CHEMBL27693, IAM-4095-V, IAM-4095, SCA65594, SMP2_000284, H-bAla(2-OH,3-iBu)-Val-Val-Asp-OH, [(2S,3R)-3-Amino-2-Hydroxy-5-Methyl-hexanoyl]-L-Valyl-L-Valyl-L-Aspartic Acid, 2-[[2-[[2-[(3-amino-2-hydroxy-5-methyl-hexanoyl)amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]butanedioic acid
Theoretical properties:
molecular_formula: C21H38N4O8
molecular_weight: 474.5 g/mol
exact_mass: 474.26896418 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 14
heavy_atom_count: 33
topological_polar_surface_area: 208 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A tetrapeptide comprising (2<i>S</i>,3<i>R</i>)-3-amino-2-hydroxy-5-methylhexanoyl, <small>L</small>-valyl, <small>L</small>-valyl and <small>L</small>-aspartic acid units joined in sequence
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: The following is a partial list of minor planets, running from minor-planet number 69001 through 70000, inclusive. The primary data for this and other partial lists is based on JPL's "Small-Body Orbital Elements" and data available from the Minor Planet Center. Critical list information is also provided by the MPC, unless otherwise specified from Lowell Observatory. A detailed description of the table's columns and additional sources are given on the main page including a complete list of every page in this series, and a statistical break-up on the dynamical classification of minor planets.
Also see the summary list of all named bodies in numerical and alphabetical order, and the corresponding naming citations for the number range of this particular list. New namings may only be added to this list after official publication, as the preannouncement of names is condemned by the Working Group for Small Bodies Nomenclature of the International Astronomical Union.
Compound: Isobutyronitrile
SMILES: N#CC(C)C
InChIKey: LRDFRRGEGBBSRN-UHFFFAOYSA-N
Synonyms: Isobutyronitrile, 2-METHYLPROPANENITRILE, 78-82-0, Isopropyl cyanide, 2-Methylpropionitrile, Propanenitrile, 2-methyl-, Dimethylacetonitrile, 2-Cyanopropane, Isopropyl nitrile, Isopropylnitrile, 1-Cyano-1-methylethane, Isopropylkyanid, 2-Methylpropane nitrile, alpha-Methylpropanenitrile, ISOBUTANENITRILE, UN2284, DTXSID5026461, Propanoic acid, 2-methyl-, nitrile, 699AWF2WV2, NSC-60536, DTXCID606461, CHEBI:28638, UN-2284, RefChem:149123, 201-147-5, Propanenitrile,2-methyl-, MFCD00001873, NSC 60536, .alpha.-Methylpropanenitrile, Isopropylkyanid [Czech], CAS-78-82-0, HSDB 5221, EINECS 201-147-5, ISO BUTYRO NITRILE, BRN 1340512, UNII-699AWF2WV2, 2-propylcyanide, AI3-28525, CCRIS 9442, iso-butyronitrile, Isopropyl-d6Nitrile, 2-methyl-propionitrile, iso-C3H7CN, 2-methyl-propanenitrile, Isobutyronitrile, 99%, Prasugrel Impurity N17, Isobutyronitrile, 99.6%, (CH3)2CHCN, SCHEMBL14877, SCHEMBL40654, SCHEMBL94704, ISOBUTYRONITRILE [MI], 4-02-00-00853 (Beilstein Handbook Reference), WLN: NCY1&1, SCHEMBL3681200, SCHEMBL4685849, SCHEMBL5070212, CHEMBL1492874, SCHEMBL26985661, NSC60536, Tox21_201929, Tox21_303042, AKOS000119968, UN 2284, MSK005095-1000M, NCGC00091769-01, NCGC00091769-02, NCGC00257156-01, NCGC00259478-01, 2-Methylpropanenitrile, Isopropyl cyanide, I0112, NS00038007, EN300-19661, C02420, Isobutyronitrile [UN2284]  [Flammable liquid], F095064, InChI=1/C4H7N/c1-4(2)3-5/h4H,1-2H, Isobutyronitrile Solution in Methanol, 1000ug/mL, Q1960244, F0001-2057
Theoretical properties:
molecular_formula: C4H7N
molecular_weight: 69.11 g/mol
exact_mass: 69.057849228 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 5
topological_polar_surface_area: 23.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
odor: Almond-like odor
boiling_point: 219 °F at 760 mmHg (EPA, 1998)
melting_point: -96.7 °F (EPA, 1998)
density: 0.733 to 0.7608 at 68 to 86 °F (EPA, 1998)
solubility: Slight (NIOSH, 2024)
flash_point: 47 °F (EPA, 1998)
vapor_pressure: 100 mmHg at 130 °F (NIOSH, 2024)
Descriptions:
pubchem: Isobutyronitrile is an aliphatic nitrile that is acetonitrile in which two of the hydrogens have been replaced by methyl groups. It has a role as a polar aprotic solvent. It is a volatile organic compound and an aliphatic nitrile.
chebi: An aliphatic nitrile that is acetonitrile in which two of the hydrogens have been replaced by methyl groups.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Isobutyronitrile is a complex organic molecule that has recently been found in several meteorites arrived from space. The singularity of this chemical is due to the fact that it is the only one among the molecules arriving from the universe that has a branched, rather than straight, carbon backbone. The backbone is also larger than usual, in comparison with others.
Compound: nothoapiole
SMILES: O1c2c(OC)c(OC)c(CC=C)c(c2OC1)OC
InChIKey: IWGPXDGGZYMDJF-UHFFFAOYSA-N
Synonyms: nothoapiole, Radiatinin, 22934-74-3, U5MRY34GEB, 4,5,7-trimethoxy-6-prop-2-enyl-1,3-benzodioxole, 1,3-Benzodioxole, 4,5,7-trimethoxy-6-(2-propenyl)-, DTXSID30945617, RefChem:166806, DTXCID001373929, Nothoapiol, UNII-U5MRY34GEB, orb2814836, CHEMBL5289209, SCHEMBL29549259, 1,3-Benzodioxole,4,5,7-trimethoxy-6-(2-propen-1-yl)-, IWGPXDGGZYMDJF-UHFFFAOYSA-N, 4,5,7-TRIMETHOXY-6-(PROP-2-EN-1-YL)-2H-1,3-BENZODIOXOLE, Q21099684, 1,3-BENZODIOXOLE, 4,5,7-TRIMETHOXY-6-(2-PROPEN-1-YL)-, 4,5,7-TRIMETHOXY-6-(2-PROPEN-1-YL)-1,3-BENZODIOXOLE, BENZENE, 1-ALLYL-2,3,6-TRIMETHOXY-4,5-(METHYLENEDIOXY)-
Theoretical properties:
molecular_formula: C13H16O5
molecular_weight: 252.26 g/mol
exact_mass: 252.09977361 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 5
heavy_atom_count: 18
topological_polar_surface_area: 46.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a unknown type listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Nothoapiole is a phenylpropene, a natural organic compound present in the essential oil of Perilla frutescens from Jeju Island in Korea and the major component of the essential oil obtained from the roots of Pleurospermum angelicoides Benth. It is also found in the essential oil of black caraway (Carum bulbocastanum) fruits and Carum nigrum.
This highly oxygenated phenylpropanoid, previously reported in a few Carum species, is structurally and biogenetically related to myristicin, apiole and dillapiole.
Compound: dihexa
SMILES: O=C(NCCCCCC(=O)N)[C@@H](NC(=O)[C@@H](NC(=O)CCCCC)Cc1ccc(O)cc1)[C@H](CC)C
InChIKey: XEUVNVNAVKZSPT-JTJYXVOQSA-N
Synonyms: dihexa, 1401708-83-5, L-Isoleucinamide, N-(1-oxohexyl)-L-tyrosyl-N-(6-amino-6-oxohexyl)-, 9WYX65A5C2, PNB-0408, DTXSID701032895, ATH-1001, 6-(2-(2-Hexanamido-3-(4-hydroxyphenyl)propanamido)-3-methylpentanamido)hexanamide, N-(1-OXOHEXYL)-L-TYROSYL-N-(6-AMINO-6-OXOHEXYL)-L-ISOLEUCINAMIDE, RefChem:1090816, DTXCID001517923, N-hexanoic-Tyr-Ile-(6) aminohexanoic amide, Hexanoyl-Tyr-Ile-Ahx-NH2, (2S,3S)-N-(6-amino-6-oxohexyl)-2-[[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide, C27H44N4O5, UNII-9WYX65A5C2, Dihexa (PNB-0408)?, orb1685499, SCHEMBL29360860, GLXC-25923, MFCD30533409, AKOS040759118, CS-6864, 6-[(2S,3S)-2-[(2S)-2-hexanamido-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]hexanamide, DA-62870, HY-16969, PNB-0408; Hexanoyl-Tyr-Ile-Ahx-NH2, TS-09667, H20471, (2S,3S)-N-(6-amino-6-oxo-hexyl)-2-[[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanamide
Theoretical properties:
molecular_formula: C27H44N4O5
molecular_weight: 504.7 g/mol
exact_mass: 504.33117052 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 18
heavy_atom_count: 36
topological_polar_surface_area: 151 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Dihexa (developmental code PNB-0408; also known as N-hexanoic-Tyr-Ile-(6) aminohexanoic amide) is an oligopeptide drug derived from angiotensin IV that binds with high affinity to hepatocyte growth factor (HGF) and potentiates its activity at its receptor, c-Met. The compound has been found to potently improve cognitive function in animal models of Alzheimer's disease-like mental impairment. In an assay of neurotrophic activity, dihexa was found to be seven orders of magnitude more potent than brain-derived neurotrophic factor.
According to a patent, "Short duration safety studies with dihexa have uncovered no apparent toxicity. Of particular note is a lack of neoplastic induction, since c-Met is recognized as an oncogene. This is unsurprising since oncogenesis requires multiple mutations including both oncogene induction and tumor suppressor attenuation."
Compound: Evenamide
SMILES: O=C(N(C)C)CNCCc1cc(OCCCC)ccc1
InChIKey: GRHBODILPPXVKN-UHFFFAOYSA-N
Synonyms: Evenamide, Evenamide [INN], evenamida, UNII-ON5S6N53JS, ON5S6N53JS, EVENAMIDE [WHO-DD], NW-3509, 2-((2-(3-Butoxyphenyl)ethyl)amino)-N,N-dimethylacetamide, 2-[[2-(3-Butoxyphenyl)ethyl]amino]-N,N-dimethylacetamide, Acetamide, 2-((2-(3-butoxyphenyl)ethyl)amino)-N,N-dimethyl-, evenamidum, RefChem:139668, 1092977-61-1, 2-((3-Butoxyphenethyl)amino)-N,N-dimethylacetamide, MFCD28502433, 2-[(3-Butoxyphenethyl)amino]-N,N-dimethylacetamide, 2-[2-(3-butoxyphenyl)ethylamino]-N,N-dimethylacetamide, Evenamid, orb1308318, SCHEMBL3025285, CHEMBL3678076, SCHEMBL29389974, BDBM161090, DTXSID101032897, EX-A9007, STB97761, XH1604, AKOS027335779, SB18910, AC-35786, AS-48527, HY-17612, SY244487, CS-0014697, F50592, Q21098995, 2-[2-(3-butoxyphenyl)ethylamino]-N,N-dimethyl-acetamide, US9051240, 2-[2-(3-Butoxyphenyl)-ethylamino]-N,N-dimethylacetamide
Theoretical properties:
molecular_formula: C16H26N2O2
molecular_weight: 278.39 g/mol
exact_mass: 278.199428076 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 9
heavy_atom_count: 20
topological_polar_surface_area: 41.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: EVENAMIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Evenamide (INNTooltip International Nonproprietary Name) (developmental code names NW-3509, NW-3509A) is a selective voltage-gated sodium channel blocker, including (and not limited to) subtypes Nav1.3, Nav1.7, and Nav1.8, which is described as an antipsychotic and is under development by Newron Pharmaceuticals as an add-on therapy for the treatment of schizophrenia. The drug has shown efficacy in animal models of psychosis, mania, depression, and aggression. 
The drug was discovered by Newron Pharmaceuticals SpA, a pharmaceutical company located in Italy. Enigma TRS -1 and -2 Phase 3 trials were announced in late 2025.
Compound: C24H32N6O11
SMILES: O=[N+]([O-])c1cc2C(=O)NC(C(=O)NC(C(=O)NC(CCOc2cc1)C(=O)NCC(=O)O)CCCCN)CCC(=O)O
InChIKey: DVJXNXPFYJIACK-UHFFFAOYSA-N
Synonyms: C24H32N6O11, SCHEMBL18371724, NKA25178, 3-[8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid
Theoretical properties:
molecular_formula: C24H32N6O11
molecular_weight: 580.5 g/mol
exact_mass: 580.21290586 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 12
rotatable_bond_count: 10
heavy_atom_count: 41
topological_polar_surface_area: 272 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Tavilermide (INN; development code MIM-D3) is a selective, cyclic tripeptide partial agonist of TrkA. This class of drugs is sometimes referred to as nerve growth factor (NGF) mimetics. Tavilermide was first synthesized by Burgess and co-workers at Texas A&M University with the intention of producing TrkA agonists. It is under development by Mimetogen Pharmaceuticals as an ophthalmic (eye drop) solution for the treatment of dry eyes, and is in phase III clinical trials for this indication. Tavilermide is currently being evaluated in two multi-center phase III clinical studies in the United States for the treatment of dry eye disease.[1] Tavilermide is also in phase I clinical trials for the treatment of glaucoma; studies are ongoing.
SMILES: O=C1N([C@H](C(=O)NCC(=O)O[C@H]([C@@H](C(CC(N[C@H]1C)=O)=C)C)/C(=C/C=C/C(C)(C)C)/C)C(C)C)C
InChIKey: TYCMYIZCBRIDDR-GHGXTVDISA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: METHOXYPIPERAMIDE
SMILES: O=C(N1CCN(C)CC1)c2ccc(OC)cc2
InChIKey: DWPVVZZGGGCRRM-UHFFFAOYSA-N
Synonyms: METHOXYPIPERAMIDE, QD2GQ3VGF4, 67023-02-3, Piperazine, 1-(4-methoxybenzoyl)-4-methyl-, Methanone, (4-methoxyphenyl)(4-methyl-1-piperazinyl)-, RefChem:157097, Meop, Mexp, UNII-QD2GQ3VGF4, (4-methoxyphenyl)(4-methylpiperazin-1-yl)methanone, BAS 03215882, Oprea1_462004, Oprea1_820066, (4-methoxyphenyl)-(4-methylpiperazin-1-yl)methanone, SCHEMBL10053023, DTXSID501032899, HMS5217D09, STK408103, AKOS000640581, 4-methoxyphenyl 4-methylpiperazinyl ketone, ST50909352, (4-METHOXYPHENYL)(4-METHYLPIPERAZINO)METHANONE, Z31434076
Theoretical properties:
molecular_formula: C13H18N2O2
molecular_weight: 234.29 g/mol
exact_mass: 234.136827821 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 17
topological_polar_surface_area: 32.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Methoxypiperamide (also known as MeOP and MEXP) is a psychoactive drug of the piperazine class that has been sold online as a designer drug. It is the 4-methoxy-α-keto analog of methylbenzylpiperazine.
Very little data exists about the pharmacology and toxicity of methoxypiperamide; however, the US state of Vermont classifies it as a hallucinogen.
Compound: Sacubitrilat
SMILES: O=C(O)[C@@H](C[C@H](NC(=O)CCC(=O)O)Cc1ccc(-c2ccccc2)cc1)C
InChIKey: DOBNVUFHFMVMDB-BEFAXECRSA-N
Synonyms: Sacubitrilat, 149709-44-4, LBQ657, LBQ-657, (2R,4S)-5-([1,1'-Biphenyl]-4-yl)-4-(3-carboxypropanamido)-2-methylpentanoic acid, SPI5PBF81S, DTXSID10164369, (2R,4S)-5-(Biphenyl-4-yl)-4-((3-carboxypropionyl)amino)-2-methylpentanoic acid, (2R,4S)-5-(Biphenyl-4-yl)-4-[(3-carboxypropionyl)amino]-2-methylpentanoic acid, (2R,4S)-5-{[1,1'-biphenyl]-4-yl}-4-(3-carboxypropanamido)-2-methylpentanoic acid, sacubitrilate, sacubitrilatum, (2R,4S)-4-((4-hydroxy-4-oxobutanoyl)amino)-2-methyl-5-(4-phenylphenyl)pentanoic acid, (2R,4S)-4-[(4-hydroxy-4-oxobutanoyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid, (2R,4S)-5-((1,1'-biphenyl)-4-yl)-4-(3-carboxypropanamido)-2-methylpentanoic acid, RefChem:180798, DTXCID8086860, Desethyl Sacubitril, MFCD00921225, CHEMBL417007, (2R,4S)-4-(3-carboxypropanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic Acid, [1,1'-Biphenyl]-4-pentanoic acid, gamma-[(3-carboxy-1-oxopropyl)amino]-alpha-methyl-, (alphaR,gammaS)-, UNII-SPI5PBF81S, LBQ 657, [S-(R*,S*)]-?-[(3-Carboxy-1-oxopropyl)amino]-a-methyl-[1,1'-Biphenyl]-4-pentanoic Acid; (2R,4S)-4-[(3-Carboxy-1-oxopropyl)amino]-4-[(p-phenylphenyl)methyl]-2-methylbutanoic Acid; (2R,4S)-5-(Biphenyl-4-yl)-4-[(3-carboxypropionyl)amino]-2-methylpentanoic Acid; Sacubitrilat; LBQ 657, SACUBITRILAT [MI], LCZ-696 Impurity 1, SACUBITRILAT [INN], LBQ-657(Sacubitrilat)?, SACUBITRILAT [WHO-DD], SCHEMBL391633, GTPL7858, orb1296199, orb3141349, DOBNVUFHFMVMDB-BEFAXECRSA-N, GLXC-08145, ZFA70944, BDBM50034842, s3388, AKOS027430337, CS-6593, DB14127, DA-77644, DS-18950, HY-17620, LBQ657, >=97% (HPLC), NS00068594, C72846, F516470, Q27088681, (2R,4S)-4-(3-carboxypropanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acidEE, (2R,4S)-5-([1,1'-biphenyl]-4-yl)-4-[(3-carboxypropanoyl)amino]-2-methylpentanoic acid, (2R,4S)-5-Biphenyl-4-yl-4-(3-carboxy-propionylamino)-2-methyl-pentanoic acid, (2R,4S)-5-Biphenyl-4-yl-4-(3-carboxypropionylamino)-2-methyl-pentanoic acid, [1,1'-Biphenyl]-4-pentanoic acid, |A-[(3-carboxy-1-oxopropyl)amino]-|A-methyl-, (|AR,|AS)-, 6LD
Theoretical properties:
molecular_formula: C22H25NO5
molecular_weight: 383.4 g/mol
exact_mass: 383.17327290 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 10
heavy_atom_count: 28
topological_polar_surface_area: 104 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: LBQ-657 is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Sacubitrilat (INN; or LBQ657) is the active metabolite of the antihypertensive drug sacubitril, which is used in the treatment of heart failure.
Compound: Mexedrone
SMILES: O=C(c1ccc(C)cc1)C(NC)COC
InChIKey: JHGDCSPZKQLBOP-UHFFFAOYSA-N
Synonyms: Mexedrone, 2AFZ6G3X7J, 3-methoxy-2-(methylamino)-1-(4-methylphenyl)propan-1-one, 2166915-02-0, DTXSID401032903, RefChem:158431, DTXCID201517931, UNII-2AFZ6G3X7J, 3-Methoxy-2-(methylamino)-1-(4-methylphenyl)-1-propanone, 1-Propanone, 3-methoxy-2-(methylamino)-1-(4-methylphenyl)-, RLD91502
Theoretical properties:
molecular_formula: C12H17NO2
molecular_weight: 207.27 g/mol
exact_mass: 207.125928785 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 15
topological_polar_surface_area: 38.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Mexedrone (also known as 4-MMC-MeO) is a stimulant and an entactogen drug of the cathinone class that has been sold online as a designer drug. It is the alpha-methoxy derivative of Mephedrone.
Compound: 5-Methoxymethylone
SMILES: O=C(c1cc(OC)c2OCOc2c1)C(NC)C
InChIKey: MPMHRFOOZMFFBD-UHFFFAOYSA-N
Synonyms: 5-Methoxymethylone, 5-Methoxy-methylone, betaK-Mmdma, 2-a1Mp, W4E3L5NY7Z, .BETA.K-MMDMA, 2230716-98-8, 1-(7-Methoxy-benzo(1,3)dioxol-5-yl)-2-methylamino-propan-1-one, 1-Propanone, 1-(7-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)-, RefChem:103071, UNII-W4E3L5NY7Z, DTXSID101032904, PD045240
Theoretical properties:
molecular_formula: C12H15NO4
molecular_weight: 237.25 g/mol
exact_mass: 237.10010796 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 17
topological_polar_surface_area: 56.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 5-Methoxymethylone (also known as 2-A1MP and βk-MMDMA) is a chemical compound of the cathinone class which has been sold online as a designer drug. It is the beta-ketone version of 5-Methoxy-MDMA. The more common name 2-AIMP/2-A1MP does not appear to relate to the molecular structure. In comparison with methylone, the two compounds differ by the addition of a methoxy group at the 5th carbon atom of the aromatic ring. The toxicity of this compound is unknown.
Compound: Metastat
SMILES: O=C1c2c(O)cccc2C[C@@H]3C1=C(O)[C@]4(O)C(=O)C(=C(O)C[C@@H]4C3)C(=O)N
InChIKey: ZXFCRFYULUUSDW-OWXODZSWSA-N
Synonyms: Metastat, RefChem:201637, Incyclinide, 15866-90-7, CMT-3, COL-3, (4aS,5aR,12aS)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide, NSC-683551, 21G64WZQ4I, Incyclinide (USAN), INCYCLINIDE [USAN], (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide, 2-Naphthacenecarboxamide, 1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4aS,5aR,12aS)-, Tetracycline CMT-3, Incyclinide [USAN:INN], CMT 3, COL 3, UNII-21G64WZQ4I, Inciclinida, 4-De(dimethylamino)sancycline, Metastat (TN), NSC 683551, INCYCLINIDE [INN], 4-De(dimethylamino)-6-demethyl-6-deoxytetracycline, CMT-3;COL-3, orb1308198, SCHEMBL1649092, SCHEMBL8070405, CHEMBL2104970, SCHEMBL29372889, DTXSID801032905, EX-A10361, MFCD09970644, AKOS040741877, CS-7504, DB11647, DA-74470, HY-13648, MS-25976, NS00068709, D04519, E87844, Q27253551, (4AS,5AR,12AS)-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-2-NAPHTHACENECARBOXAMIDE, 2-Naphthacenecarboxamide, 1,4,4a,5,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4aS-(4aalpha,5aalpha,12aalpha))-
Theoretical properties:
molecular_formula: C19H17NO7
molecular_weight: 371.3 g/mol
exact_mass: 371.10050188 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 1
heavy_atom_count: 27
topological_polar_surface_area: 158 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: INCYCLINIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Incyclinide (proposed trade name Metastat) is a chemically modified tetracycline antibiotic that was investigated in clinical trials for the treatment of rosacea, various tumours, allergic and inflammatory diseases and a number of other conditions.
Data from animal studies suggest that centrally infused incyclinide attenuates microglial mediated neuroinflammation in the paraventricular nucleus of the hypothalamus and sympathetic activation in angiotensin II-induced hypertension. This was also associated with unique changes in gut microbial communities and profound attenuation of gut pathology in animal models of hypertension.
Compound: 5-Meo-malt
SMILES: O(c1cc2c([nH]cc2CCN(CC=C)C)cc1)C
InChIKey: AJHGTCBMUIJSQL-UHFFFAOYSA-N
Synonyms: 5-Meo-malt, 1373918-64-9, 5-Methoxy-N-methyl-N-allyltryptamine, 2G9RT827RJ, 1H-Indole-3-ethanamine, 5-methoxy-N-methyl-N-2-propen-1-yl-, N-(2-(5-Methoxy-1H-indol-3-yl)ethyl)-N-methylprop-2-en-1-amine, RefChem:103001, 5-methoxy MALT, UNII-2G9RT827RJ, SCHEMBL20970958, SCHEMBL29795172, DTXSID501032906, PD156643, N-[2-(5-methoxy-1h-indol-3-yl)ethyl]-N-methyl-prop-2-en-1-amine
Theoretical properties:
molecular_formula: C15H20N2O
molecular_weight: 244.33 g/mol
exact_mass: 244.157563266 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 6
heavy_atom_count: 18
topological_polar_surface_area: 28.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 5-MeO-MALT, also known as 5-methoxy-N-methyl-N-allyltryptamine, is a psychedelic drug of the tryptamine family related to 5-MeO-DALT.
5-MeO-MALT was first described in the literature in 2004. It was encountered as a novel designer drug in 2014. The drug's pharmacology was studied and described in greater detail in 2024.