JAZL/ChemGist-CHON huggingface dataset:
Compound: capsinolol
SMILES: O=C(NCc1cc(OC)c(OCC(O)CNC(C)C)cc1)CCCCCCCC
InChIKey: REOKPCLNKKXKDT-UHFFFAOYSA-N
Synonyms: capsinolol, DTXSID401031593, RefChem:917995, DTXCID101516611, N-(4-(2-hydroxy-(3-isopropylamino)propoxy)-3-methoxybenzyl)nonanamide, CHEMBL366352, SCHEMBL29769891, Q16955814, N-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxyphenyl]methyl]nonanamide
Theoretical properties:
molecular_formula: C23H40N2O4
molecular_weight: 408.6 g/mol
exact_mass: 408.29880776 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 16
heavy_atom_count: 29
topological_polar_surface_area: 79.8 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: Capsinolol is a beta blocker derived from nonivamide.  It is the first beta blocker with an associated calcitonin gene-related peptide releasing activity in the heart.
Compound: Carpindolol
SMILES: O=C(OC(C)C)c1[nH]c2cccc(c2c1)OCC(O)CNC(C)(C)C
InChIKey: SJYFDORQYYEJLB-UHFFFAOYSA-N
Synonyms: Carpindolol, 39731-05-0, W8F97XP38W, carpindololum, RefChem:1055850, 1-Methylethyl 4-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-1H-indole-2-carboxylate, SDZ 21009, Carpindolol [INN], propan-2-yl 4-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-indole-2-carboxylate, Isopropyl 4-(3-(tert-butylamino)-2-hydroxypropoxy)-1H-indole-2-carboxylate, 4-[3-[(1,1-DIMETHYLETHYL)AMINO]-2-HYDROXYPROPOXY]-1H-INDOLE-2-CARBOXYLIC ACID, 1-METHYLETHYL ESTER, DTXSID3049041, SDZ21009; Sandoz21-009, DTXCID4028967, 4-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]-1H-indole-2-carboxylicacid,1-methylethylester, CAS-39731-05-0, UNII-W8F97XP38W, NCGC00025200-01, LM 21009, orb1704073, SCHEMBL1254593, CHEMBL1742440, SCHEMBL29766908, CHEBI:91550, HMS3268A13, HMS3412H09, HMS3676H09, Tox21_113583, MFCD00869100, AKOS024456644, Tox21_113583_1, NCGC00025200-02, DA-57757, MS-33308, HY-103199, CS-0025291, NS00125326, SR-01000597604, SR-01000597604-1, BRD-A15530910-001-01-3, BRD-A15530910-001-02-1, Q16852424, Isopropyl4-(3-(tert-butylamino)-2-hydroxypropoxy)-1H-indole-2-carboxylate, Isopropyl (+-)-4-(3-(tert-butylamino)-2-hydroxypropoxy)indole-2-carboxylate, Isopropyl (+-)-4-(3-(tert-butylamino)-2-hydroxypropoxy)indole-2-carboxylate., ISOPROPYL (+/-)-4-(3-(TERT-BUTYLAMINO)-2-HYDROXYPROPOXY)INDOLE-2-CARBOXYLATE, 4-[3-[(1,1-Dimethylethyl)amino]-2-hydroxypropoxy]-1H-indole-2-carboxylic acid,1-methylethyl ester
Theoretical properties:
molecular_formula: C19H28N2O4
molecular_weight: 348.4 g/mol
exact_mass: 348.20490738 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 9
heavy_atom_count: 25
topological_polar_surface_area: 83.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 4-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-indole-2-carboxylic acid propan-2-yl ester is an isopropyl ester and an indolyl carboxylate ester.
chembl: CARPINDOLOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Carpindolol is a beta blocker. It also has activity at serotonin receptors, and is unusual in that it acts as an antagonist at the 5-HT1B receptor, but is an agonist at the closely related 5-HT1D receptor.
SMILES: O=C(OC)/C=C/c1c(OCC(O)CNC(C)C)cccc1
InChIKey: LWRSDAUWAOJRPA-CMDGGOBGSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: CINAMOLOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: Dalbraminol
SMILES: O(c1ccccc1)CC(O)CNCCNc2c(nn(c2C)C)C
InChIKey: CRKZWPJRHFAGCJ-UHFFFAOYSA-N
Synonyms: Dalbraminol, 81528-80-5, Dalbraminol [INN], 7GDN12Q42M, UNII-7GDN12Q42M, 1-phenoxy-3-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethylamino]propan-2-ol, orb1740834, SCHEMBL1255297, CHEMBL2106134, DTXSID50868617, NS00120799, Q16953969, (+-)-1-Phenoxy-3-((2-((1,3,5-trimethylpyrazol-4-yl)amino)ethyl)amino)-2-propanol, (- )-1-Phenoxy-3-((2-((1,3,5-trimethylpyrazol-4-yl)amino)ethyl)amino)-2-propanol., 1-Phenoxy-3-((2-((1,3,5-trimethylpyrazol-4-yl)amino)ethyl)amino)-2-propanol, 1-Phenoxy-3-({2-[(1,3,5-trimethyl-1H-pyrazol-4-yl)amino]ethyl}amino)propan-2-ol, (+/-)-1-PHENOXY-3-((2-((1,3,5-TRIMETHYLPYRAZOL-4-YL)AMINO)ETHYL)AMINO)-2-PROPANOL
Theoretical properties:
molecular_formula: C17H26N4O2
molecular_weight: 318.4 g/mol
exact_mass: 318.20557608 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 9
heavy_atom_count: 23
topological_polar_surface_area: 71.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: DALBRAMINOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Dalbraminol is a beta blocker.
Compound: Draquinolol
SMILES: O=c1n(c(-c2ccc(OCC(O)CNC(C)(C)C)cc2)cc3c1cc(OC)cc3)C
InChIKey: MZELTXWHFDTAOO-UHFFFAOYSA-N
Synonyms: Draquinolol, 67793-71-9, Draquinolol [INN], Draquinololum, Draquinololum [Latin], UNII-K3B3L3Q0GV, K3B3L3Q0GV, H-I-42BS, DRAQUINOLOL [MART.], 3-(p-(3-(tert-Butylamino)-2-hydroxypropoxy)phenyl)-7-methoxy-2-methylisocarbostyril, Draquinololum (Latin), DRAQUINOLOL (MART.), 1(2H)-ISOQUINOLINONE, 3-(4-(3-((1,1-DIMETHYLETHYL)AMINO)-2-HYDROXYPROPOXY)PHENYL)-7-METHOXY-2-METHYL-, RefChem:135779, HI-42, 3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-7-methoxy-2-methylisoquinolin-1-one, H-I 42BS; HI 42, SCHEMBL1255838, CHEMBL1742429, SCHEMBL30172631, DTXSID301024412, HI 42, 3-[4-[3-(butylamino)-2-hydroxypropoxy]phenyl]-7-methoxy-2-methylisoquinolin-1-one, DA-20738, Q16962734, 3-(4-(2-hydroxy-3-((1,1-dimethylethyl)amino)propoxy)phenyl)-7-methoxy-2-methyl-1(2H)-isoquinolinone
Theoretical properties:
molecular_formula: C24H30N2O4
molecular_weight: 410.5 g/mol
exact_mass: 410.22055744 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 8
heavy_atom_count: 30
topological_polar_surface_area: 71 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: DRAQUINOLOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Draquinolol is a beta blocker with selectivity for the β1 receptor.
Compound: Ecastolol
SMILES: O=C(Nc1cc(c(OCC(O)CNCCc2cc(OC)c(OC)cc2)cc1)-c3oncc3)CCC
InChIKey: CGUIWXDBHIFQJV-UHFFFAOYSA-N
Synonyms: Ecastolol, 77695-52-4, Ecastolol [INN], N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-3-(1,2-oxazol-5-yl)phenyl]butanamide, EEB95DS30P, UNII-EEB95DS30P, orb1709802, SCHEMBL1255313, CHEMBL1742472, SCHEMBL31461078, DTXSID10998909, CDA69552, AKOS040733063, CS-6726, (+-)-4'-(3-((3,4-Dimethoxyphenethyl)amino)-2-hydroxypropoxy)-3'-(5-isoxazolyl)butyranilide, DA-72993, TS-07797, HY-101691, NS00120675, T11148, Q16966697, (+/-)-4'-(3-((3,4-DIMETHOXYPHENETHYL)AMINO)-2-HYDROXYPROPOXY)-3'-(5-ISOXAZOLYL)BUTYRANILIDE, (- )-4'-(3-((3,4-Dimethoxy-phenethyl)amino)-2-hydroxypropoxy)-3'-(5-isoxazolyl)butyranilide., N-[4-(3-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-2-hydroxypropoxy)-3-(1,2-oxazol-5-yl)phenyl]butanimidic acid
Theoretical properties:
molecular_formula: C26H33N3O6
molecular_weight: 483.6 g/mol
exact_mass: 483.23693578 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 14
heavy_atom_count: 35
topological_polar_surface_area: 115 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ECASTOLOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Ecastolol is a beta blocker.
Compound: Eugenodilol
SMILES: O(c1c(OC)cc(CC=C)cc1)CC(O)CNCCOc2c(OC)cccc2
InChIKey: NWFVEPJYORHHOG-UHFFFAOYSA-N
Synonyms: Eugenodilol, DTXSID801031595, RefChem:921350, DTXCID801516612, SCHEMBL29468615, L018966, Q17081032, 1-[2-(2-methoxyphenoxy)ethylamino]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol
Theoretical properties:
molecular_formula: C22H29NO5
molecular_weight: 387.5 g/mol
exact_mass: 387.20457303 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 13
heavy_atom_count: 28
topological_polar_surface_area: 69.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Eugenodilol is an alpha-1 blocker and beta blocker with weak β2-adrenergic receptor agonist activity derived from eugenol.
Compound: 8-Hydroxycarteolol
SMILES: O=C1Nc2c(O)ccc(c2CC1)OCC(O)CNC(C)(C)C
InChIKey: TVZJLAKRXHGVOK-UHFFFAOYSA-N
Synonyms: 8-Hydroxycarteolol, 59826-22-1, RefChem:107160, 5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one, HYDROXYCARTEOLOL, SCHEMBL11379793, SCHEMBL31461066, DTXSID50975219, CHEBI:192312, TVZJLAKRXHGVOK-UHFFFAOYSA-N, Q17081423, 5-[3-(tert-Butylamino)-2-hydroxypropoxy]-3,4-dihydroquinoline-2,8-diol, 8-hydroxy-5-(3-t-butylamino-2-hydroxypropoxy)-3,4-dihydrocarbostyril, 2(1H)-Quinolinone, 5-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-3,4-dihydro-8-hydroxy-
Theoretical properties:
molecular_formula: C16H24N2O4
molecular_weight: 308.37 g/mol
exact_mass: 308.17360725 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 6
heavy_atom_count: 22
topological_polar_surface_area: 90.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 8-Hydroxycarteolol is a member of quinolines.
wikipedia: Hydroxycarteolol is a beta blocker and metabolite of carteolol.
Compound: Idropranolol
SMILES: O(c1c2c(ccc1)CCC=C2)CC(O)CNC(C)C
InChIKey: JKLYFQUDQSQWRB-UHFFFAOYSA-N
Synonyms: Idropranolol, Idropranololum, 27581-02-8, Idropranolol [INN:DCF], UNII-5U6118QYHK, 5U6118QYHK, IDROPRANOLOL [INN], 1-((5,6-Dihydro-1-naphthyl)oxy)-3-(isopropylamino)-2-propanol, RefChem:147712, 1-(5,6-dihydronaphthalen-1-yloxy)-3-(propan-2-ylamino)propan-2-ol, SCHEMBL1255318, CHEMBL1742463, DTXSID90865382, NS00122549, Q17081498, 1-[(5,6-Dihydronaphthalen-1-yl)oxy]-3-[(propan-2-yl)amino]propan-2-ol
Theoretical properties:
molecular_formula: C16H23NO2
molecular_weight: 261.36 g/mol
exact_mass: 261.172878976 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 19
topological_polar_surface_area: 41.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: IDROPRANOLOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Propranolol is a medication of the beta blocker class. It is used to treat high blood pressure, some types of irregular heart rate, thyrotoxicosis, capillary hemangiomas, akathisia, performance anxiety, and essential tremors, as well as to prevent migraine headaches, and to prevent further heart problems in those with angina or previous heart attacks. It can be taken orally, rectally, or by intravenous injection. The formulation that is taken orally comes in short-acting and long-acting versions. Propranolol appears in the blood after 30 minutes and has a maximum effect between 60 and 90 minutes when taken orally.
Common side effects include nausea, abdominal pain, and constipation. It may worsen the symptoms of asthma. Propranolol may cause harmful effects for the fetus if taken during pregnancy; however, its use during breastfeeding is generally considered to be safe. It is a non-selective beta blocker which works by blocking β-adrenergic receptors.
Propranolol was patented in 1962 and approved for medical use in 1964. It is on the World Health Organization's List of Essential Medicines. Propranolol is available as a generic medication. In 2023, it was the 69th most commonly prescribed medication in the United States, with more than 9 million prescriptions.
Compound: SCHEMBL1254747
SMILES: O=c1c2c(oc(c1)C)c(OCC(O)CNC(C)C)c3OCCc3c2O
InChIKey: YSMZUAMUQKMUAL-UHFFFAOYSA-N
Synonyms: SCHEMBL1254747
Theoretical properties:
molecular_formula: C18H23NO6
molecular_weight: 349.4 g/mol
exact_mass: 349.15253745 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 6
heavy_atom_count: 25
topological_polar_surface_area: 97.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: EMA400
SMILES: O=C(O)C1N(C(=O)C(c2ccccc2)c3ccccc3)Cc4ccc(c(c4C1)OCc5ccccc5)OC
InChIKey: GHBCIXGRCZIPNQ-UHFFFAOYSA-N
Synonyms: EMA400, 152362-51-1, rac-Olodanrigan, 2-(2,2-diphenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic Acid, CHEMBL155836, orb507478, SCHEMBL244657, EMA400?, CGA36251, EX-A2957, BDBM50514582, SB17387, 5-Benzyloxy-2-diphenylacetyl-6-methoxy-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid, AC-35553, HY-19202, CS-0014944, L009862, EMA400; EMA 400; EMA-400; PD-126055; PD126055; PD 126055,152362-51-1
Theoretical properties:
molecular_formula: C32H29NO5
molecular_weight: 507.6 g/mol
exact_mass: 507.20457303 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 8
heavy_atom_count: 38
topological_polar_surface_area: 76.1 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.
Compound: 3-Methylmethcathinone
SMILES: O=C(c1cc(ccc1)C)C(NC)C
InChIKey: QDNXSIYWHYGMCD-UHFFFAOYSA-N
Synonyms: 3-Methylmethcathinone, 3-Mmc, 2-(methylamino)-1-(3-methylphenyl)-1-Propanone, 2-(methylamino)-1-(3-methylphenyl)propan-1-one, 73Q9QTO1N4, 1-Propanone, 2-(methylamino)-1-(3-methylphenyl)-, DEA NO. 1259, DTXSID401043421, 3-MMC compound, RefChem:94930, DTXCID60908634, 824-776-2, 1246816-62-5, UNII-73Q9QTO1N4, 3-Methyl Methcathinone Hydrochloride, 3-methylmethcathinone (3-MMC), SCHEMBL20472228, SCHEMBL31498055, QDNXSIYWHYGMCD-UHFFFAOYSA-N, WZB81662, 1246911-86-3, PD048123, DS-016274, NS00017585, 2-Methylamino-1-(3-methylphenyl)propan-1-one, C22828, Q27266198, 2-(Methylamino)-1-(3-methylphenyl)-1-propanone hydrochloride (1:1)
Theoretical properties:
molecular_formula: C11H15NO
molecular_weight: 177.24 g/mol
exact_mass: 177.115364102 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 13
topological_polar_surface_area: 29.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 3-Methylmethcathinone (3-MMC), also known as metaphedrone, is a designer drug from the substituted cathinone family. 3-MMC is a monoamine transporter substrate (a substance acted upon by monoamine transporters in the brain) that potently releases and inhibits the reuptake of dopamine and norepinephrine, as well as displaying moderate serotonin releasing activity.
3-Methylmethcathinone is a structural isomer of mephedrone (4-methylmethcathinone), and as such is illegal via blanket bans in many countries that have banned mephedrone. However, 3-MMC has still appeared on the recreational drug market as an alternative to mephedrone, and was first identified being sold in Sweden in 2012. Unlike some other synthetic cathinones, 3-MMC has been evaluated in at least one large mammal study.
Compound: Taxamairin A
SMILES: O=c1c2c(c(O)c(OC)c(c2)C(C)C)cc3c(c1)C(C(=O)C=C3)(C)C
InChIKey: LKWPNJGNAHHUDE-UHFFFAOYSA-N
Synonyms: Taxamairin A, Taxamairin-A, 110300-76-0, UD9474U6RM, DTXSID40149205, 1H-Dibenzo(a,d)cycloheptene-2,10-dione, 6-hydroxy-7-methoxy-1,1-dimethyl-8-(1-methylethyl)-, 15-hydroxy-14-methoxy-7,7-dimethyl-13-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),2,4,8,11,13-hexaene-6,10-dione, 15-hydroxy-14-methoxy-7,7-dimethyl-13-propan-2-yltricyclo(9.4.0.03,8)pentadeca-1(15),2,4,8,11,13-hexaene-6,10-dione, RefChem:187559, DTXCID3071696, UNII-UD9474U6RM, SCHEMBL29378942, SCHEMBL30726721, NS00123194, Q17037147, 6-Hydroxy-7-methoxy-1,1-dimethyl-8-(propan-2-yl)-1H-dibenzo[a,d][7]annulene-2,10-dione, 1H-Dibenzo(a,d)cycloheptene-2,10-dione, 6-hydroxy-7-methyoxy-1,1-dimethyl-8-(1-methylethyl)-, 6-HYDROXY-7-METHOXY-1,1-DIMETHYL-8-(1-METHYLETHYL)-1H-DIBENZO(A,D)CYCLOHEPTENE-2,10-DIONE
Theoretical properties:
molecular_formula: C21H22O4
molecular_weight: 338.4 g/mol
exact_mass: 338.15180918 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 25
topological_polar_surface_area: 63.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Taxamairin A is a non-taxane isolate of Taxus yunnanensis.
Compound: heptatriacontanoic acid
SMILES: O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIKey: DEQQJCLFURALOA-UHFFFAOYSA-N
Synonyms: heptatriacontanoic acid, 38232-07-4, C37:0, SCHEMBL1471133, CHEMBL3103071, DTXSID10415222, CHEBI:165442, LMFA01010037, FA 37:0, Q17143538
Theoretical properties:
molecular_formula: C37H74O2
molecular_weight: 551.0 g/mol
exact_mass: 550.56888160 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 35
heavy_atom_count: 39
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Heptatriacontanoic acid is a very long-chain fatty acid.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Heptatriacontanoic acid, or heptatriacontylic acid, is a 37-carbon saturated fatty acid.
SMILES: O=C(N[C@H]([C@H](O)/C=C/CCCCCCCCCCCCC)CO[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@@H]([C@H]2O)O[C@H]3O[C@@H]([C@H](O)[C@@H]([C@H]3O)O)CO)CO)[C@@H]([C@H]1O)O)CO)C
InChIKey: DXXSRTXAOPBLSG-HQKKTFEGSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: 4-Hydroxybenzoic acid glucoside
SMILES: O=C(O)c1ccc(OC2OC(C(O)C(C2O)O)CO)cc1
InChIKey: XSSDYIMYZONMBL-UHFFFAOYSA-N
Synonyms: 4-Hydroxybenzoic acid glucoside, RefChem:1070818, 4-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybenzoic acid, NCGC00385891-01
Theoretical properties:
molecular_formula: C13H16O8
molecular_weight: 300.26 g/mol
exact_mass: 300.08451746 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 4
heavy_atom_count: 21
topological_polar_surface_area: 137 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A benzoate resulting from the removal of a proton from the carboxylic acid group of 4-(β-<small>D</small>-glucosyloxy)benzoic acid.
wikipedia: 4-Hydroxybenzoic acid, also known as p-hydroxybenzoic acid (PHBA), is a monohydroxybenzoic acid, a phenolic derivative of benzoic acid. It is a white crystalline solid that is slightly soluble in water and chloroform but more soluble in polar organic solvents such as alcohols and acetone. 4-Hydroxybenzoic acid is primarily known as the basis for the preparation of its esters, known as parabens, which are used as preservatives in cosmetics and some ophthalmic solutions.  It is isomeric with 2-hydroxybenzoic acid, known as salicylic acid, a precursor to aspirin, and with 3-hydroxybenzoic acid.
Compound: N,N-DIMETHYLETHYLAMINE
SMILES: N(CC)(C)C
InChIKey: DAZXVJBJRMWXJP-UHFFFAOYSA-N
Synonyms: N,N-DIMETHYLETHYLAMINE, 598-56-1, N,N-Dimethylethanamine, Dimethylethylamine, N-Ethyldimethylamine, Ethyldimethylamine, Ethanamine, N,N-dimethyl-, Ethylamine, N,N-dimethyl-, Methanamine, N-ethyl-N-methyl-, 9N5384XVEM, DTXSID4027232, 1,3-dimethylethylamine, RefChem:6048, DTXCID807232, 209-940-8, MFCD00009039, n,n-dimethylaminoethane, 84649-84-3, HSDB 5712, EINECS 209-940-8, N,N-dimethyl-N-ethylamine, UNII-9N5384XVEM, AI3-52225, dimethylaminoethane, dimethylethyl amine, N,N-Dimethylaminoethane; N,N-Dimethylethylamine; N-Ethyldimethylamine; N,N-Dimethylethanamine; DMEA; N-Ethyl-N-methylmethanamine, dimethyl-ethyl-amine, EtNMe2, N,-imethylethylamine, NEtMe2, NMe2Et, ethane, dimethylamino-, N,N-dimethyl-ethanamine, N,N-dimethylethanaminium, n,n-dimethyl ethyl amine, EC 209-940-8, SCHEMBL2919, SCHEMBL8671, Clavulanic acid Impurity 18, SCHEMBL16338, SCHEMBL151530, SCHEMBL293355, SCHEMBL352062, SCHEMBL530413, N,N-Dimethylethylamine, 99%, CHEMBL609099, GTPL5523, SCHEMBL1936295, SCHEMBL4664488, SCHEMBL8910049, SCHEMBL8910054, SCHEMBL9596235, C2H5N(CH3)2, N,N-Dimethylethylamine, >=99%, N,N-DIMETHYLETHYLAMINE [HSDB], AKOS015903236, D1538, NS00003963, F099918, InChI=1/C4H11N/c1-4-5(2)3/h4H2,1-3H, Q16954761, F0001-1571
Theoretical properties:
molecular_formula: C4H11N
molecular_weight: 73.14 g/mol
exact_mass: 73.089149355 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 5
topological_polar_surface_area: 3.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Liquid
color: Liquid
boiling_point: 36.5 °C
melting_point: -140 °C
density: 0.675 at 20 °C/4 °C
flash_point: 10 °F
vapor_pressure: 352.0 [mmHg]
Descriptions:
wikipedia: N,N-Dimethylethylamine (DMEA), sometimes referred to as dimethylethylamine, is an organic compound with formula (CH3)2NC2H5. It is an industrial chemical that is mainly used in foundries as a catalyst for epoxy resins and polyurethane as well as sand core production.  Dimethylethylamine is a malodorous, volatile liquid at room temperature that is excreted at greater concentrations with larger dietary intake of trimethylamine.
SMILES: O=c1nc(N)ccn1C2OC(N=[N+]=[N-])(COC(=O)C(C)C)C(C2OC(=O)C(C)C)OC(=O)C(C)C
InChIKey: VKXWOLCNTHXCLF-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C21H30N6O8
molecular_weight: 494.5 g/mol
exact_mass: 494.21251194 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 12
heavy_atom_count: 35
topological_polar_surface_area: 161 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Strictinin
SMILES: O=C1O[C@H]2[C@H](O)[C@@H](O)[C@H](OC(=O)c3cc(O)c(O)c(c3)O)O[C@@H]2COC(c4c(-c5c1cc(O)c(c5O)O)c(O)c(O)c(O)c4)=O
InChIKey: FYIJLTSMNXUNLT-CXQFPWCTSA-N
Synonyms: Strictinin, 517-46-4, [(10S,11R,12R,13S,15R)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] 3,4,5-trihydroxybenzoate, DTXSID30965971, ((10S,11R,12R,13S,15R)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo(17.4.0.02,7.010,15)tricosa-1(23),2,4,6,19,21-hexaen-13-yl) 3,4,5-trihydroxybenzoate, RefChem:186021, DTXCID301393625, (11ar,13s,14r,15r,15as)-2,3,4,5,6,7,14,15-octahydroxy-9,17-dioxo-9,11,11a,13,14,15,15a,17-octahydrodibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundecin-13-yl 3,4,5-trihydroxybenzoate, CHEMBL504212, SCHEMBL26093001, SCHEMBL29369362, BDBM50565810, Glucopyranose, cyclic 4,6-(4,4',5,5',6,6'-hexahydroxydiphenate) 1-gallate, beta-D-, DA-78061, HY-135319, CS-0111361, G89176, Q17119299, .beta.-D-Glucopyranose, cyclic 4,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate)-1-(3,4,5-trihydroxybenzoate), stereoisomer, beta-D-Glucopyranose, cyclic 4,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), stereooisomer
Theoretical properties:
molecular_formula: C27H22O18
molecular_weight: 634.5 g/mol
exact_mass: 634.08061385 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 11
hydrogen_bond_acceptor_count: 18
rotatable_bond_count: 3
heavy_atom_count: 45
topological_polar_surface_area: 311 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: STRICTININ is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Strictinin is a bioactive chemical of the ellagitannin family of hydrolyzable tannins. This compound shows activity against influenza virus.