JAZL/ChemGist-CHON huggingface dataset:
Compound: Lucensomycin
SMILES: O=C1OC(CC=CC=CC=CC=CC(OC2OC(C(O)C(C2O)N)C)CC3OC(CC(CC4C(C=C1)O4)O)(O)CC(O)C3C(=O)O)CCCC
InChIKey: MUAOHYJGHYFDSA-UHFFFAOYSA-N
Synonyms: Lucensomycin, 13058-67-8, RefChem:924952, FI 1163, SCHEMBL2107477, (8Z,14Z,16Z,18Z,20Z)-22-[(2R,3S,4S,5S,6R)-4-Amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-12-butyl-1,3,26-trihydroxy-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid
Theoretical properties:
molecular_formula: C36H53NO13
molecular_weight: 707.8 g/mol
exact_mass: 707.35169075 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 14
rotatable_bond_count: 6
heavy_atom_count: 50
topological_polar_surface_area: 231 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Lucimycin (INN, also known as lucensomycin and etruscomycin) is a macrolide antibiotic synthesized by the bacterium Streptomyces lucensis. It belongs to the group of polyene antimycotics and was first isolated in the 1960s. It has seen only limited clinical use.
Lucimycin is also produced by the Streptomyces cyanogenus S136, where the full biosynthetic gene cluster for the production of this compound was described.
Compound: L-Tenuazonic acid
SMILES: O=C1N[C@H]([C@H](CC)C)C(=C1C(=O)C)O
InChIKey: CEIZFXOZIQNICU-YLWLKBPMSA-N
Synonyms: L-Tenuazonic acid, (R)-3-Acetyl-5-((S)-sec-butyl)-4-hydroxy-1,5-dihydro-2H-pyrrol-2-one, 36576-19-9, CHEMBL2287506, SCHEMBL29607989
Theoretical properties:
molecular_formula: C10H15NO3
molecular_weight: 197.23 g/mol
exact_mass: 197.10519334 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:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Epicoccum sorghinum (former Phoma sorghina) is an ascomycete fungus with known plant pathogenicity to sugarcane and rice, causing ring spot disease and leaf spot disease. This fungus is primarily known for its production of tenuazonic acid, which leads to complications with growth and causes the symptoms of leaf spot disease. Tenuazonic acid not only affects plant growth, but has recently been proven to impact human health due to its prevalence in food and beverages. It is widely dispersed, affecting multiple hosts in different countries. Although not a serious threat, Epicoccum sorghinum has been known to influence the sorghum grain-mold complex in ways which reduce crop yields, seed viability, and kernel weight. As a result of continuous phylogenetic and morphological discoveries relevant to Epicoccum sorghinum, this fungus has undergone a number of name changes.
Compound: 2(5H)-Furanone, 5-hydroxy-5-(1-methylethenyl)-
SMILES: O=C1OC(O)(C(=C)C)C=C1
InChIKey: LAINVTIQNBIOEN-UHFFFAOYSA-N
Synonyms: 2(5H)-Furanone, 5-hydroxy-5-(1-methylethenyl)-, 5-hydroxy-5-prop-1-en-2-ylfuran-2-one, 17397-87-4, SCHEMBL148668, DTXSID90938444, NSC201420, NSC-201420, 5-Hydroxy-5-(prop-1-en-2-yl)furan-2(5H)-one
Theoretical properties:
molecular_formula: C7H8O3
molecular_weight: 140.14 g/mol
exact_mass: 140.047344113 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 10
topological_polar_surface_area: 46.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Gallacetophenone
SMILES: O=C(c1c(O)c(O)c(O)cc1)C
InChIKey: XIROXSOOOAZHLL-UHFFFAOYSA-N
Synonyms: Gallacetophenone, 528-21-2, 1-(2,3,4-Trihydroxyphenyl)ethanone, 2',3',4'-TRIHYDROXYACETOPHENONE, Alizarine Yellow C, Ethanone, 1-(2,3,4-trihydroxyphenyl)-, C.I. 57000, C70E921C4P, NSC-66553, DTXSID2060179, RefChem:634081, DTXCID3041297, 208-430-2, 2,3,4-Trihydroxyacetophenone, Alizarin Yellow C, Galloacetophenone, 4-Acetylpyrogallol, MFCD00002193, 1-(2,3,4-Trihydroxyphenyl)ethan-1-one, NSC 66553, Acetophenone, 2',3',4'-trihydroxy-, CHEMBL242540, 1-(2,3,4-trihydroxy-phenyl)-ethanone, 1-acetyl-2,3,4-trihydroxybenzene, 2,3,4-Trihydroxyacetophenone oxime, EINECS 208-430-2, Gallacetophenon, UNII-C70E921C4P, Acetophenone, 2,3,4-trihydroxy-, Gallacetophenone, 97%, 2,4-Trihydroxyacetophenone, GALLACETOPHENONE [MI], WLN: QR BQ CQ DV1, SCHEMBL105704, SCHEMBL29537961, 2,4-Trihydroxyacetophenone oxime, Acetophenone,3',4'-trihydroxy-, Ethanone,3,4-trihydroxyphenyl)-, CHEBI:193439, ALBB-015601, NSC66553, Acetophenone, 2,3,4-trihydroxy-,, 2', 3', 4'-trihydroxyacetophenone, BBL027373, BDBM50234652, EBC-03297, SBB058153, STK519460, AKOS002214745, 2'',3'',4''-Trihydroxyacetophenone, BS-3913, FT67476, BP-12555, SY048565, CS-0155152, NS00021192, ST45210508, T1198, 2\',3\',4\'-TRIHYDROXYACETOPHENONE, A10284, EN300-203349, F370638, Q5518813, Z57124116, InChI=1/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H, 2 inverted exclamation mark ,3 inverted exclamation mark ,4 inverted exclamation mark -Trihydroxyacetophenone
Theoretical properties:
molecular_formula: C8H8O4
molecular_weight: 168.15 g/mol
exact_mass: 168.04225873 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 12
topological_polar_surface_area: 77.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2',3',4'-Trihydroxyacetophenone is an aromatic ketone.
chembl: GALLACETOPHENONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Gallacetophenone is the acetyl derivative of pyrogallol.  It can be synthesized from pyrogallol using zinc chloride and acetic anhydride.
Compound: Hexahydroxybenzene
SMILES: Oc1c(O)c(O)c(O)c(c1O)O
InChIKey: VWPUAXALDFFXJW-UHFFFAOYSA-N
Synonyms: Hexahydroxybenzene, Benzenehexol, 608-80-0, Benzene, hexahydroxy-, 80XJ9A89E2, NSC-528169, DTXSID0060563, RefChem:563239, DTXCID9042885, 679-927-3, benzene-1,2,3,4,5,6-hexol, benzene-1,2,3,4,5,6-hexaol, 1,2,3,4,5,6-benzenehexol, MFCD00013966, C6H6O6, benzenehexaol, hexahydroxybenzol, Hexahydroxy-benzene, NSC 528169, SCHEMBL152442, UNII-80XJ9A89E2, 1,2,3,4,5,6-benzenehexaol, NSC528169, AKOS015917495, AS-81607, 1,2,3,4,5,6-Benzenehexol, AldrichCPR, DB-053730, H0643, T72697, Q793159
Theoretical properties:
molecular_formula: C6H6O6
molecular_weight: 174.11 g/mol
exact_mass: 174.01643791 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 0
heavy_atom_count: 12
topological_polar_surface_area: 121 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Benzenehexol, also called hexahydroxybenzene, is an organic compound with formula C6H6O6 or C6(OH)6. It is a six-fold phenol of benzene. The product is also called hexaphenol, but this name has been used also for other substances.
Benzenehexol is a crystalline solid soluble in hot water, with a melting point above 310°. It can be prepared from inositol (cyclohexanehexol). Oxidation of benzenehexol yields tetrahydroxy-p-benzoquinone (THBQ), rhodizonic acid, and dodecahydroxycyclohexane. Conversely, benzenehexol can be obtained by reduction of sodium THBQ salt with SnCl2/HCl.
Benzenehexol is a starting material for a class of discotic liquid crystals.
Benzenehexol forms an adduct with 2,2'-bipyridine, with 1:2 molecular ratio.
Compound: BRL-46470
SMILES: O=C(N1c2c(cccc2)C(C1)(C)C)N[C@@H]3C[C@H]4N(C)[C@@H](C3)CC4
InChIKey: ILXWRFDRNAKTDD-QDMKHBRRSA-N
Synonyms: BRL-46470, Brl 46470, RefChem:199971, Ricasetron, 117086-68-7, 3,3-dimethyl-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2H-indole-1-carboxamide, R92JB88O88, BRL46470, 3,3-Dimethyl-N-((1R,3r,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)indoline-1-carboxamide, 3,3-Dimethyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2H-indole-1-carboxamide, 3,3-Dimethyl-N-1alphaH,5alphaH-tropan-3alpha-yl-1-indolinecarboxamide, Ricasetron [INN:BAN], UNII-R92JB88O88, BRL46470;BRL-46470;BRL 46470, RICASETRON [INN], 3,3-dimethyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2H-indole-1-carboxamide, SCHEMBL634826, GTPL2302, orb1699523, CHEMBL2105377, SCHEMBL20362251, SCHEMBL21715163, DTXSID501028553, GLXC-06998, AKOS040749297, HY-101709, CS-0021820, NS00122255, Q7322878, 1H-Indole-1-carboxamide, 2,3-dihydro-3,3-dimethyl-N-(8-methyl-8-azabicyclo(3.2.1)oct-3-yl)-, endo-, Endo-N-(8-methyl-8-azabicyclo(3.2.1)oct-3-yl)-2,3-dihydro-3,3-dimethylindole-1-carboxamide
Theoretical properties:
molecular_formula: C19H27N3O
molecular_weight: 313.4 g/mol
exact_mass: 313.215412493 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 23
topological_polar_surface_area: 35.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: RICASETRON is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Ricasetron (BRL-46470) is a drug which acts as a selective antagonist at the serotonin 5-HT3 receptor. It has antiemetic effects as with other 5-HT3 antagonists, and also has anxiolytic effects significantly stronger than other related drugs, and with less side effects than benzodiazepine anxiolytics. However, it has never been developed for medical use.
Compound: Chamazulene
SMILES: c1(cc2-c(ccc2C)c(cc1)C)CC
InChIKey: GXGJIOMUZAGVEH-UHFFFAOYSA-N
Synonyms: Chamazulene, Chamazulen, 529-05-5, 7-Ethyl-1,4-dimethylazulene, Dimethulene, Camazulene, Dimethulen, 1,4-Dimethyl-7-ethylazulene, Azulene, 7-ethyl-1,4-dimethyl-, 7-ethyl-1,4-dimethyl-azulene, Z439UH6E5F, BA-2784, DTXSID70200939, RefChem:32250, DTXCID50123430, 208-449-6, BA 2784, AZULENE, 1,4-DIMETHYL-7-ETHYL-, MFCD00800984, EINECS 208-449-6, BRN 1306577, dimethylene, UNII-Z439UH6E5F, Dimethwlen, Lindazulene, CHAMAZULENE [MI], CHAMAZULENE [WHO-DD], 4-05-00-01736 (Beilstein Handbook Reference), SCHEMBL180449, CHEBI:3573, CHEMBL495665, orb1705968, orb3140386, 1,4-Dimethyl-7-ethyl-Azulene, Chamazulene, analytical standard, SCHEMBL29562128, GXGJIOMUZAGVEH-UHFFFAOYSA-, AKOS040744437, FC74879, LMPR0103410002, DA-72140, FS-10668, HY-121038, NS00013451, C09633, G89287, Q909088, CHAMAZULENE (CONSTITUENT OF CHAMOMILE) [DSC], Chamazulene, Chamazulen, Camazulene, Dimethulen, Dimethulene, Azulene, 7-ethyl-1,4-dimethyl-, 1,4-Dimethyl-7-ethylazulene, 7-Ethyl-1,4-dimethylazulene, BA 2784, EINECS 208-449-6, CID10719, BRN 1306577, AZULENE, 1,4-DIMETHYL-7-ETHYL-, LMPR0103410002, LS-23574, C09633, 4-05-00-01736 (Beilstein Handbook Reference), 529-05-5, InChI=1/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3
Theoretical properties:
molecular_formula: C14H16
molecular_weight: 184.28 g/mol
exact_mass: 184.125200510 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 1
heavy_atom_count: 14
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 159.00 °C. @ 11.00 mm Hg
melting_point: < 25 °C
Descriptions:
pubchem: Chamazulene is a sesquiterpenoid.
chembl: CHAMAZULENE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Chamazulene is an aromatic chemical compound with the molecular formula C14H16 found in a variety of plants including in chamomile (Matricaria chamomilla), wormwood (Artemisia absinthium), and yarrow (Achillea millefolium).  It is a blue-violet derivative of azulene formed from sesquiterpene matricin after the loss of acetate, water and carbon dioxide during the steam distillation of chamomile blossoms. Oral ingestion of matricin results in chamazulene being found in blood plasma and artificial gastric fluid is able to convert matricin to chamazulene.

Chamazulene has anti-inflammatory properties in vivo and inhibits the CYP1A2 enzyme, but not CYP1A1.
Compound: 51799-35-0
SMILES: O=C=C=C=C=O
InChIKey: QIQCZROILFZKAT-UHFFFAOYSA-N
Synonyms: 51799-35-0, 1,4-Dioxo-1,2,3-butatriene, DTXSID60567361, RefChem:1053311, DTXCID00518135, fumaryl, Tetracarbon dioxide, 1,2,3-Butatriene-1,4-dione, Butatriene-1,4-dione, SCHEMBL1163749, Q3028850
Theoretical properties:
molecular_formula: C4O2
molecular_weight: 80.04 g/mol
exact_mass: 79.989829239 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 34.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Tetracarbon dioxide is an oxide of carbon, a chemical compound of carbon and oxygen, with chemical formula C4O2 or O=C=C=C=C=O. It can be regarded as butatriene dione, the double ketone of butatriene — more precisely 1,2,3-butatriene-1,4-dione.
Butatriene dione is the fourth member of the family of linear carbon dioxides O(=C)n=O, that includes carbon dioxide CO2 or O=C=O,  ethylene dione C2O2 or O=C=C=O, carbon suboxide C3O2 or O=C=C=C=O, pentacarbon dioxide C5O2 or O=C=C=C=C=C=O, and so on.
The compound was obtained in 1990 by Günther Maier and others, by flash vacuum pyrolysis of cyclic azaketones in a frozen argon matrix. It was also obtained in the same year by Detlev Sülzle and Helmut Schwartz through impact ionization of ((CH3-)2(C4O2)(=O)2=)2 in the gas phase. Although theoretical studies indicated that the even-numbered members of the  O(=C)n=O family should be inherently unstable, C4O2 is indefinitely stable in the matrix, but is decomposed by light into tricarbon monoxide C3O and carbon monoxide CO. It has a triplet ground state.
Compound: 1,3-Dioxetanedione
SMILES: O=C1OC(=O)O1
InChIKey: IUPJSFOHUQGEDR-UHFFFAOYSA-N
Synonyms: 1,3-Dioxetanedione, 1,3-dioxetane-2,4-dione, Kohlensaure Kohlenoxyd, SCHEMBL352871, DTXSID201028554, Q1093255
Theoretical properties:
molecular_formula: C2O4
molecular_weight: 88.02 g/mol
exact_mass: 87.97965848 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 52.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: The chemical compound 1,3-dioxetanedione, or 1,3-dioxacyclobutane-2,4-dione, also known as dicarbonic anhydride, is a hypothetical oxide of carbon with formula C2O4.  It can be considered a cyclic dimer of carbon dioxide (CO2) or as a double ketone of 1,3-dioxetane (1,3-dioxacyclobutane).
Theoretical calculations indicate that the compound would be extremely unstable at room temperature (half-life of less than 1.1 μs) but may be stable at −196 °C.
Compound: 1,2,3,4-Cyclobutanetetrone
SMILES: O=C1C(=O)C(=O)C1=O
InChIKey: KDAVZOLBYGNLGF-UHFFFAOYSA-N
Synonyms: 1,2,3,4-Cyclobutanetetrone, cyclobutane-1,2,3,4-tetrone, SCHEMBL12433536, DTXSID10420518, 76719-54-5
Theoretical properties:
molecular_formula: C4O4
molecular_weight: 112.04 g/mol
exact_mass: 111.97965848 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 8
topological_polar_surface_area: 36.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Cyclobutanetetrone, also called tetraoxocyclobutane, is an organic compound with formula C4O4 or (CO)4, the fourfold ketone of cyclobutane. It would be an oxide of carbon, indeed a tetramer of carbon monoxide.
The compound seems to be thermodynamically unstable. As of 2000, it had yet to be synthesized in significant amounts but may have transient existence as detected by mass spectrometry.
Compound: SCHEMBL4386
SMILES: O=C1O[C@H]2[C@@H](O[C@H]3C[C@H]4O[C@@]5(C[C@H]4O[C@H]3[C@@H]2C)O[C@H]6[C@H](C[C@@]7(O[C@H]6C5)O[C@@H]8[C@@H](O[C@@H](C8)C(O)CC(O)CO)[C@H](C7)C)C)C[C@H]9O[C@@H](CC[C@@H]%10O[C@@H](CC[C@]%11%12O[C@H]%13[C@H]%14O[C@@H](C1)CC[C@@H]%14O[C@@H]%15[C@H]%13O[C@H](C%11)[C@@H]%15O%12)CC%10=C)C[C@H](C9=C)C
InChIKey: FXNFULJVOQMBCW-CGIYHSFGSA-N
Synonyms: SCHEMBL4386
Theoretical properties:
molecular_formula: C60H86O19
molecular_weight: 1111.3 g/mol
exact_mass: 1110.57633051 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 19
rotatable_bond_count: 4
heavy_atom_count: 79
topological_polar_surface_area: 216 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: CHEMBL315644
SMILES: O=C(N1c2c(cccc2)C(OC(=O)C)Cc3c1cccc3)N
InChIKey: QIALRBLEEWJACW-UHFFFAOYSA-N
Synonyms: CHEMBL315644, (11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl) acetate, SCHEMBL858810, (S)-10-Acetoxy- 10,11-dihydro- 5H-dibenz[b,f]azepine- 5-carboxamide, HMS5083E10, BDBM50472302, STL451048, SB18907, (S)-10-acetoxy-10,11-dihydro-5h-dibenz[b,f]azepine-5-carboxamide, 5-carbamoyl-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate
Theoretical properties:
molecular_formula: C17H16N2O3
molecular_weight: 296.32 g/mol
exact_mass: 296.11609238 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 22
topological_polar_surface_area: 72.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: The acetate ester, with <i>S</i> configuration, of licarbazepine. An anticonvulsant, it is approved for use in Europe and the United States as an adjunctive therapy for epilepsy.
Compound: 3,4-Methylenedioxy-N-ethylamphetamine
SMILES: O1c2c(ccc(c2)CC(NCC)C)OC1
InChIKey: PVXVWWANJIWJOO-UHFFFAOYSA-N
Synonyms: 3,4-Methylenedioxy-N-ethylamphetamine, 82801-81-8, Methylenedioxyethamphetamine, N-Ethyl MDA, 3,4-Methylenedioxyethamphetamine, N-Ethyl-3,4-methylenedioxyamphetamine, N-Ethyl-mda, Eve (amphetamine), N-MDE, MDE (+-), ML1I4KK67B, (+-)-N-ethyl-3,4-methylenedioxyamphetamine, 1,3-Benzodioxole-5-ethanamine, N-ethyl-.alpha.-methyl-, DTXSID70860971, 1,3-Benzodioxole-5-ethanamine, N-ethyl-alpha-methyl-, (r,s)-n-ethyl-3,4-methylenedioxyamphetamine, (1-(2H-1,3-benzodioxol-5-yl)propan-2-yl)(ethyl)amine, [1-(2H-1,3-BENZODIOXOL-5-YL)PROPAN-2-YL](ETHYL)AMINE, RefChem:818603, DTXCID60197309, (+--)-N-ethyl-alpha-methyl-3,4-(methylenedioxy)phenethylamine, 1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine, MDE, (+/-)-MDE, DEA No. 7404, NCGC00247723-01, UNII-ML1I4KK67B, (+-)-MDE, N-Ethyl-1-[(1,3-benzodioxole-5-yl)methyl]ethanamine, 160227-44-1, MDE (PSYCHEDELIC), MDE [MI], 1-(1,3-Benzodioxol-5-yl)-N-(1,1,2,2,2-pentadeuterioethyl)propan-2-amine Hydrochloride, SCHEMBL715096, CHEMBL126279, N-Ethyl-alpha-methyl-3,4-(methylenedioxy)phenethylamine, SCHEMBL29350327, CHEBI:132234, Methylenedioxyamphetamine, N-ethyl, 1,3-Benzodioxole-5-ethanamine, N-ethyl-alpha-methyl-, (+-)-, KGA22743, KGA22744, DB01566, 3,4-Methylenedioxyethamphetamine (MDEA), NS00000673, C22717, 1-(1,3-Benzodioxol-5-yl)-N-ethyl-2-propanamine, Q223011, (+/-)-N-ETHYL-3,4-METHYLENEDIOXYAMPHETAMINE, 1-(2H-1,3-Benzodioxol-5-yl)-N-ethylpropan-2-amine, N-Ethyl-.alpha.-methyl-1,3-benzodioxole-5-ethanamine, N-Ethyl-alpha-methyl-3,4-methylenedioxyphenethylamine, M055000000, (+/-)-Mdea-d6[(+/-)-3,4-methylenedioxyethylamphetamine-d6], rac-MDEA (rac-3,4-Methylenedioxy-N-ethylamphetamine) 1.0 mg/ml in Methanol
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: 4
heavy_atom_count: 15
topological_polar_surface_area: 30.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine is a secondary amino compound that is N-ethylisopropylamine in which a hydrogen of one of the isopropyl methyl groups has been replaced by a 3,4-methylenedioxyphenyl group. It is a member of benzodioxoles and a secondary amino compound.
chebi: A secondary amino compound that is <em>N</em>-ethylisopropylamine in which a hydrogen of one of the isopropyl methyl groups has been replaced by a 3,4-methylenedioxyphenyl group.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 3,4-Methylenedioxy-N-ethylamphetamine (MDEA; also called MDE and colloquially, Eve) is an empathogenic psychoactive drug. MDEA is a substituted amphetamine and a substituted methylenedioxyphenethylamine. MDEA acts as a serotonin, norepinephrine, and dopamine releasing agent and reuptake inhibitor.
Possession of MDEA is illegal in most countries. Some limited exceptions exist for scientific and medical research.
Compound: 3-oxetanone
SMILES: O=C1COC1
InChIKey: ROADCYAOHVSOLQ-UHFFFAOYSA-N
Synonyms: 3-oxetanone, Oxetan-3-one, 6704-31-0, TGB3B74HZP, DTXSID80567101, RefChem:95204, DTXCID50517875, 664-396-2, 1,3-Epoxy-2-propanone, MFCD09263255, oxentan-3-on, C3H4O2, 2-Propanone, 1,3-epoxy-, CHEMBL4779660, 3-oxooxetane, oxetane-3-one, oxetan-3-on, UNII-TGB3B74HZP, SCHEMBL17043, orb2940049, SCHEMBL3370761, ROADCYAOHVSOLQ-UHFFFAOYSA-N, CS-M1912, STR08949, BBL101506, BDBM50551697, STL555302, AKOS005259076, PB20352, HY-76440, SY003915, DB-013764, O0467, EN300-69922, F044814, Q753254
Theoretical properties:
molecular_formula: C3H4O2
molecular_weight: 72.06 g/mol
exact_mass: 72.021129366 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 5
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 3-Oxetanone, also called oxetan-3-one or 1,3-epoxy-2-propanone, is a chemical compound with formula C3H4O2. It is the 
ketone of oxetane, and an isomer of β-propiolactone.
3-Oxetanone is a liquid at room temperature, that boils at 140 °C.  It is a specialty chemical, used for research in the synthesis of other oxetanes of pharmacological interest.
Oxetan-3-one also has been the object of theoretical studies.
Compound: Barakol
SMILES: O1c2c3c(C=C(C)OC3(O)C=C1C)cc(c2)O
InChIKey: LVPNMZHEDIKUFK-UHFFFAOYSA-N
Synonyms: Barakol, 24506-68-1, EZC4ABS2MU, 2,5-Dimethyl-3aH-pyrano(2,3,4-de)-1-benzopyran-3a,8-diol, 3aH-Pyrano(2,3,4-de)-1-benzopyran-3a,8-diol, 2,5-dimethyl-, DTXSID30947398, 2,5-dimethyl-8H-pyranol(2,3,4-de)-chromen-8-one, 2,5-dimethyl-3ah-pyrano[2,3,4-de]-1-benzopyran-3a,8-diol, 3,7-dimethyl-2,6-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,7,9(13),10-pentaene-5,11-diol, 3aH-Pyrano[2,3,4-de]-1-benzopyran-3a,8-diol, 2,5-dimethyl-, 3,7-dimethyl-2,6-dioxatricyclo(7.3.1.05,13)trideca-1(12),3,7,9(13),10-pentaene-5,11-diol, RefChem:116457, DTXCID401375658, UNII-EZC4ABS2MU, orb2695123, orb2695768, CHEMBL2164954, Q4858279, 2,5-Dimethyl-3aH-pyrano[2,3,4-de][1]benzopyran-3a,8-diol
Theoretical properties:
molecular_formula: C13H12O4
molecular_weight: 232.23 g/mol
exact_mass: 232.07355886 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 17
topological_polar_surface_area: 58.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: BARAKOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Barakol is a compound found in the plant Senna siamea, which is used in traditional herbal medicine. It has sedative and anxiolytic effects. There are contradictory pharmacological research findings concerning the toxicity of Cassia siamea and the active ingredient Barakol. One pharmacological study has shown an hepatoxic effect of Barakol  while another study did not show any toxic effect at a daily dosage intake. Further research is needed to verify whether there are toxic effects of Barakol or not.