JAZL/ChemGist-CHON huggingface dataset:
Compound: Etanautine
SMILES: O=c1n(c(=O)c2n(CC(=O)O)cnc2n1C)C.O(C(c1ccccc1)c2ccccc2)CCN(C)C
InChIKey: UFKLOBYBVCBTBP-UHFFFAOYSA-N
Synonyms: Etanautine, UNII-97H5S09M4T, 97H5S09M4T, 2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetic acid; (2-(diphenylmethoxy)ethyl)dimethylamine, 2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetic acid; [2-(diphenylmethoxy)ethyl]dimethylamine, RefChem:137991, Diphenhydramine monoacefyllinate, 857401-00-4, orb1986961, SCHEMBL4317477, CHEMBL3707215, AKOS040747972, DB13636, Q27272011
Theoretical properties:
molecular_formula: C26H31N5O5
molecular_weight: 493.6 g/mol
exact_mass: 493.23251911 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 8
heavy_atom_count: 36
topological_polar_surface_area: 108 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 2
Physical properties:
Descriptions:
chembl: ETANAUTINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Etanautine, also known as diphenhydramine monoacefyllinate, is an anticholinergic used as an antiparkinsonian agent. It is a 1:1 salt of diphenhydramine with acefylline, similar to the diphenhydramine/8-chlorotheophylline combination product dimenhydrinate.
As with dimenhydrinate, the stimulant effect of the etanautine counteracts the sedative effect from the diphenhydramine, resulting in an improved therapeutic profile.
The 1:2 salt diphenhydramine diacefylline (with two molecules of acefylline to each molecule of diphenhydramine) is also used in medicine, under the brand name Nautamine.
Compound: 3-(diethylamino)propyl 2-phenylbicyclo[2.2.1]heptane-2-carboxylate
SMILES: O=C(OCCCN(CC)CC)C1(c2ccccc2)C3CC(C1)CC3
InChIKey: BDNMABJZSXTKAQ-UHFFFAOYSA-N
Synonyms: 3-(diethylamino)propyl 2-phenylbicyclo[2.2.1]heptane-2-carboxylate, Bornaprine (INN), Bornaprin, SCHEMBL924755, orb1739516, CHEMBL4297087, DTXSID20864944, BDNMABJZSXTKAQ-UHFFFAOYSA-N, CHEBI:135406, HY-121603, CS-0082830, NS00007463, D07302, Q4946040
Theoretical properties:
molecular_formula: C21H31NO2
molecular_weight: 329.5 g/mol
exact_mass: 329.235479232 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 9
heavy_atom_count: 24
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Bornaprine is a monoterpenoid.
chembl: BORNAPRINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Bornaprine (brand name Sormodrem) is a synthetic anticholinergic medication that is primarily used to treat Parkinson's disease. Additionally, bornaprine has been used to treat other disorders, including hyperhidrosis.
SMILES: O=C1NC(=O)CC[C@]1(c2ccccc2)CCN(CC)CC
InChIKey: BFMBKRQFMIILCH-QGZVFWFLSA-N
Theoretical properties:
molecular_formula: C17H24N2O2
molecular_weight: 288.4 g/mol
exact_mass: 288.183778013 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 21
topological_polar_surface_area: 49.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Minaxolone
SMILES: O=C([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@H](O)[C@H](C4)OCC)CC3)C)[C@@H](C2)N(C)C)CC1)C)C
InChIKey: NCGLTZSBTFVVAW-KNXRZYMVSA-N
Synonyms: Minaxolone, Minaxolona, Minaxolonum, 62571-87-3, C.C.I. 12923, 11alpha-(Dimethylamino)-2beta-ethoxy-3alpha-hydroxy-5alpha-pregnan-20-one, 737SKC73L0, CCI-12923, DTXSID201024283, Pregnan-20-one, 11-(dimethylamino)-2-ethoxy-3-hydroxy-, (2beta,3alpha,5alpha,11alpha)-, 1-((1S,2S,4S,5S,7S,10S,11S,14S,15S,17R)-17-(dimethylamino)-4-ethoxy-5-hydroxy-2,15-dimethyltetracyclo(8.7.0.0^(2,7).0^(11,15))heptadecan-14-yl)ethan-1-one, 1-[(1S,2S,4S,5S,7S,10S,11S,14S,15S,17R)-17-(dimethylamino)-4-ethoxy-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]ethan-1-one, RefChem:925915, DTXCID301508529, 2 beta-ethoxy-3 alpha-hydroxy-11 alpha-dimethylamino-5 alpha-pregnan-20-one, 1-((2S,3S,5S,10S,11R,13S,17S)-11-Dimethylamino-2-ethoxy-3-hydroxy-10,13-dimethyl-hexadecahydro-cyclopenta(a)phenanthren-17-yl)-ethanone, Minaxolonum [INN-Latin], Minaxolona [INN-Spanish], Minaxolone [USAN:INN:BAN], CCI 12923, UNII-737SKC73L0, 1-[(2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-11-(dimethylamino)-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone, MINAXOLONE [INN], Minaxolone (USAN/INN), MINAXOLONE [USAN], MINAXOLONE [WHO-DD], SCHEMBL141444, GTPL5478, CHEMBL2105209, CHEBI:231215, NS00123688, D05041, Q6863285, PREGNAN-20-ONE, 11-(DIMETHYLAMINO)-2-ETHOXY-3-HYDROXY-, (2.BETA.,3.ALPHA.,5.ALPHA.,11.ALPHA.)-
Theoretical properties:
molecular_formula: C25H43NO3
molecular_weight: 405.6 g/mol
exact_mass: 405.32429423 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 29
topological_polar_surface_area: 49.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Minaxolone is a corticosteroid hormone.
chembl: MINAXOLONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Minaxolone (CCI-12923) is a neuroactive steroid which was developed as a general anesthetic but was withdrawn before registration due to toxicity seen with long-term administration in rats, and hence was never marketed. It is a positive allosteric modulator of the GABAA receptor, as well as, less potently, a positive allosteric modulator of the glycine receptor.
Compound: Vinyl ether
SMILES: O(C=C)C=C
InChIKey: QYKIQEUNHZKYBP-UHFFFAOYSA-N
Synonyms: Vinyl ether, DIVINYL ETHER, Divinyl oxide, Ethenyloxyethene, 109-93-3, Ether, divinyl, (ethenyloxy)ethene, 2H2T044E11, ether, vinyl, RefChem:194318, 203-720-5, ethenoxyethene, Vinether, Vinidyl, Vinydan, Vinesthene, Vinesthesin, Vinethen, Vinethene, Ethene, 1,1'-oxybis-, 1,1'-Oxybisethene, Vinyl ether homopolymer, diethenyl ether, Vinyl ether [USP], EINECS 203-720-5, UN1167, vinylether, DTXSID5074555, UNII-2H2T044E11, Divinyl ether [Anaesthetics, volatile], Divinyl ether, inhibited, 1-(Vinyloxy)ethylene #, CH2=CHOCH=CH2, DIVINYL ETHER [MI], SCHEMBL19363, VINYL ETHER [WHO-DD], SCHEMBL3140140, SCHEMBL6085957, SCHEMBL6549019, SCHEMBL9171015, CHEMBL2105883, CHEBI:81293, AKOS006281486, DB13690, DB-257278, NS00021510, C17721, Q4821798, InChI=1/C4H6O/c1-3-5-4-2/h3-4H,1-2H, Divinyl ether, inhibited [UN1167]  [Flammable liquid]
Theoretical properties:
molecular_formula: C4H6O
molecular_weight: 70.09 g/mol
exact_mass: 70.041864811 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 5
topological_polar_surface_area: 9.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
flash_point: less than -22 °F (NFPA, 2010)
Descriptions:
pubchem: Vinyl ether is an ether.
chembl: VINYL ETHER is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Vinyl ether may refer to:

Any enol ether
Divinyl ether, a volatile chemical compound once used as an anesthetic
Compound: tinyatoxin
SMILES: O=C1C(=C[C@@H]2[C@]1(O)CC(=C[C@@H]3[C@@]24O[C@]5(O[C@@]([C@@H]3O5)(C(=C)C)C[C@H]4C)Cc6ccccc6)COC(=O)Cc7ccc(O)cc7)C
InChIKey: WWZMXEIBZCEIFB-ACAXUWNGSA-N
Synonyms: tinyatoxin, WN080Z1OL0, 58821-95-7, CHEBI:9603, DTXSID40974337, Daphnetoxin, 6,7-deepoxy-6,7-didehydro-5-deoxy-21-dephenyl-21-(phenylmethyl)-, 20-(4-hydroxybenzeneacetate), RefChem:190081, DTXCID801474068, ((1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo(11.4.1.01,10.02,6.011,15)octadeca-3,8-dien-8-yl)methyl 2-(4-hydroxyphenyl)acetate, 637-383-4, UNII-WN080Z1OL0, SCHEMBL29374470, Q539395, [(2S,3aR,3bS,6aR,9aR,9bR,10R,11aR)-2-Benzyl-6a-hydroxy-8,10-dimethyl-7-oxo-11a-(prop-1-en-2-yl)-3a,6,6a,7,9a,10,11,11a-octahydro-2H,3bH-2,9b-epoxyazuleno[4',5':5,6]benzo[1,2-d][1,3]dioxol-5-yl]methyl (4-hydroxyphenyl)acetate, [(2S,3aR,3bS,6aR,9aR,9bR,10R,11aR)-2-benzyl-6a-hydroxy-8,10-dimethyl-7-oxo-11a-(prop-1-en-2-yl)-3a,6,6a,7,9a,10,11,11a-octahydro-3bH-2,9b-epoxyazuleno[4',5':5,6]benzo[1,2-d][1,3]dioxol-5-yl]methyl (4-hydroxyphenyl)acetate, BENZENEACETIC ACID, 4-HYDROXY-, ((2S,3AR,3BS,6AR,9AS,9BR,10R,11AR)-3A,3B,6,6A,9A,10,11,11A-OCTAHYDRO-6A-HYDROXY-8,10-DIMETHYL-11A-(1-METHYLETHENYL)-7-OXO-2-(PHENYLMETHYL)-7H-2,9B-EPOXYAZULENO(5,4-E)-1,3-BENZODIOXOL-5-YL)METHYL ESTER
Theoretical properties:
molecular_formula: C36H38O8
molecular_weight: 598.7 g/mol
exact_mass: 598.25666817 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 8
heavy_atom_count: 44
topological_polar_surface_area: 112 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Tinyatoxin is a heteropentacyclic compound found in Euphorbia poissonii with molecular formula C36H38O8. It is an agonist of the transient receptor potential cation channel subfamily V member 1 (TrpV1). It has a role as a TRPV1 agonist, a neurotoxin and a plant metabolite. It is a tertiary alpha-hydroxy ketone, a diterpenoid, a carboxylic ester, a member of phenols, an organic heteropentacyclic compound, an enone and an ortho ester.
chebi: A heteropentacyclic compound found in <em>Euphorbia poissonii</em> with molecular formula C<small><sub>36</sub></small>H<small><sub>38</sub></small>O<small><sub>8</sub></small>. It is an agonist of the transient receptor potential cation channel subfamily V member 1 (TrpV1).
wikipedia: Tinyatoxin (TTX or TTN) is an analog of the neurotoxin resiniferatoxin. It occurs naturally in Euphorbia poissonii.
It is a neurotoxin that acts via full agonism of the vanilloid receptors of sensory nerves. Tinyatoxin has a potential for pharmaceutical uses similar to uses of capsaicin. Tinyatoxin is about one third as strong as resiniferatoxin but is still an ultrapotent analogue of capsaicin, with a heat intensity estimate of 300 to 350 times that of capsaicin.
Compound: D-Xylose, 4-O-beta-D-xylopyranosyl-
SMILES: O=C[C@H](O)[C@@H](O)[C@H](O[C@@H]1OC[C@@H](O)[C@@H]([C@H]1O)O)CO
InChIKey: SQNRKWHRVIAKLP-RSZZQXBVSA-N
Synonyms: D-Xylose, 4-O-beta-D-xylopyranosyl-, 4-O-beta-D-Xylopyranosyl-D-xylose, ID02R0EG7P, DTXSID10905097, RefChem:934354, GlyTouCan:G41543CB, beta-D-xylose of xylobiose, DTXCID201334200, G41543CB, 894-821-9, (2S,3R,4S,5R)-2-((3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl)oxyoxane-3,4,5-triol, 1,4-beta-Xylobiose, 6860-47-5, CHEBI:28309, Xylobiose, (2R,3R,4R)-2,3,5-Trihydroxy-4-(((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)pentanal, 1,4-beta-Xylobiose; 4-O-beta-D-Xylopyranosyl-D-xylose, UNII-ID02R0EG7P, SCHEMBL119608, 1,4-.BETA.-XYLOBIOSE, SQNRKWHRVIAKLP-RSZZQXBVSA-N, 4-O-|_-D-Xylopyranosyl-D-xylose, HY-N2468, AKOS037515365, OX05190, 4-O-(b-D-Xylopyranosyl)-D-xylopyranose, 4-O-.BETA.-D-XYLOPYRANOSYL-D-XYLOSE, CS-0022738, D-XYLOSE, 4-O-.BETA.-D-XYLOPYRANOSYL-, Q8045417, 73C24821-1CDD-4AF0-AE84-2BC4C294ECAF, IVG
Theoretical properties:
molecular_formula: C10H18O9
molecular_weight: 282.24 g/mol
exact_mass: 282.09508215 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 6
heavy_atom_count: 19
topological_polar_surface_area: 157 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Xylobiose is a disaccharide of xylose monomers with a beta-1,4-bond between them.
Compound: Hexamidine
SMILES: O(c1ccc(C(=N)N)cc1)CCCCCCOc2ccc(C(=N)N)cc2
InChIKey: OQLKNTOKMBVBKV-UHFFFAOYSA-N
Synonyms: Hexamidine, 3811-75-4, Hexamidina, Hexamidinum, 4,4'-(1,6-Hexanediylbis(oxy))bis-benzenecarboximidamide, 3483C2H13H, CHEBI:87184, DTXSID60191524, Benzenecarboximidamide, 4,4'-(1,6-hexanediylbis(oxy))bis-, 1,6-di(para-amidinophenoxy)hexane, 4-{[6-(4-carbamimidoylphenoxy)hexyl]oxy}benzene-1-carboximidamide, 4-((6-(4-carbamimidoylphenoxy)hexyl)oxy)benzene-1-carboximidamide, 1,6-di-(4-amidinophenoxy)hexane, RefChem:786246, D08AC04, DTXCID00114015, R01AX07, R02AA18, S01AX08, S03AA05, 4-[6-(4-carbamimidoylphenoxy)hexoxy]benzenecarboximidamide, CHEMBL25105, 4,4'[1,6-HEXANEDIYLBIS(OXY)]BISBENZENECARBOXIMIDAMIDE, 4,4'-[hexane-1,6-diylbis(oxy)]dibenzenecarboximidamide, 4,4'-[hexane-1,6-diylbis(oxy)]di(benzene-1-carboximidamide), Hexamidinum [INN-Latin], Hexamidina [INN-Spanish], CHEMBL494852, Hexamidine [INN:BAN:DCF], UNII-3483C2H13H, HEXAMIDINE [MI], Hexamidine (INN/BAN), HEXAMIDINE [INN], 4-[6-(4-carbamimidoylphenoxy)hexoxy]benzamidine, HEXAMIDINE [WHO-DD], SCHEMBL144738, orb3028777, 1,6-Di(4-amidinophenoxy)hexane, BDBM50015234, EBC-26709, STL483397, 1,6-Di (4-amidinophenoxy)-n-hexane, DB03808, HY-136081, NS00010087, D07206, EN300-19767204, Q250360, 4-[6-(4-Carbamimidoyl-phenoxy)-hexyloxy]-benzamidine, 4,4''''[1,6-HEXANEDIYLBIS(OXY)]BISBENZENECARBOXIMIDAMIDE, 4-{6-[4-amino(imino)methylphenoxy]hexyloxy}phenyl-iminomethanamine, 4-{6-[4-ammino(imino)methylphenoxy]hexyloxy}phenyl-iminomethanammine
Theoretical properties:
molecular_formula: C20H26N4O2
molecular_weight: 354.4 g/mol
exact_mass: 354.20557608 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 11
heavy_atom_count: 26
topological_polar_surface_area: 118 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Hexamidine is a polyether that is the bis(4-guanidinophenyl) ether of hexane-1,6-diol. It has a role as an antimicrobial agent and an antiseptic drug. It is a member of guanidines, an aromatic ether and a polyether. It is functionally related to a hexane-1,6-diol.
chebi: A polyether that is the bis(4-guanidinophenyl) ether of hexane-1,6-diol.
chembl: HEXAMIDINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Hexamidine is an antiseptic and a disinfectant. Hexomedine is the trade name of a diisethionate solution (1/1.000) of hexamidine. Hexamidine is used primarily as its diisethionate salt, which is more water-soluble than the dihydrochloride. The dihydrochloride was first synthesized and patented as a trypanocide for May & Baker in 1939. Its amoebicidal properties emerged in the 1990s. The exact mechanism of its biocidal action is unknown, but presumed similar to quaternary ammonium compounds, involving binding to the negatively charged lipid membranes of pathogens. Hexamidine and its shorter congener, propamidine, are used as antiseptics and preservatives in pharmaceuticals and cosmetics. They are particularly used for the topical treatment of acanthamoebiasis (Acanthamoeba keratitis).
SMILES: O=C1NOCC1/N=C/c2ccc(/C=N/C3C(=O)NOC3)cc2
InChIKey: ODKYYBOHSVLGNU-IAGONARPSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: TERIZIDONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: Morinamide
SMILES: O=C(NCN1CCOCC1)c2nccnc2
InChIKey: GVTLAVKAVSKBKK-UHFFFAOYSA-N
Synonyms: Morinamide, Morphazinamide, Morfazinamide, Piazofolina, 952-54-5, 8CFL28PA3W, DTXSID4046159, DTXCID2026159, N-[(morpholin-4-yl)methyl]pyrazine-2-carboxamide, morinamid, N-((morpholin-4-yl)methyl)pyrazine-2-carboxamide, RefChem:159716, 213-460-4, Morinamida, N-(Morpholinomethyl)pyrazinecarboxamide, B 2310, N-(morpholin-4-ylmethyl)pyrazine-2-carboxamide, Pyrazinecarboxamide, N-(morpholinomethyl)-, Morphazinamid, Pyrazinecarboxamide, N-(4-morpholinylmethyl)-, Morinamide (INN), Morinamide hcl, NCGC00160453-01, Morfazinammide, Morinamidum, Piazolina, MORINAMIDE [INN], Morfazinammide [DCIT], Morfgazinamide, Morphazinamid [German], Piazolin, Morinamide [INN:DCF], Morinamidum [INN-Latin], Morinamida [INN-Spanish], CAS-952-54-5, SMR000685794, EINECS 213-460-4, UNII-8CFL28PA3W, BRN 1215979, B-2311, N-(morpholinomethyl)pyrazine-2-carboxamide, MORPHAZINAMIDE [MI], MORINAMIDE [MART.], MORINAMIDE [WHO-DD], Oprea1_458428, Oprea1_795153, MLS000881165, MLS000881213, SCHEMBL563960, CHEMBL1697759, SCHEMBL29464523, CHEBI:134914, HMS2964J12, Tox21_111823, STL487247, AKOS000808739, Tox21_111823_1, BRN1215979, DB13417, SDCCGMLS-0065558.P001, NCGC00160453-02, NS00042437, ST50037575, D07248, N-(4-Morpholinylmethyl)-2-pyrazinecarboxamide #, N-(morpholin-4-ylmethyl)pyrazin-2-ylcarboxamide, Q1179238
Theoretical properties:
molecular_formula: C10H14N4O2
molecular_weight: 222.24 g/mol
exact_mass: 222.11167570 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 16
topological_polar_surface_area: 67.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: 30.6 [ug/mL] (The mean of the results at pH 7.4)
Descriptions:
pubchem: Morinamide is a secondary carboxamide, a member of pyrazines and a member of morpholines.
chembl: MORINAMIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Morinamide (or morphazinamide, or morinamid) is a drug used in the treatment of tuberculosis. Although morphazinamide is metabolized to pyrazinamide within the body, the drug itself has intrinsic in vitro activity.
Compound: Hernandulcin
SMILES: O=C1C=C(CC[C@H]1[C@@](O)(CCC=C(C)C)C)C
InChIKey: HYQNKKAJVPMBDR-HIFRSBDPSA-N
Synonyms: Hernandulcin, 95602-94-1, (+)-Hernandulcin, (6S)-6-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one, 7V22TJL7NX, DTXSID30905099, 2-Cyclohexen-1-one, 6-(1-hydroxy-1,5-dimethyl-4-hexenyl)-3-methyl-, (S-(R*,R*))-, (6S)-6-((2S)-2-HYDROXY-6-METHYLHEPT-5-EN-2-YL)-3-METHYLCYCLOHEX-2-EN-1-ONE, RefChem:905463, DTXCID601334202, 6-(1,5-dimethyl-1-hydroxyhex-4-enyl)-3-methylcyclohex-2-enone, 2-Cyclohexen-1-one, 6-[(1S)-1-hydroxy-1,5-dimethyl-4-hexen-1-yl]-3-methyl-, (6S)-, UNII-7V22TJL7NX, (S-(R*,R*))-6-(1-Hydroxy-1,5-dimethyl-4-hexenyl)-3-methyl-2-cyclohexen-1-one, SCHEMBL110562, CHEBI:5678, EX-A6121, C09681, Q418686, (S)-6-((S)-2-Hydroxy-6-methylhept-5-en-2-yl)-3-methylcyclohex-2-en-1-one
Theoretical properties:
molecular_formula: C15H24O2
molecular_weight: 236.35 g/mol
exact_mass: 236.177630004 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 17
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Hernandulcin is a sesquiterpenoid.
wikipedia: Hernandulcin is an intensely sweet chemical compound gained from the chiefly Mexican and South American plant Lippia dulcis.
Compound: Indobufen
SMILES: O=C1N(c2ccc(C(C(=O)O)CC)cc2)Cc3c1cccc3
InChIKey: AYDXAULLCROVIT-UHFFFAOYSA-N
Synonyms: Indobufen, 63610-08-2, Ibustrin, Indobufene, Indobufenum, K-3920, DTXSID7057789, 2-(4-(1-Oxo-2-isoindolinyl)phenyl)butyric acid, 6T9949G4LZ, Benzeneacetic acid, 4-(1,3-dihydro-1-oxo-2H-isoindol-2-yl)-alpha-ethyl-, DTXCID8031578, K-2930, 1-Oxo-2-(p-((alpha-ethyl)carboxymethyl)phenyl)isoindoline, 2-[4-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)phenyl]butanoic acid, 4-(1,3-Dihydro-1-oxo-2H-isoindol-2-yl)-alpha-ethylbenzeneacetic acid, 2-(4-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)phenyl)butanoic acid, RefChem:148170, B01AC10, 4-(1,3-dihydro-1-oxo-2H-isoindol-2-yl) alpha-ethylbenzeneacetic acid, 264-364-4, Indobufen [INN], 2-(4-(1-oxoisoindolin-2-yl)phenyl)butanoic acid, 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid, MFCD00572250, Benzeneaceticacid, 4-(1,3-dihydro-1-oxo-2H-isoindol-2-yl)-a-ethyl-, Indobufen (INN), (2S)-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid, s5019, Benzeneacetic acid, 4-(1,3-dihydro-1-oxo-2H-isoindol-2-yl)-.alpha.-ethyl-, 2-[4-(1-oxoisoindolin-2-yl)phenyl]butanoic acid, K 3920, Indobufene [INN-French], Indobufenum [INN-Latin], (+/-)-2-[p-(1-oxo-2-isoindolinyl)phenyl]butyric acid, UNII-6T9949G4LZ, (+/-)-2-(P-(1-OXO-2-ISOINDOLINYL)PHENYL)BUTYRIC ACID, AYDXAULLCROVIT-UHFFFAOYSA-N, EINECS 264-364-4, Indobufen (Standard), (+/-)-Indobufen, Enamine_001568, INDOBUFEN [MI], INDOBUFEN [MART.], INDOBUFEN [WHO-DD], Oprea1_118499, SCHEMBL140517, orb1308195, (+-)-2-(4-(1-Oxo-2-isoindolinyl)phenyl)buttersaeure, CHEMBL1765292, SCHEMBL29546086, CHEBI:135239, (+-)-2-(4-(1,3-Dihydro-1-oxo-2-isoindolyl)buttersaeure, GLXC-03050, HMS1398H06, HMS5084M11, Tox21_113871, AC-672, EBC-07422, HY-18763R, MSK168229, 4-(1,3-Dihydro-1-oxo-2H-isoindol-2-yl)-alpha-ethyl-benzeneacetic acid, AKOS015917718, CCG-267421, DB12545, FI37690, KS-5220, SB66092, NCGC00253758-01, DA-64441, HY-18763, CAS-63610-08-2, CS-0014291, K3920, D07141, D70894, AG-690/08563001, EN300-18215281, Q3798322, BRD-A16296925-001-01-3, Z56804486, (+-)-2-(p-(1-Oxo-2-isoindolinyl)phenyl)butyric acid, 2-(4-(1-CARBOXYPROPYL)PHENYL)-1-ISOINDOLINONE, Butyric acid, 2-(p-(1-oxo-2-isoindolinyl)phenyl)-, (+-)-, 1-OXO-2-(P-((.ALPHA.-ETHYL)CARBOXYMETHYL)PHENYL)ISOINDOLINE, 2-[4-(1-Oxo-1,3-dihydro-2H-isoindol-2-yl)phenyl]butanoic acid, 4-(1,3-DIHYDRO-1-OXO-2H-ISOINDOL-2-YL)-.ALPHA.-ETHYLBENZENEACETIC ACID, Benzeneacetic acid, 4-(1,3-dihydro-1-oxo-2H-isoindol-2-yl)-alpha-ethyl-, (+-)-, BENZENEACETIC ACID, 4-(1,3-DIHYDRO-1-OXO-2H-ISOINDOL-2-YL)-.ALPHA.-ETHYL-, (+/-)-
Theoretical properties:
molecular_formula: C18H17NO3
molecular_weight: 295.3 g/mol
exact_mass: 295.12084340 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 22
topological_polar_surface_area: 57.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Indobufen is a member of isoindoles.
chembl: INDOBUFEN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Indobufen is a platelet aggregation inhibitor. It acts as a reversible cyclooxygenase inhibitor.
Compound: Ditazole
SMILES: o1c(nc(c1-c2ccccc2)-c3ccccc3)N(CCO)CCO
InChIKey: UUCMDZWCRNZCOY-UHFFFAOYSA-N
Synonyms: Ditazole, 18471-20-0, Ditazol, Ditazolo, Ditazolum, H2BQI5Z8FT, S-222, DTXSID3022954, Ethanol, 2,2'-((4,5-diphenyl-2-oxazolyl)imino)bis-, RefChem:135173, DTXCID102954, B01AC01, 2-((diphenyl-1,3-oxazol-2-yl)(2-hydroxyethyl)amino)ethan-1-ol, 242-353-5, Ditazole [INN], 2-[(4,5-diphenyl-1,3-oxazol-2-yl)-(2-hydroxyethyl)amino]ethanol, Ditazole (INN), APT 574; Ageroplas; Diethylphenazol, 2,2'-((4,5-Diphenyl-2-oxazolyl)imino)diethanol, Ditazol [INN-Spanish], Ditazolo [DCIT], Ditazolum [INN-Latin], UNII-H2BQI5Z8FT, EINECS 242-353-5, DITAZOL [MI], DITAZOLE [MART.], DITAZOLE [WHO-DD], 4,5-Diphenyl-2-bis(2-hydroxyethyl)-aminoxazol, Oprea1_290251, SCHEMBL25386, CHEMBL2104306, CHEBI:135383, UUCMDZWCRNZCOY-UHFFFAOYSA-N, DB08994, NS00052215, D07138, Q754622, 2,2'-(4,5-Diphenyloxazol-2-ylazanediyl)diethanol, 2,2'-[(4,5-diphenyl-1,3-oxazol-2-yl)imino]diethanol, 2,2'-[(4,5-Diphenyl-1,3-oxazol-2-yl)azanediyl]di(ethan-1-ol)
Theoretical properties:
molecular_formula: C19H20N2O3
molecular_weight: 324.4 g/mol
exact_mass: 324.14739250 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 7
heavy_atom_count: 24
topological_polar_surface_area: 69.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Ditazole is a member of 1,3-oxazoles.
chembl: DITAZOLE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Ditazole is a non-steroidal anti-inflammatory agent with analgesic and antipyretic activity similar to phenylbutazone. It is also a platelet aggregation inhibitor which is marketed in Spain and Portugal under the trade name Ageroplas.
Compound: EINECS 213-042-1
SMILES: O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIKey: CCAKQXWHJIKAST-UHFFFAOYSA-N
Synonyms: EINECS 213-042-1, Ethane, 1,1,1,2,2,2-hexanitro-, RefChem:591635, Hexanitroethane, 918-37-6, ETHANE, HEXANITRO-, 1,1,1,2,2,2-hexanitroethane, Hexanitroethane [Forbidden], SCHEMBL3130574, DTXSID2061278, CCAKQXWHJIKAST-UHFFFAOYSA-N, NS00042454, Q411442
Theoretical properties:
molecular_formula: C2N6O12
molecular_weight: 300.06 g/mol
exact_mass: 299.95741946 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 12
rotatable_bond_count: 1
heavy_atom_count: 20
topological_polar_surface_area: 275 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions: