JAZL/ChemGist-CHON huggingface dataset:
SMILES: o1nc(-c2ccc(C)cc2)cc1[C@H]3[C@@H](c4ccccc4)C[C@H]5N([C@@H]3CC5)C
InChIKey: JXWXKPFVTJWLMV-IKJKNFHUSA-N
Theoretical properties:
molecular_formula: C24H26N2O
molecular_weight: 358.5 g/mol
exact_mass: 358.204513457 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 27
topological_polar_surface_area: 29.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: alpha-Methylhistamine
SMILES: n1c(c[nH]c1)CC(N)C
InChIKey: XNQIOISZPFVUFG-UHFFFAOYSA-N
Synonyms: alpha-Methylhistamine, 6986-90-9, CHEBI:74759, RefChem:915547, alpha-Methyl-1H-imidazole-5-ethanamine, 1-(1h-imidazol-4-yl)propan-2-amine, 1-(1h-imidazol-5-yl)propan-2-amine, 2-(1H-Imidazol-4-yl)-1-methyl-ethylamine, DTXSID80990132, XNQIOISZPFVUFG-UHFFFAOYSA-N, .alpha.-Methylhistamine, 1H-Imidazole-4-ethanamine, alpha-methyl-, 1H-Imidazole-4-ethanamine, .alpha.-methyl-, 4-(2-Aminopropyl)imidazole, SCHEMBL396350, CHEMBL116655, SCHEMBL8944525, NIOSH/NI3506300, SCHEMBL12328968, SCHEMBL27786929, Imidazole, 4-(2-aminopropyl)-, PDSP1_000182, PDSP2_000181, AKOS012051956, SB38376, 1-(1H-Imidazol-4-yl)-2-propanamine #, CS-0455026, NI35063000, NS00014783, EN300-254952, L000527, Q4734911
Theoretical properties:
molecular_formula: C6H11N3
molecular_weight: 125.17 g/mol
exact_mass: 125.095297364 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 9
topological_polar_surface_area: 54.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Alpha-methylhistamine is an aralkylamino compound that is histamine bearing a methyl substituent at the alpha-position. It has a role as a H3-receptor agonist and an animal metabolite. It is a member of imidazoles and an aralkylamino compound. It is functionally related to a histamine.
chebi: An aralkylamino compound that is histamine bearing a methyl substituent at the α-position.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: α-Methylhistamine is a synthetic derivative and a selective histamine H3 receptor agonist. It decreases blood pressure and heart rate in guinea pigs. The drug also has sedative and hypnotic effects in animals.
Compound: p-Tolualdehyde
SMILES: O=Cc1ccc(C)cc1
InChIKey: FXLOVSHXALFLKQ-UHFFFAOYSA-N
Synonyms: p-Tolualdehyde, 4-METHYLBENZALDEHYDE, 104-87-0, 4-Tolualdehyde, p-Formyltoluene, p-Tolylaldehyde, p-Methylbenzaldehyde, p-Toluylaldehyde, Benzaldehyde, 4-methyl-, para-Tolualdehyde, para-Methylbenzaldehyde, para-Toluyl aldehyde, Paratolualdehyde, 4-Toluylaldehyde, DTXSID9041520, GAX22QZ28Q, NSC-2224, DTXCID7021520, CHEBI:28617, FEMA NO. 3068, P-, RefChem:99842, 203-246-9, 4-Methyl-Benzaldehyde, PTAL, MFCD00006954, NSC 2224, p-methyl benzaldehyde, CHEMBL190927, 4-methyl benzaldehyde, p-toluic aldehyde, CCRIS 2942, HSDB 5361, TOLUALDEHYDE, P-, EINECS 203-246-9, UNII-GAX22QZ28Q, p-tolu-aldehyde, AI3-24380, p-toluenealdehyde, p-tolyl aldehyde, p-tolyl-methanone, p-Tolualdehyde, c, p-4-methylbenzaldehyde, p-Tolualdehyde, 97%, benzaldehyde, p-methyl-, bmse000527, SCHEMBL29171, SCHEMBL55751, P-TOLUALDEHYDE [FCC], orb1692426, orb3025152, SCHEMBL3333780, SCHEMBL5551880, SCHEMBL5840437, SCHEMBL7220249, p-Tolualdehyde, >=97%, FG, NSC2224, OZAGREL SODIUM IMPURITY 19, p-Tolualdehyde, analytical standard, 4-METHYLBENZALDEHYDE [HSDB], Tox21_304012, BDBM50159265, EBC-04262, STL194064, AKOS000119345, CS-W013576, HY-W012860, PS-5663, NCGC00357225-01, AC-16956, CAS-104-87-0, DB-003768, NS00013243, EN300-20307, C06758, p-Tolualdehyde, Vetec(TM) reagent grade, 97%, F236923, Q3266675, F2190-0585, Z104477698, InChI=1/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H
Theoretical properties:
molecular_formula: C8H8O
molecular_weight: 120.15 g/mol
exact_mass: 120.057514874 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 9
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: COLORLESS LIQUID
color: COLORLESS LIQUID
odor: Floral odor
boiling_point: 204 °C
melting_point: -6 °C
density: 1.0194 g/cu cm at 17 °C
solubility: Miscible with ethanol, ethyl ether, acetone; very soluble in chloroform
vapor_pressure: 0.25 [mmHg]
Descriptions:
pubchem: P-tolualdehyde is a tolualdehyde compound with the methyl substituent at the 4-position. It has a role as a plant metabolite.
chebi: A tolualdehyde compound with the methyl substituent at the 4-position.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 4-Methylbenzaldehyde is the aromatic aldehyde with the formula CH3C6H4CHO. It is a colorless liquid. Commercially available, it may be prepared from the Friedel-Crafts formylation of toluene with carbon monoxide and hydrogen chloride under Gattermann-Koch conditions. 4-Methylbenzaldehyde has a cherry-like scent similar to benzaldehyde, and finds some use in the fragrance industry.
4-Methylbenzaldehyde is a precursor to terephthalic acid, which is used to make various plastics.
Compound: Imidafenacin
SMILES: O=C(N)C(c1ccccc1)(c2ccccc2)CCn3c(ncc3)C
InChIKey: SQKXYSGRELMAAU-UHFFFAOYSA-N
Synonyms: Imidafenacin, 170105-16-5, Uritos, Staybla, 4-(2-Methyl-1H-imidazol-1-yl)-2,2-diphenylbutanamide, KRP-197, Imidafenacina, Imidafenacine, XJR8Y07LJO, ONO-8025, DTXSID00870104, imidafenacinum, RefChem:790619, DTXCID40817932, Imidafenacin [INN], 4-(2-Methyl-1-imidazolyl)-2,2-diphenylbutanamide, MFCD09833703, 4-(2-methylimidazol-1-yl)-2,2-diphenylbutanamide, KRP-197;ONO-8025, s5385, KRP 197, ONO 8025, UNII-XJR8Y07LJO, Imidafenacin?, Staybla (TN), Uritos (TN), Imidafenacin (Standard), Imidafenacin (JAN/INN), IMIDAFENACIN [MI], IMIDAFENACIN [JAN], IMIDAFENACIN [MART.], CHEMBL53366, IMIDAFENACIN [WHO-DD], SCHEMBL929680, 4-(2-methylimidazol-1-yl)-2,2-diphenyl-butanamide, orb1302392, HY-B0662R, CHEBI:134720, SQKXYSGRELMAAU-UHFFFAOYSA-N, GLXC-06456, HMS3886C04, HMS5084G16, EX-A4417, HY-B0662, AKOS030526649, CCG-267694, CS-3681, DB09262, FI24546, NCGC00183110-01, NCGC00183110-02, AS-47648, SY240559, DB-119256, Imidafenacin hydrochloride, >=95% (HPLC), NS00068131, D06273, F14841, 2-Methyl-?,?-diphenyl-1H-imidazole-1-butanamide, L001601, Q6003989, BRD-K29626940-001-01-5, BRD-K29626940-001-02-3, 2-Methyl-alpha,alpha-diphenyl-1H-iMidazole-1-butanaMide, 4-(2-Methyl-1H-imidazol-1-yl)-2,2-d iphenylbutanamide, 1H-Imidazole-1-butanamide, 2-methyl-alpha,alpha-diphenyl-, 4-(2-methyl-1-imidazolyl)-2,2-diphenylbutanamide hydrochloride, 2-Methyl-|A,|A-diphenyl-1H-imidazole-1-butanamide hydrochloride
Theoretical properties:
molecular_formula: C20H21N3O
molecular_weight: 319.4 g/mol
exact_mass: 319.168462302 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 6
heavy_atom_count: 24
topological_polar_surface_area: 60.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Imidafenacin is a diarylmethane.
chembl: IMIDAFENACIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Imidafenacin (INN) is a urinary antispasmodic of the anticholinergic class. It is used for the treatment of urinary incontinence and related bladder issues, especially in patients with benign prostatic hyperplasia or who have had prostate surgery. Unlike most related drugs, it is orally active but still shows a rapid onset of action, which makes it more convenient to administer.
Compound: SCHEMBL121447
SMILES: O=C(N1CCOCC1)NCCNCC(O)COc2ccc(CCC(=O)OCC3OC(C)(C)OC3)cc2
InChIKey: WMDSZGFJQKSLLH-UHFFFAOYSA-N
Synonyms: SCHEMBL121447, DTXSID40861374, L001438, (2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 3-[4-(2-hydroxy-3-{[2-(morpholine-4-carboxamido)ethyl]amino}propoxy)phenyl]propanoate, (2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 3-{4-[2-hydroxy-3-({2-[(morpholine-4-carbonyl)amino]ethyl}amino)propoxy]phenyl}propanoate
Theoretical properties:
molecular_formula: C25H39N3O8
molecular_weight: 509.6 g/mol
exact_mass: 509.27371521 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 14
heavy_atom_count: 36
topological_polar_surface_area: 128 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 4-Methylhistamine
SMILES: n1c(c(C)[nH]c1)CCN
InChIKey: UGYXPZQILZRKJJ-UHFFFAOYSA-N
Synonyms: 4-Methylhistamine, 36507-31-0, 5-Methylhistamine, 2-(5-methyl-1H-imidazol-4-yl)ethanamine, 5(4)-Methylhistamine, 1H-Imidazole-4-ethanamine, 5-methyl-, 54ST71P9EE, CHEBI:74760, DTXSID90957812, RefChem:525602, DTXCID90202798, 2-(4-METHYL-1H-IMIDAZOL-5-YL)ETHANAMINE, Methylhistamine-4, 1H-Imidazo-4-ethanamine, 5-methyl-, 2-(5-methyl-1H-imidazol-4-yl)ethan-1-amine, 5-(2-Aminoethyl)-4-methylimidazole, 2-(5-Methyl-4-imidazolyl)ethylamine, IMIDAZOLE, 4-(2-AMINOETHYL)-5-METHYL-, 2-(4-METHYL-1H-IMIDAZOL-5-YL)ETHAN-1-AMINE, UNII-54ST71P9EE, p-methylhistamine, SCHEMBL606803, CHEMBL275443, GTPL1269, orb1944110, SCHEMBL11452941, BDBM22880, UGYXPZQILZRKJJ-UHFFFAOYSA-N, HMS3742E13, ALBB-030504, EBC-46288, MFCD01721795, PDSP1_000400, PDSP2_000398, AKOS012036768, AKOS022477289, AB45417, HY-W580721, VS-0251, 4-(2-AMINOETHYL)-5-METHYLIMIDAZOLE, CS-0626812, 1H-IMIDAZOLE-5-ETHANAMINE, 4-METHYL-, 2-(5-Methyl-1H-imidazol-4-yl)ethylamine #, EN300-82322, C17929, L000072, 2-(5-METHYL-3H-IMIDAZOL-4-YL)-ETHYLAMINE, Q4637182, BRD-K70821460-300-01-6, BRD-K70821460-300-02-4
Theoretical properties:
molecular_formula: C6H11N3
molecular_weight: 125.17 g/mol
exact_mass: 125.095297364 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 9
topological_polar_surface_area: 54.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 4-methylhistamine is an aralkylamino compound that is histamine bearing a methyl substituent at the 5 position on the ring. It has a role as a metabolite and a histamine agonist. It is a member of imidazoles and an aralkylamino compound. It is functionally related to a histamine.
chebi: An aralkylamino compound that is histamine bearing a methyl substituent at the 5 position on the ring.
chembl: 4-METHYLHISTAMINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 4-Methylhistamine is a histamine agonist selective for the H4 subtype.
Compound: Amorpha-4,11-diene
SMILES: C1(=C[C@@H]2[C@H](C(=C)C)CC[C@H]([C@@H]2CC1)C)C
InChIKey: HMTAHNDPLDKYJT-CBBWQLFWSA-N
Synonyms: Amorpha-4,11-diene, (1R,4R,4aS,8aR)-4,7-dimethyl-1-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene, CHEBI:52026, (1R,4R,4aS,8aR)-4,7-dimethyl-1-prop-1-en-2-yl-1,2,3,4,4a,5,6,8a-octahydronaphthalene, RefChem:112252, amorphadiene, 92692-39-2, (+)-amorpha-4,11-diene, (-)-Amorpha-4,11-diene, (1R,4R,4aS,8aR)-1,2,3,4,4a,5,6,8a-Octahydro-4,7-dimethyl-1-(1-methylethenyl)naphthalene, Amorph Adiene, Naphthalene, 1,2,3,4,4a,5,6,8a-octahydro-4,7-dimethyl-1-(1-methylethenyl)-, (1R,4R,4aS,8aR)-; Naphthalene, 1,2,3,4,4a,5,6,8a-octahydro-4,7-dimethyl-1-(1-methylethenyl)-, [1R-(1a,4ss,4ass,8ass)]-; (1R,4R,4aS,8aR)-1,2,3,4,4a,5,6,8a-Octahydro-4,7-dimethyl-1-(1-methylethenyl)naphthalene; (-)-Amorpha-4,11-diene; Amorpha-4,11-diene; Amorphadiene, KXF4QEW628, SCHEMBL336854, orb2802255, DTXSID50239106, HMTAHNDPLDKYJT-CBBWQLFWSA-N, Naphthalene, 1,2,3,4,4a,5,6,8a-octahydro-4,7-dimethyl-1-(1-methylethenyl)-, (1R,4R,4aS,8aR)-, LMPR0103330005, (1R,4R,4aS,8aR)-1-isopropenyl-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene, XA164865, CS-0640859, H53200, Q4747721, (1R,4R,4aS,8aR)-1,2,3,4,4a,5,6,8a-Octahydro-4,7-dimethyl-1-1-methylethenyl)naphthalene, 1,2,3,4,4a,5,6,8a-Octahydro-4,7-dimethyl-1-(1-methylethenyl)naphthalene, (1R,4R,4aS,8aR)-, Naphthalene, 1,2,3,4,4a,5,6,8a-octahydro-4,7-dimethyl-1-(1-methylethenyl)-, (1R,4R,4aS,8aR)-, (1R,4R,4aS,8aR)-1,2,3,4,4a,5,6,8a-Octahydro-4,7-dimethyl-1-(1-methylethenyl)naphthalene, Amorpha-4,11-diene, Naphthalene, 1,2,3,4,4a,5,6,8a-octahydro-4,7-dimethyl-1-(1-methylethenyl)-, [1R-(1I<<,4EC,4aEC,8aEC)]-, (-)-Amorpha-4,11-diene, Amorphadiene, SJA
Theoretical properties:
molecular_formula: C15H24
molecular_weight: 204.35 g/mol
exact_mass: 204.187800766 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 1
heavy_atom_count: 15
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Amorpha-4,11-diene is a member of octahydronaphthalenes and a sesquiterpene.
wikipedia: The enzyme amorpha-4,11-diene synthase (EC 4.2.3.24) (ADS) catalyzes the chemical reaction

(2E,6E)-farnesyl diphosphate ⇌ amorpha-4,11-diene + diphosphate
This enzyme belongs to the family of lyases, specifically those carbon-oxygen lyases acting on phosphates.  The systematic name of this enzyme class is (2E,6E)-farnesyl-diphosphate diphosphate-lyase (amorpha-4,11-diene-forming). This enzyme is also called amorphadiene synthase.
This enzyme is mainly found in Artemisia annua, a temperate Asian native flowering plant, and ADS catalyzes the first committed step in the antimalarial drug artemisinin synthesis.
Compound: Impentamine
SMILES: n1c[nH]c(c1)CCCCCN
InChIKey: MZCJWLAXZRFUPI-UHFFFAOYSA-N
Synonyms: Impentamine, 34973-91-6, 1H-Imidazole-4-pentanamine, 88JSL4TQ76, 4-imidazolylpentylamine, VUF-4702, DTXSID70430734, 5-(3H-imidazol-4-yl)pentan-1-amine, RefChem:908334, DTXCID40381567, 5-(1H-imidazol-5-yl)pentan-1-amine, PDSP1_000940, PDSP2_000926, 4-(5-aminopentyl)imidazole, UNII-88JSL4TQ76, 5-(4-Imidazolyl)pentylamine, CHEMBL417096, GTPL1252, SCHEMBL7860359, SCHEMBL9221066, BDBM22908, 5-(1H-Imidazol-4-yl)-pentylamine, BDBM50474426, 4( 5)-( 5-aminopenty1)-lH-imidazole, NCGC00159532-01, DB-349631, L012123, Q6006255, BRD-K20049318-303-01-3, BRD-K20049318-303-02-1
Theoretical properties:
molecular_formula: C8H15N3
molecular_weight: 153.22 g/mol
exact_mass: 153.126597491 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 11
topological_polar_surface_area: 54.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: IMPENTAMINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Impentamine is a histamine antagonist selective for the H3 subtype.
Compound: (1S,2S)-1,2-diphenylethane-1,2-diamine
SMILES: N[C@@H](c1ccccc1)[C@@H](N)c2ccccc2
InChIKey: PONXTPCRRASWKW-KBPBESRZSA-N
Synonyms: (1S,2S)-1,2-diphenylethane-1,2-diamine, RefChem:393988, 608-420-1, 29841-69-8, (1S,2S)-(-)-1,2-Diphenylethylenediamine, (1S,2S)-(-)-1,2-Diphenyl-1,2-ethanediamine, MFCD00082751, (1s,2s)-1,2-diphenyl-1,2-ethanediamine, 1,2-Ethanediamine, 1,2-diphenyl-, (1S,2S)-, (-)-1,2-diphenylethylenediamine, (1s,2s)-1,2-diphenylethylenediamine, 16635-95-3, (S,S)-DPEN, (+/-)-Stilbenediamine, (1S,2S)-(-)-1,2-Diamino-1,2-diphenylethane, (-)-STILBENEDIAMINE, rac-1,2-Diphenylethane-1,2-diamine, dl-Stilbenediamine, NSC-167211, ((1S,2S)-2-Amino-1,2-diphenylethyl)amine; (-)-Stilbenediamine; (S,S)-1,2-Diamino-1,2-diphenylethane; (S,S)-1,2-Diphenylethylene-1,2-diamine;, rel-(1R,2R)-1,2-Diphenyl-1,2-ethanediamine, 9BB7UW58PU, (s,s)-diphenylethylenediamine, SCHEMBL150159, CHEMBL467308, W52J5QHV92, rac-1,2-diphenylethylenediamine, DTXSID20426127, PONXTPCRRASWKW-KBPBESRZSA-N, (S,S)-1,2-diphenylethylenediamine, (s,s)-1, 2-diphenylethylenediamine, EBC-04339, SBB094679, AKOS007930132, AKOS015888309, AC-3422, CS-W009024, PS-5426, (-)-(S,S)-1,2-Diphenylethylenediamine, 1,2-(S,S)-Diamino-1,2-diphenylethane, BP-10697, SY008863, (1S,2S)-(-)-1,2-diphenyethylenediamine, Ethylenediamine, 1,2-diphenyl-, (+/-)-, D2175, NS00124436, (R*,R*)-(+/-)-1,2-Diphenylethylenediamine, 1,2-Diphenylethylenediamine, (1S,2S)-(-)-, EN300-252545, (S,S)-1,2-DIPHENYLETHYLENE-1,2-DIAMINE, F011709, ((1S,2S)-2-AMINO-1,2-DIPHENYLETHYL)AMINE, (1R,2R)-1,2-Diphenyl-1,2-ethanediamine, 98%, (1S,2S)-(-)-1,2-Diphenylethylenediamine, 97%, Ethylenediamine, 1,2-diphenyl-, (1S,2S)-(-)-, Q5279741, (1S,2S)-(-)-1,2-DIPHENYLETHANE-1,2-DIAMINE, Z1509382162, 1,2-Ethanediamine, 1,2-diphenyl-, (R*,R*)-(+/-)-
Theoretical properties:
molecular_formula: C14H16N2
molecular_weight: 212.29 g/mol
exact_mass: 212.131348519 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 16
topological_polar_surface_area: 52 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: 1,2-Diphenyl-1,2-ethylenediamine, DPEN, is an organic compound with the formula H2NCHPhCHPhNH2, where Ph is phenyl (C6H5). DPEN exists as three stereoisomers: meso and two enantiomers S,S- and R,R-. The chiral diastereomers are used in asymmetric hydrogenation. Both diastereomers are bidentate ligands.
Compound: Megaphone
SMILES: O=C1C=C[C@H](OC)C[C@@]1([C@@H]([C@@H](O)c2cc(OC)c(OC)c(c2)OC)C)CC=C
InChIKey: JCRROBQLLRCCAV-SQKDIAQBSA-N
Synonyms: Megaphone, 64332-37-2, NSC-288408, 8J0BV7D5N9, Cytotoxic neolignan from aniba megaphylla, (4R,6R)-6-[(1R,2S)-1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]-4-methoxy-6-prop-2-enylcyclohex-2-en-1-one, 2-Cyclohexen-1-one, 6-((1S,2R)-2-hydroxy-1-methyl-2-(3,4,5-trimethoxyphenyl)ethyl)-4-methoxy-6-(2-propen-1-yl)-, (4R,6R)-, DTXSID80214542, (4R,6R)-6-((1R,2S)-1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl)-4-methoxy-6-prop-2-enylcyclohex-2-en-1-one, (4R,6R)-6-allyl-6-((1S,2R)-2-hydroxy-1-methyl-2-(3,4,5-trimethoxyphenyl)ethyl)-4-methoxy-cyclohex-2-en-1-one, (4R,6R)-6-allyl-6-[(1S,2R)-2-hydroxy-1-methyl-2-(3,4,5-trimethoxyphenyl)ethyl]-4-methoxy-cyclohex-2-en-1-one, RefChem:1050506, DTXCID10137033, (4R,6R)-6-((1S,2R)-2-Hydroxy-1-methyl-2-(3,4,5-trimethoxyphenyl)ethyl)-4-methoxy-6-(2-propen-1-yl)-2-cyclohexen-1-one, (-)-Megaphone, UNII-8J0BV7D5N9, Megaphone (molecule), AC1L9DME, CHEBI:6720, Q6808812, (4R,6R)-6-[(1R,2S)-1-Hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]-4-methoxy-6-(prop-2-en-1-yl)cyclohex-2-en-1-one
Theoretical properties:
molecular_formula: C22H30O6
molecular_weight: 390.5 g/mol
exact_mass: 390.20423867 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 9
heavy_atom_count: 28
topological_polar_surface_area: 74.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Megaphone is an aliphatic alcohol.
wikipedia: A megaphone, speaking trumpet, bullhorn, blowhorn, or loudhailer is usually a portable or hand-held, cone-shaped acoustic horn used to amplify a person's voice or other sounds and direct it in a given direction.  The sound is introduced into the narrow end of the megaphone, by holding it up to the face and speaking into it, and the sound waves radiate out the wide end.  A megaphone increases the volume of sound by increasing the acoustic impedance seen by the vocal cords, matching the impedance of the vocal cords to the air, so that more sound power is radiated.  It also serves to direct the sound waves in the direction the horn is pointing.  It somewhat distorts the sound of the voice because the frequency response of the megaphone is greater at higher sound frequencies.
Since the 1960s the voice-powered acoustic megaphone described above has been replaced by the electric megaphone, which uses a microphone, an electrically-powered amplifier and a folded horn loudspeaker to amplify the voice.
Compound: Moniliformin
SMILES: O=c1c(O)cc1=O
InChIKey: KGPQKNJSZNXOPV-UHFFFAOYSA-N
Synonyms: Moniliformin, 31876-38-7, 3-hydroxycyclobut-3-ene-1,2-dione, Semisquaric acid, 3-Cyclobutene-1,2-dione, 3-hydroxy-, 1-Hydroxycyclobut-1-ene-3,4-dione, Hydroxycyclobutenedione, 3-Hydroxy-3-cyclobutene-1,2-dione, 3-Hydroxy-3-cyclobutenedione, G5JMQ8SDF8, 1-Hydroxy-cyclobut-1-ene-3,4-dione, DTXSID10185731, RefChem:159498, DTXCID50108222, 636-113-2, 981-476-5, 1-hydroxycyclobutene-3,4-dione, NSC292896, 1345994-72-0, 39284-13-4, 4-Hydroxy-3-cyclobutene-1,2-dione-1,4-13C2, Moniliformin (sodium salt), Cyclobutenedione, hydroxy-, CCRIS 4943, NSC 292896, BRN 1925339, KGPQKNJSZNXOPV-UHFFFAOYSA-N, UNII-G5JMQ8SDF8, SCHEMBL29863, SCHEMBL2317709, CHEMBL1977616, CHEBI:222613, CS-B1622, 3-hydroxy-cyclobut-3-ene-1,2-dione, AKOS006278733, NSC-292896, NCI60_002420, DB-228652, Monoliformin 100 microg/mL in Acetonitrile, NS00126115, EN300-92006, C20592, Q904389
Theoretical properties:
molecular_formula: C4H2O3
molecular_weight: 98.06 g/mol
exact_mass: 98.000393922 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 7
topological_polar_surface_area: 54.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Moniliformin is an enol and an enone.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Moniliformin is the organic compound with the formula M[C4HO3] (M+ = K+ or Na+).  Both the sodium and potassium salts are generally hydrated, e.g. .  In terms of its structure, it is the alkali metal salt of the conjugate base of 3-hydroxy-1,2-cyclobutenedione (the enolate of 1,2,3-cyclobutanetrione), a planar molecule related to squaric acid. It is an unusual mycotoxin, a feed contaminant that is lethal to fowl, especially ducklings.
Moniliformin is formed in many cereals by a number of Fusarium species that include Fusarium moniliforme, Fusarium avenaceum, Fusarium subglutinans, Fusarium proliferatum, Fusarium fujikuroi and others. It is mainly cardiotoxic and causes ventricular hypertrophy.
SMILES: O1[C@@H](OC/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO[C@@H]3OC[C@H](O)[C@@H]([C@H]3O)O)O
InChIKey: RINHYCZCUGCZAJ-IPXOVKFZSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: Unnamed Compound is a unknown type listed in the ChEMBL database but has not progressed to an approved clinical phase.