JAZL/ChemGist-CHON huggingface dataset:
Compound: 1-Hydroxy-7-azabenzotriazole
SMILES: On1nnc2c1nccc2
InChIKey: FPIRBHDGWMWJEP-UHFFFAOYSA-N
Synonyms: 1-Hydroxy-7-azabenzotriazole, 39968-33-7, HOAt, 7-Aza-1-hydroxybenzotriazole, TX8XYH09H0, RefChem:433155, 433-840-5, 609-760-3, 3H-[1,2,3]triazolo[4,5-b]pyridin-3-ol, 3-hydroxytriazolo[4,5-b]pyridine, 3H-1,2,3-Triazolo[4,5-b]pyridine, 3-hydroxy-, HOAT solution, MFCD00210053, 57115-46-5, 1-hydroxyl-7-azabenzotriazole, 1-Hydroxy-7-azabenzotriazole solution, 3H-(1,2,3)triazolo(4,5-b)pyridin-3-ol, 1,2,3-triazolo[5,4-b]pyridin-3-ol, [1,2,3]Triazolo[4,5-b]pyridin-3-ol, HOAt 1-Hydroxy-7-azabenzotriazole, 3H-1,2,3-triazolo[4,5-b]pyridine-3-ol, (1,2,3)TRIAZOLO(4,5-B)PYRIDIN-3-OL, 3H-1,2,3-Triazolo(4,5-b)pyridine, 3-hydroxy-, 3H-1,2,3-TRIAZOLO(4,5-B)PYRIDINE-3-OL, 1-Hydroxy-7-azabenzotriazole (HOAt), 1-Hydroxy-7-azabenzotriazole(wetted with water >15%), HOAT [1-Hydroxy-7-azabenzotriazole], UNII-TX8XYH09H0, 3H-1,2,3-Triazolo[4,5-b]pyridin-3-ol, HOAt Form I, HOAt Form II, 1-hydroxy-7azabenzotriazole, 1-hydroxy-t-axabenzotrazole, SCHEMBL5393, 1-hydroxy-7-azabenzotriazol, 1-hydroxy-7-azabenztriazole, 1-hydroxy-7 azabenzotriazole, HOAt - 0.6M in DMF, SCHEMBL537916, SCHEMBL563818, SCHEMBL608803, 1-hydroxy-7-aza-benzotriazole, 1-hydroxy-7-azabenzo-triazole, DTXSID0075239, SCHEMBL29356921, SCHEMBL29376241, SCHEMBL29442847, ALBB-006385, HY-Z0275, BBL104414, SBB048183, STK503884, HOAt   1-Hydroxy-7-azabenzotriazole, AKOS000265235, CS-W019594, EBC-151069, SB40481, AC-24873, AS-11821, BP-12721, FH162259, MFCD00210053 (DMA SOLUTION), SY010492, SY273354, 1-HYDROXY-7-AZABENZOTRIAZOLE [MI], 1-hydroxy-7-aza-1H-1,2,3-benzotriazole, DB-226262, NS00030690, ST50946709, T1673, 3H-[1,2,3]-Triazolo[4,5-b]pyridin-3-ol, EN300-194281, 1-HYDROXY-1H-V-TRIAZOLO(4,5-B)PYRIDINE, 1-Hydroxy-7-azabenzotriazole solution, 1 M in DMA, Q4545784, W-202647, 1-Hydroxy-7-azabenzotriazol, 0.6 M solution in DMF, 1-Hydroxy-7-azabenzotriazole solution, 0.6 M in DMF, Z1203162550, 1-Hydroxy-7-azabenzotriazole (HOAt), Solution 0.6M in DMF, 1-Hydroxy-7-azabenzotriazole; 3H-[1,2,3]-Triazolo[4,5-b]pyridin-3-ol, 3H-1,2,3-Triazolo[4,5-b]pyridin-3-ol(Discontinued,See C4X-113574), InChI=1/C5H4N4O/c10-9-5-4(7-8-9)2-1-3-6-5/h1-3,10
Theoretical properties:
molecular_formula: C5H4N4O
molecular_weight: 136.11 g/mol
exact_mass: 136.03851076 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 63.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 1-Hydroxy-7-azabenzotriazole (HOAt) is a triazole used as a peptide coupling reagent. It suppresses racemization that can otherwise occur during the reaction.
HOAt has a melting point of 213-216 °C.
Compound: 2,5-DIMETHYLHEXANE
SMILES: C(CCC(C)C)(C)C
InChIKey: UWNADWZGEHDQAB-UHFFFAOYSA-N
Synonyms: 2,5-DIMETHYLHEXANE, 592-13-2, Biisobutyl, Hexane, 2,5-dimethyl-, PCS13D63P8, NSC-74172, DTXSID4073201, RefChem:82959, DTXCID7042564, 209-745-8, 2,5-DIMETHYL HEXANE, MFCD00008951, Diisobutyl, NSC74172, EINECS 209-745-8, Hexane,5-dimethyl-, NSC 74172, 2,5-dimethyl-hexane, UNII-PCS13D63P8, SCHEMBL26458, SCHEMBL57015, SCHEMBL79844, SCHEMBL83492, SCHEMBL83493, 2,5-Dimethylhexane, 99%, SCHEMBL129819, SCHEMBL7617473, SCHEMBL10895582, SCHEMBL16469013, SCHEMBL16964895, SCHEMBL17558050, SCHEMBL23069500, SCHEMBL23069503, SCHEMBL23069509, SCHEMBL28057845, AKOS015841746, AS-81291, DB-053340, D1226, NS00034107, D89815, Q2813798, InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H
Theoretical properties:
molecular_formula: C8H18
molecular_weight: 114.23 g/mol
exact_mass: 114.140850574 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 3
heavy_atom_count: 8
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 30.3 [mmHg]
Descriptions:
wikipedia: 2,5-Dimethylhexane is a branched alkane used in the aviation industry in low revolutions per minute helicopters.  As an isomer of octane, the boiling point is very close to that of octane, but can in pure form be slightly lower. 2,5-Dimethylhexane is moderately toxic.
Compound: 2-Methyl-2-butene
SMILES: C(=CC)(C)C
InChIKey: BKOOMYPCSUNDGP-UHFFFAOYSA-N
Synonyms: 2-Methyl-2-butene, 2-Methylbut-2-ene, 513-35-9, AMYLENE, Trimethylethylene, 2-Butene, 2-methyl-, n-Amylene, beta-Isoamylene, 3-Methyl-2-butene, 2-Methylbutene-2, 1,1,2-Trimethylethylene, Ethylene, trimethyl-, .beta.-Isoamylene, MFCD00009276, NSC 74118, HR68LQ4T3X, (CH3)2C=CHCH3, NSC-74118, 2-Methyl-2-butene, Technical Grade 90%, 28265-98-7, Amylene (VAN), UNII-HR68LQ4T3X, b-isoamylene, iso-amylene, Methyl butene, trimethyl ethene, ss -Isoamylene, HSDB 2072, 2-methyl2-butene, P1W, EINECS 208-156-3, 2-methyl 2-butene, 2-methyl-2 butene, 2-Methyl-2-buten, UN2460, 2-methy-but-2-ene, 2-methyl-but-2-ene, 1,2-Trimethylethylene, AMYLENE [HSDB], AI3-37711, AMYLENE [MI], EC 208-156-3, SCHEMBL3207, SCHEMBL18791, SCHEMBL19441, SCHEMBL20474, SCHEMBL20475, SCHEMBL84212, 2-Methyl-2-butene [UN2460]  [Flammable liquid], SCHEMBL124185, SCHEMBL334326, SCHEMBL687113, SCHEMBL935643, SCHEMBL2882504, SCHEMBL5987884, DTXSID8027165, SCHEMBL11515427, SCHEMBL15561542, SCHEMBL15561553, SCHEMBL16861455, CHEBI:28798, CHEBI:53406, CHEBI:77916, WLN: 2UY1&1, NSC74118, AKOS009157092, UN 2460, 2-Methyl-2-butene, analytical standard, 2-Methyl-2-butene, >=95.0% (GC), 2-Methyl-2-butene, technical grade, 90%, M0708, NS00002546, P0067, EN300-50207, 2-Methyl-2-butene, Technical Grade 90per cent, F155300, InChI=1/C5H10/c1-4-5(2)3/h4H,1-3H, Q2187069, 2-Methyl-2-butene, >=99%, purified by redistillation, 2-Methyl-2-butene, tech. 90%, remainder mainly 2-methyl-1-butene
Theoretical properties:
molecular_formula: C5H10
molecular_weight: 70.13 g/mol
exact_mass: 70.078250319 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 5
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: LIQUID AT ROOM TEMPERATURE
color: LIQUID AT ROOM TEMPERATURE
odor: Disagreeable odor
boiling_point: 37.5-38.5 °C
melting_point: -133.61 °C
density: 0.66 @ 15 °C/4 °C
solubility: Practically insol in water; miscible with alcohol, ether
flash_point: less than 20 °F (NFPA, 2010)
vapor_pressure: 468.0 [mmHg]
Descriptions:
pubchem: Rubber particle is a polymer consisting of cis-linked prenyl units. It contains a cis-1,4-polyisoprene.
chebi: A polymer consisting of <i>cis</i>-linked prenyl units.
wikipedia: 2-Methyl-2-butene, 2m2b, 2-methylbut-2-ene, beta-isoamylene, or trimethylethylene is an alkene hydrocarbon with the molecular formula C5H10. It is a flammable liquid.
Used as a free radical scavenger in trichloromethane  and dichloromethane. It is also used to scavenge  hypochlorous acid (HOCl) in the Pinnick oxidation.
John Snow, the English physician,  experimented with it in the 1840s as an anesthetic.
Compound: Ethenedione
SMILES: O=C=C=O
InChIKey: FONOSWYYBCBQGN-UHFFFAOYSA-N
Synonyms: Ethenedione, Ethylenedione, 4363-38-6, P4RWY4EEW6, NSC-235812, RefChem:1084615, ethene-1,2-dione, oxoketene, Carbon oxide (C2O2), Ethylene dione, alpha-oxoketene, NSC235812, UNII-P4RWY4EEW6, SCHEMBL29245, DTXSID80311020, Q3120751
Theoretical properties:
molecular_formula: C2O2
molecular_weight: 56.02 g/mol
exact_mass: 55.989829239 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 4
topological_polar_surface_area: 34.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Ethylene dione or ethylenedione, also called dicarbon dioxide, carbon peroxide, ethenedione, or ethene-1,2-dione, is a chemical compound with the formula C2O2 or O=C=C=O.  It is an oxide of carbon (an oxocarbon), and can be described as the carbon-carbon covalent  dimer of carbon monoxide. It can also be thought of as the dehydrated form of glyoxylic acid (H(C=O)COOH), or a ketone of ethenone H2C=C=O.
Compound: 2,3-Oxiranedione
SMILES: O=c1oc1=O
InChIKey: PFPYHYZFFJJQFD-UHFFFAOYSA-N
Synonyms: 2,3-Oxiranedione, DTXSID00632683, 308818-63-5, RefChem:1059515, DTXCID10583435, oxalic anhydride, Oxirane-2,3-dione, Oxalsaureanhydrid, SCHEMBL308325, PFPYHYZFFJJQFD-UHFFFAOYSA-N, Q912268
Theoretical properties:
molecular_formula: C2O3
molecular_weight: 72.02 g/mol
exact_mass: 71.984743858 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 5
topological_polar_surface_area: 46.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 3',4'-Methylenedioxy-alpha-pyrrolidinopropiophenone
SMILES: O=C(c1cc2OCOc2cc1)C(N3CCCC3)C
InChIKey: NIYQOTCYXGXMPI-UHFFFAOYSA-N
Synonyms: 3',4'-Methylenedioxy-alpha-pyrrolidinopropiophenone, RefChem:910423, 3',4'-M-alpha-PP, MDPPP, 783241-66-7, UNII-83IP4LIH8E, 83IP4LIH8E, 1-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylpropan-1-one, 1-(1,3-Benzodioxol-5-yl)-2-(1-pyrrolidinyl)-1-propanone, SCHEMBL15162174, SCHEMBL29395300, R,S-3',4'-methylenedioxy-.alpha.-pyrrolidinopropiophenone, CHEBI:183475, NIYQOTCYXGXMPI-UHFFFAOYSA-N, DTXSID001024625, PD048507, NS00005781, 3',4'-methylenedioxy-a-pyrrolidinopropiophenone, 3,4-Methylenedioxy-alpha-Pyrrolidinopropiophenone, Q4634029, 1-Propanone, 1-(1,3-benzodioxol-5-yl)-2-(1-pyrrolidinyl)-, 3',4'-METHYLENEDIOXY-.ALPHA.-PYRROLIDINOPROPIOPHENONE
Theoretical properties:
molecular_formula: C14H17NO3
molecular_weight: 247.29 g/mol
exact_mass: 247.12084340 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 18
topological_polar_surface_area: 38.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3,4-Methylenedioxy-alpha-pyrrolidinopropiophenone is a member of benzodioxoles.
wikipedia: 3',4'-Methylenedioxy-α-pyrrolidinopropiophenone (MDPPP) is a stimulant designer drug. It was sold in Germany in the late 1990s and early 2000s as an ingredient in imitation ecstasy (MDMA) pills. It shares a similar chemical structure with α-PPP and MDPV, and has been shown to have reinforcing effects in rats.
Compound: 4'-Methyl-alpha-pyrrolidinopropiophenone
SMILES: O=C(c1ccc(C)cc1)C(N2CCCC2)C
InChIKey: APSJUNFBAXIXLK-UHFFFAOYSA-N
Synonyms: 4'-Methyl-alpha-pyrrolidinopropiophenone, MPPP cpd, RefChem:524391, 28117-80-8, 4-MePPP, 1-(4-methylphenyl)-2-pyrrolidin-1-ylpropan-1-one, 4'-Methyl-.alpha.-pyrrolidinopropiophenone, DEA No. 7498, 1-(4-Methylphenyl)-2-(1-pyrrolidinyl)-1-propanone, 0TY023967I, UNII-0TY023967I, MEPPP, M.ALPHA.PPP, 4'-MePPP, J1.756.931G, 1-(4-methylphenyl)-2-(pyrrolidin-1-yl)propan-1-one, SCHEMBL17644179, DTXSID80891438, APSJUNFBAXIXLK-UHFFFAOYSA-N, CHEBI:181456, 4'-Methyl-a-pyrrolidinopropiophenone, AKOS009049776, PD046498, NS00000053, 4'-METHYL-.ALPHA.-PYRROLIDINO-PROPIOPHENONE, Q4043329, PROPIOPHENONE, 4'-METHYL-2-(1-PYRROLIDINYL)-, 1-Propanone, 1-(4-methylphenyl)-2-(1-pyrrolidinyl)-
Theoretical properties:
molecular_formula: C14H19NO
molecular_weight: 217.31 g/mol
exact_mass: 217.146664230 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 16
topological_polar_surface_area: 20.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 4'-Methyl-alpha-pyrrolidinopropiophenone is an aromatic ketone.
wikipedia: 4'-Methyl-α-pyrrolidinopropiophenone (4-MePPP, MPPP or MαPPP) is a stimulant drug and substituted cathinone. It is structurally very similar to α-PPP, with only one added methyl group in the para position on the phenyl ring. 4-MePPP was sold in Germany as a designer drug in the late 1990s and early 2000s, along with a number of other pyrrolidinophenone derivatives. Although it has never achieved the same international popularity as its better-known relations α-PPP and MDPV, 4-MePPP is still sometimes found as an ingredient of grey-market "bath salt" blends such as "NRG-3".
Compound: 4'-Methoxy-alpha-pyrrolidinopropiophenone
SMILES: O=C(c1ccc(OC)cc1)C(N2CCCC2)C
InChIKey: QJWOQBGBEFNYKB-UHFFFAOYSA-N
Synonyms: 4'-Methoxy-alpha-pyrrolidinopropiophenone, 4'-M-alpha-PP, MOPPP cpd, RefChem:911758, MOPPP, 478243-09-3, UNII-OI15TPX8QP, OI15TPX8QP, 1-(4-methoxyphenyl)-2-pyrrolidin-1-ylpropan-1-one, 1-(4-Methoxyphenyl)-2-(1-pyrrolidinyl)-1-propanone, 4'-METHOXY-ALPHA-PYRROLIDINOPROPIOPHENONE HYDROCHLORIDE, R,S-4'-Methoxy-.alpha.-pyrrolidinopropiophenone, 4-MEO-.ALPHA.-PPP, 1-Propanone, 1-(4-methoxyphenyl)-2-(1-pyrrolidinyl)-, SCHEMBL17644180, QJWOQBGBEFNYKB-UHFFFAOYSA-N, DTXSID701023585, DUA24309, AKOS009049810, PD043782, NS00017525, 4'-METHOXY-.ALPHA.-PYRROLIDINOPROPIOPHENONE, Q4637037, 4-Methoxy-?-pyrrolidinopropiophenone (moppp hydrochloride) hydrochloride
Theoretical properties:
molecular_formula: C14H19NO2
molecular_weight: 233.31 g/mol
exact_mass: 233.141578849 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 17
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 4'-Methoxy-α-pyrrolidinopropiophenone (MOPPP) is a stimulant designer drug of the pyrrolidinophenone class.  It has the potential to produce euphoria, an effect shared with other classical stimulants.
Compound: 1,3-dimesityl-1H-imidazol-3-ium
SMILES: N1(c2c(cc(C)cc2C)C)C=CN([C]1)c3c(cc(C)cc3C)C
InChIKey: JCYWCSGERIELPG-UHFFFAOYSA-N
Synonyms: 1,3-dimesityl-1H-imidazol-3-ium, 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole, 1010101-96-8, 1,3-dimesitylimidazole, SCHEMBL34511, SCHEMBL34512, SCHEMBL2145829, F20563
Theoretical properties:
molecular_formula: C21H26N2
molecular_weight: 306.4 g/mol
exact_mass: 306.209598838 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 23
topological_polar_surface_area: 6.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 51799-36-1
SMILES: O=C=C=C=C=C=O
InChIKey: BKMBQDLZBSCFGV-UHFFFAOYSA-N
Synonyms: 51799-36-1, DTXSID90334624, 5-Oxo-1,2,3,4-pentatetraen-1-one, RefChem:1073198, DTXCID00285714, Pentacarbon dioxide, C5O2, Pentatetraene-1,5-dione, SCHEMBL29824569, Q3028845
Theoretical properties:
molecular_formula: C5O2
molecular_weight: 92.05 g/mol
exact_mass: 91.989829239 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 7
topological_polar_surface_area: 34.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Pentacarbon dioxide, officially penta-1,2,3,4-tetraene-1,5-dione, is an oxide of carbon (an oxocarbon) with formula C5O2 or O=C=C=C=C=C=O.
The compound was described in 1988 by Günter Maier and others, who obtained it by pyrolysis of 2,4,6-tris(diazo)cyclohexane-1,3,5-trione (C6N6O3). Diazo transfer can produce the latter compound from phloroglucinol.  It is stable at room temperature in solution. The pure compound is stable up to −90 °C, at which point it polymerizes.
Compound: Malonic anhydride
SMILES: O=C1OC(=O)C1
InChIKey: KKHUSADXXDNRPW-UHFFFAOYSA-N
Synonyms: Malonic anhydride, Oxetane-2,4-dione, 2,4-Oxetanedione, V8PB6RYA8G, 15159-48-5, DTXSID00436365, RefChem:155447, DTXCID90387190, UNII-V8PB6RYA8G, SCHEMBL313621, SCHEMBL9620224, SCHEMBL10335330, KKHUSADXXDNRPW-UHFFFAOYSA-N, Q539015
Theoretical properties:
molecular_formula: C3H2O3
molecular_weight: 86.05 g/mol
exact_mass: 86.000393922 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 43.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Malonic anhydride or oxetane-2,4-dione is an organic compound with chemical formula C3H2O3 or CH2(CO)2O. It can be viewed as the anhydride of malonic acid, or a double ketone of oxetane.
Malonic anhydride was first synthesized in 1988 by ozonolysis of diketene. Some derivatives, such as 3,3-dimethyl-oxetane-2,4-dione, are known.
Compound: Zapotin
SMILES: O=c1c2c(OC)c(OC)ccc2oc(c1)-c3c(OC)cccc3OC
InChIKey: PBQMALAAFQMDSP-UHFFFAOYSA-N
Synonyms: Zapotin, 14813-19-5, 2-(2,6-Dimethoxyphenyl)-5,6-dimethoxy-4H-1-benzopyran-4-one, 2-(2,6-dimethoxyphenyl)-5,6-dimethoxychromen-4-one, Z7CW4S27SB, 5,6,2',6'-tetramethoxyflavone, DTXSID80348078, RefChem:195860, DTXCID60299150, 4H-1-Benzopyran-4-one, 2-(2,6-dimethoxyphenyl)-5,6-dimethoxy-, 2-(2,6-Dimethoxyphenyl)-5,6-dimethoxy-4H-chromen-4-one, UNII-Z7CW4S27SB, 2-(2,6-Dimethoxyphenyl)-5,6-dimethoxy-chromen-4-one, CHEMBL375582, MFCD18643410, Flavone, 2',5,6,6'-tetramethoxy-, orb1991044, SCHEMBL3307703, 2',6',5,6-Tetramethoxyflavon, 2',5,6,6'-Tetramethoxyflavone, 5,6,2 ,6 -Tetramethoxyflavone, CHEBI:175322, PBQMALAAFQMDSP-UHFFFAOYSA-N, 5,6,2'',6''-tetramethoxyflavone, BDBM50202558, LMPK12110091, AKOS015906458, AS-82604, DA-10078, SY470680, XZ161513, E77666, Q10861069, 2-(2,6-Dimethoxyphenyl)-5,6-dimethoxy-4H-chromen-4-one #
Theoretical properties:
molecular_formula: C19H18O6
molecular_weight: 342.3 g/mol
exact_mass: 342.11033829 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 5
heavy_atom_count: 25
topological_polar_surface_area: 63.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 150 - 151 °C
Descriptions:
pubchem: Zapotin is an ether and a member of flavonoids.
chembl: ZAPOTIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Zapotin is a natural chemical compound, classified as a flavone, isolated from white sapote (Casimiroa edulis).
Several recent in vitro studies have shown that zapotin has potential anti-carcinogenic effects against isolated colon cancer cells.
Compound: 132741-81-2
SMILES: O1c2c(cc3CC(Cc3c2)N)OC1
InChIKey: FQDRMHHCWZAXJM-UHFFFAOYSA-N
Synonyms: 132741-81-2, 5,6-Methylenedioxy-2-aminoindane, MDAI, 0DMJ6G3XBF, RefChem:925390, 5,6-Methylenedioxy-2-aminoindan, 6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-6-amine, 5H-Indeno[5,6-d]-1,3-dioxol-6-amine, 6,7-dihydro-, CHEMBL162375, MDAI; 5,6-Methylenedioxy-2-aminoindane, UNII-0DMJ6G3XBF, 5H-Indeno(5,6-d)-1,3-dioxol-6-amine, 6,7-dihydro-, 6,7-DIHYDRO-5H-CYCLOPENTA(F)(1,3)BENZODIOXOL-6-AMINE, 6,7-dihydro-5H-indeno[5,6-d][1,3]dioxol-6-amine, 2,2',4,4'-Tetranitrobiphenyl; 2,4,2',4'-Tetranitrobiphenyl; NSC 97248, 5H-Indeno[5,6-d]-1,3-dioxol-6-amine,6,7-dihydro-, 6,7-Dihydro-5H-indeno(5,6-d)-1,3-dioxol-6-amine, SCHEMBL5318502, 6,7-Dihydro-5H-indeno[5,6-d][1,3]dioxol-6-ylamine, SCHEMBL29382485, DTXSID60157741, CHEBI:189818, FQDRMHHCWZAXJM-UHFFFAOYSA-N, BDBM50010589, MFCD12755989, AKOS005762887, AC-3402, FD138457, 5,6-Methylenedioxy-2-aminoindane (MDAI), NS00004910, Q6715120, 6,7-dihydro-5H-cyclopenta[][1,3]benzodioxol-6-amine, 6,7-Dihydro-2H,5H-indeno[5,6-d][1,3]dioxol-6-amine, MDAI (5,6-Methylenedioxy-2-aminoindane) 1.0 mg/ml in Acetonitrile
Theoretical properties:
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: MDAI, also known as 5,6-methylenedioxy-2-aminoindane, is an entactogen of the 2-aminoindane family which is related to MDMA and produces similar subjective effects.
It acts as a selective serotonin and norepinephrine releasing agent (SNRA). The drug shows greatly reduced serotonergic neurotoxicity in comparison to MDMA in animals, although it still shows weak capacity for neurotoxicity with chronic use or in combination with amphetamine.
MDAI was developed in the 1990s by a team led by David E. Nichols at Purdue University. It has been encountered as a designer drug and has been used recreationally with reported street names such as "sparkle" and "mindy". In addition to its recreational use, there has been interest in MDAI for potential use in medicine, for instance in drug-assisted psychotherapy.
Compound: D-Norpropoxyphene
SMILES: O=C(O[C@](c1ccccc1)([C@@H](CNC)C)Cc2ccccc2)CC
InChIKey: IKACRWYHQXOSGM-UTKZUKDTSA-N
Synonyms: D-Norpropoxyphene, Nordextropropoxyphene, C812VVS96K, 32501-12-5, DTXSID501347761, RefChem:927929, DTXCID601776496, 3-methyl-4-(methylamino)-1,2-diphenylbutan-2-yl propanoate, 67524PT14B, Benzeneethanol, alpha-(2-amino-1-methylethyl)-alpha-phenyl-, propanoate (ester), (S-(R*,S*))-, Norpropoxyphene, UNII-C812VVS96K, SCHEMBL341779, Benzeneethanol, alpha-(1-methyl-2-(methylamino)ethyl)-alpha-phenyl-, propanoate (ester), (S-(R*,S*))-, NS00010447, Q7053207, 2S-BUTANOL, 3R-METHYL-4-(METHYLAMINO)-1,2-DIPHENYL-, PROPIONATE (ESTER), BENZENEETHANOL, .ALPHA.-((1R)-1-METHYL-2-(METHYLAMINO)ETHYL)-.ALPHA.-PHENYL-, 1-PROPANOATE, (.ALPHA.S)-
Theoretical properties:
molecular_formula: C21H27NO2
molecular_weight: 325.4 g/mol
exact_mass: 325.204179104 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 9
heavy_atom_count: 24
topological_polar_surface_area: 38.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Norpropoxyphene is a major metabolite of the opioid analgesic drug dextropropoxyphene, and is responsible for many of the side effects associated with use of this drug, especially the unusual toxicity seen during dextropropoxyphene overdose. It has weaker analgesic effects than dextropropoxyphene itself, but is a relatively potent pro-convulsant and blocker of sodium and potassium channels, particularly in heart tissue, which produces prolonged intracardiac conduction time and can lead to heart failure following even relatively minor overdoses. The toxicity of this metabolite makes dextropropoxyphene up to 10 times more likely to cause death following overdose compared to other similar mild opioid analgesics, and has led to dextropropoxyphene being withdrawn from the market in some countries.
Because norpropoxyphene has a long half-life in the body of up to 36 hours (compared to around 6–12 hours for dextropropoxyphene), it can accumulate in tissues during chronic use of dextropropoxyphene-containing medications, especially in people whose excretion of drugs is slower than normal such as young children, the elderly, and individuals with reduced kidney or liver function, and so side effects including serious adverse events are more common in these groups and use of dextropropoxyphene should be avoided where possible.
Compound: 9ZSQ1C4209
SMILES: O=C(O)[C@@](N)([C@H]1[C@H](C(=O)O)C1)CC2c3c(Oc4c2cccc4)cccc3
InChIKey: VLZBRVJVCCNPRJ-RCDCFZSISA-N
Synonyms: 9ZSQ1C4209, 201851-20-9, LY-344545, LY344545, LY 344545, RefChem:154521, UNII-9ZSQ1C4209, 9H-Xanthene-9-propanoic acid, alpha-amino-alpha-(2-carboxycyclopropyl)-, (1R-(alpha(S*),2beta))-, DTXSID601336165, (1R,2R)-2-[(1S)-1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid, (-)-LY-344545, (1R,2R)-2-[(1S)-1-Amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]cyclopropanecarboxylic acid, 9H-XANTHENE-9-PROPANOIC ACID, .ALPHA.-AMINO-.ALPHA.-((1R,2R)-2-CARBOXYCYCLOPROPYL)-, (.ALPHA.S)-, 9H-XANTHENE-9-PROPANOIC ACID, .ALPHA.-AMINO-.ALPHA.-(2-CARBOXYCYCLOPROPYL)-, (1R-(1.ALPHA.(S*),2.BETA.))-
Theoretical properties:
molecular_formula: C20H19NO5
molecular_weight: 353.4 g/mol
exact_mass: 353.12632271 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 5
heavy_atom_count: 26
topological_polar_surface_area: 110 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: LY-344,545 is a research drug developed by the pharmaceutical company Eli Lilly, which acts as an antagonist for the metabotropic glutamate receptor subtype mGluR5. It is an epimer of another metabotropic glutamate receptor antagonist, the mGluR2/3-selective LY-341,495.