JAZL/ChemGist-CHON huggingface dataset:
Compound: oxypertine
SMILES: O(c1c(OC)cc2c(CCN3CCN(c4ccccc4)CC3)c([nH]c2c1)C)C
InChIKey: XCWPUUGSGHNIDZ-UHFFFAOYSA-N
Synonyms: oxypertine, 153-87-7, Forit, Oxipertina, Oxypertinum, 5,6-dimethoxy-2-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole, WIN-18501-2, 5JGL4G25R7, WIN 18,501-2, DTXSID20165185, 1H-Indole, 5,6-dimethoxy-2-methyl-3-(2-(4-phenyl-1-piperazinyl)ethyl)-, WIN-185012, 5,6-Dimethoxy-2-methyl-3-(2-(4-phenyl-1-piperazinyl)ethyl)indole, 5,6-Dimethoxy-2-methyl-3-[2-(4-phenyl-1-piperazinyl)ethyl]indole, 5,6-dimethoxy-2-methyl-3-(2-(4-phenylpiperazin-1-yl)ethyl)-1H-indole, 1H-Indole, 5,6-dimethoxy-2-methyl-3-[2-(4-phenyl-1-piperazinyl)ethyl]-, RefChem:857849, DTXCID8087676, N05AE01, 205-818-3, Equipertine, Opertil, WIN 18501-2, Oxipertine, 5,6-Dimethoxy-2-methyl-3-[2-(4-phenyl-1-piperazinyl)ethyl]-1H-indole, Oxipertinum, Oxypertin, Opertil hydrochloride, Oxypertinum [INN-Latin], Oxipertina [INN-Spanish], NSC169107, Oxypertine [USAN:INN:BAN:JAN], NCGC00183866-01, EINECS 205-818-3, DO 180, BRN 0899339, UNII-5JGL4G25R7, Forit (TN), Equipertinehydrochloride, Integrinmonohydrochloride, OXYPERTINE [MI], OXYPERTINE [INN], OXYPERTINE [JAN], OXYPERTINE [USAN], OXYPERTINE [MART.], SCHEMBL1515, OXYPERTINE [WHO-DD], 5-23-03-00112 (Beilstein Handbook Reference), Oxypertine (JAN/USAN/INN), orb1699731, CHEMBL2107011, SCHEMBL31153315, CHEBI:31952, AAA15387, AKOS040749106, INDOLE, 5,6-DIMETHOXY-2-METHYL-3-(2-(4-PHENYL-1-PIPERAZINYL)ETHYL)-, DB13403, DA-56520, HY-119677, CS-0077804, NS00008962, D01219, Q7116102, 5,6-Dimethoxy-2-methyl-3-[2-(4-phenyl-1-piperazinyl)ethyl]-1H-indole #
Theoretical properties:
molecular_formula: C23H29N3O2
molecular_weight: 379.5 g/mol
exact_mass: 379.22597718 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 28
topological_polar_surface_area: 40.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Oxypertine is an organic molecular entity.
chembl: OXYPERTINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Oxypertine, sold under the brand name Oxypertine among others, is an antipsychotic medication of the pertine group which was previously used in the treatment of schizophrenia but is no longer marketed. It was also evaluated for the treatment of anxiety.
Compound: epirizole
SMILES: O(c1nc(nc(c1)C)-n2nc(C)cc2OC)C
InChIKey: RHAXSHUQNIEUEY-UHFFFAOYSA-N
Synonyms: epirizole, Mepirizole, 18694-40-1, Mebron, Methopyrimazole, 4-Methoxy-2-(5-methoxy-3-methyl-1H-pyrazol-1-yl)-6-methylpyrimidine, DA-398, 4-Methoxy-2-(5-methoxy-3-methylpyrazol-1-yl)-6-methylpyrimidine, 3B46O2FH8I, DTXSID4045422, Pyrimidine, 4-methoxy-2-(5-methoxy-3-methyl-1H-pyrazol-1-yl)-6-methyl-, DTXCID2025422, RefChem:590943, 242-507-1, Mepirizol, Epirizolum [INN-Latin], Epirizol, MLS000028844, 1-(4-Methoxy-6-methyl-2-pyrimidinyl)-3-methyl-5-methoxypyrazole, 2-(3-Methoxy-5-methylpyrazol-2-yl)-4-methoxy-6-methylpyrimidine, 2-(3-Methyl-5-methoxy-1-pyrazolyl)-4-methoxy-6-methylpyrimidine, Pyrimidine,4-methoxy-2-(5-methoxy-3-methyl-1H-pyrazol-1-yl)-6-methyl-, NCGC00016737-01, SMR000058715, 4-Methoxy-2-(5-methoxy-3-methylpyrazol-1-yl)-6-methylpyrimidin, CAS-18694-40-1, Mepirizol [German], Epirizolum, Epirizol [INN-Spanish], Epirizole [USAN:INN:JAN], EINECS 242-507-1, BRN 0751084, UNII-3B46O2FH8I, Prestwick_201, Mebron (TN), EPIRIZOLE [INN], EPIRIZOLE [JAN], Opera_ID_598, EPIRIZOLE [MI], EPIRIZOLE [USAN], Prestwick0_000032, Prestwick1_000032, Prestwick2_000032, Prestwick3_000032, EPIRIZOLE [MART.], 4-Methoxy-2-(5-methoxy-3-methylpyrazol-1-yl)-6-methylpyrimidin [German], Epirizole (JP17/USAN), EPIRIZOLE [WHO-DD], SCHEMBL23765, BSPBio_000123, 5-25-18-00012 (Beilstein Handbook Reference), MLS001148256, MLS001424179, SPBio_002044, Mepirizole, analytical standard, BPBio1_000137, orb1706033, CHEMBL1411693, CHEBI:31545, HMS1568G05, HMS2052A07, HMS2095G05, HMS2232E23, HMS3370D19, HMS3394A07, HMS3712G05, Tox21_110584, MFCD00057351, Pyrimidine, 4-methoxy-2-(5-methoxy-3-methylpyrazol-1-yl)-6-methyl-, AKOS016000700, Tox21_110584_1, CCG-101087, DB08991, NC00337, NCGC00016737-02, NCGC00016737-04, TS-08065, HY-103595, CS-0022015, MLS000028844-02, NS00026110, ST51015065, D01394, G76483, SR-01000721915, Q5383219, SR-01000721915-3, BRD-K39339537-001-03-8, BRD-K39339537-001-21-0, 4-methoxy-2-(5-methoxy-3-methyl-pyrazol-1-yl)-6-methyl-pyrimidine, 5-methoxy-1-(6-methoxy-4-methylpyrimidin-2-yl)-3-methylpyrazole, 2-(3-METHYL-5-METHOXY-1-PYRAZOLYL)-4-METHOXY-6-METHYL-PYRIMIDINE
Theoretical properties:
molecular_formula: C11H14N4O2
molecular_weight: 234.25 g/mol
exact_mass: 234.11167570 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 17
topological_polar_surface_area: 62.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 90-92
solubility: >35.1 [ug/mL] (The mean of the results at pH 7.4)
Descriptions:
pubchem: Epirizole is an aromatic ether.
chembl: EPIRIZOLE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Epirizole (INN) is a nonsteroidal anti-inflammatory drug.
Compound: DTXSID60860400
SMILES: O=C(Oc1ccc(CCC(=O)O)cc1)C2CCC(CN)CC2
InChIKey: FHRSHSOEWXUORL-UHFFFAOYSA-N
Synonyms: DTXSID60860400, 3-(4-((4-(Aminomethyl)cyclohexane-1-carbonyl)oxy)phenyl)propanoic acid, 3-(4-{[4-(Aminomethyl)cyclohexane-1-carbonyl]oxy}phenyl)propanoic acid, RefChem:1066754, DTXCID70197133, Cetraxate, 34675-84-8, Cetraxate [INN], Cetraxato, 5VPA8CPF0N, 3-[4-[4-(aminomethyl)cyclohexanecarbonyl]oxyphenyl]propanoic acid, p-hydroxyhydrocinnamic acid trans-(4-aminomethyl)cyclohexanecarboxylate, 3-(4-((trans-4-(Aminomethyl)cyclohexanecarbonyl)oxy)phenyl)propanoic acid, trans-4-(((4-(Aminomethyl)cyclohexyl)carbonyl)oxy)benzenepropanoic acid, Cetraxate (INN), Benzenepropanoic acid, 4-(((4-(aminomethyl)cyclohexyl)carbonyl)oxy)-, trans-, Cetraxatum, Cetraxatum [INN-Latin], MLS001401399, Cetraxato [INN-Spanish], 3-[4-({[(1r,4r)-4-(aminomethyl)cyclohexyl]carbonyl}oxy)phenyl]propanoic acid, 3-[4-({[trans-4-(aminomethyl)cyclohexyl]carbonyl}oxy)phenyl]propanoic acid, NCGC00164584-01, SMR000469197, UNII-5VPA8CPF0N, BRN 2820321, CETRAXATE [JAN], CETRAXATE [MI], 3-(4-(trans-4-(Aminomethyl)cyclohexylcarbonyl)phenyl)propiosaeure, Hydrocinnamic acid, p-hydroxy-, 4-(aminomethyl)cyclohexanecarboxylate, trans-, CETRAXATE [WHO-DD], SCHEMBL19437, cid_34001, SCHEMBL476429, orb1740083, SCHEMBL7616457, CHEMBL1187445, CHEMBL2448182, DTXSID2040658, BDBM66826, CHEBI:17340, CHEBI:94638, FHRSHSOEWXUORL-HDJSIYSDSA-N, Cetraxate HCl - Bio-X trade mark, NCGC00164584-02, BC164299, DB-048671, HY-135759, CS-0113945, C01564, D07663, AB00698546-07, Q5065694, 3-[4-[[4-(aminomethyl)cyclohexyl]-oxomethoxy]phenyl]propanoic acid, 3-(4-((trans-4-(Aminomethyl)cyclohexane-1-carbonyl)oxy)phenyl)propanoic acid, 3-(4-{[(1r,4r)-4-(Aminomethyl)cyclohexane-1-carbonyl]oxy}phenyl)propanoic acid, 3-[4-[[4-(aminomethyl)cyclohexyl]-oxomethoxy]phenyl]propanoic acid;hydrochloride, 3-[4-[4-(aminomethyl)cyclohexanecarbonyl]oxyphenyl]propionic acid;hydrochloride, 3-[4-[4-(aminomethyl)cyclohexyl]carbonyloxyphenyl]propanoic acid;hydrochloride, BENZENEPROPANOIC ACID, 4-(((TRANS-4-(AMINOMETHYL)CYCLOHEXYL)CARBONYL)OXY)-, P-HYDROXYHYDROCINNAMIC ACID TRANS-4-(AMINOMETHYL)CYCLOHEXANECARBOXYLATE
Theoretical properties:
molecular_formula: C17H23NO4
molecular_weight: 305.4 g/mol
exact_mass: 305.16270821 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 7
heavy_atom_count: 22
topological_polar_surface_area: 89.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cetraxate is a cyclohexanecarboxylate ester that consists of 4-(2-carboxyethyl)phenyl cyclohexanecarboxylate bearing an aminomethyl substituent at the 4-position. It has a role as an anti-ulcer drug. It is a tautomer of a cetraxate zwitterion.
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Abanoquil
SMILES: O(c1c(OC)cc2c(N)cc(nc2c1)N3Cc4c(cc(OC)c(c4)OC)CC3)C
InChIKey: ANZIISNSHPKVRV-UHFFFAOYSA-N
Synonyms: Abanoquil, 90402-40-7, abanoquilo, F738MWY53L, DTXSID40238163, abanoquilum, RefChem:108477, DTXCID60160654, UK-52046, 4-Amino-6,7-dimethoxy-2-(1,2,3,4-tetrahydro-6,7-dimethoxyisoquinol-2-yl)quinoline methanesulfonate, abanoquil mesilate, 2-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1h)-yl)-6,7-dimethoxyquinolin-4-amine, 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6,7-dimethoxyquinolin-4-amine, CHEMBL324090, Abanoquil [INN:BAN], 4-Amino-2-(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolyl)-6,7-dimethoxyquinoline, UNII-F738MWY53L, ABANOQUIL [INN], SCHEMBL528781, orb1701300, ANZIISNSHPKVRV-UHFFFAOYSA-N, BDBM50033109, AKOS040747728, MS-26658, DB-181215, HY-106612, CS-0026151, NS00120156, L002329, Q4118279, 2-(3,4-Dihydro-6,7-dimethoxy-2(1h)-isoquinolinyl)-6,7-dimethoxy-4-quinolinamine, 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl) -6,7-dimethoxyquinolin-4-ylamine, 2-(6,7-DIMETHOXY-3,4-DIHYDRO-1H-ISOQUINOLIN-2-YL)-6,7-DIMETHOXY-QUINOLIN-4-AMINE, 2-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6,7-dimethoxy-quinolin-4-ylamine, 4-Amin-2-(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolyl)-6,7-dimethoxyquinoline
Theoretical properties:
molecular_formula: C22H25N3O4
molecular_weight: 395.5 g/mol
exact_mass: 395.18450629 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 5
heavy_atom_count: 29
topological_polar_surface_area: 79.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ABANOQUIL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Abanoquil (INN) is an α1-adrenergic receptor antagonist.
Compound: Abitesartan
SMILES: O=C(O)C1(CCCC1)CN(C(=O)CCCC)Cc2ccc(-c3c(-c4nn[nH]n4)cccc3)cc2
InChIKey: ZUMPSVPHCDJCMD-UHFFFAOYSA-N
Synonyms: Abitesartan, 137882-98-5, Abitesartan [INN], UNII-3YY13B9G25, TISARTAN, 3YY13B9G25, ABITESARTAN [WHO-DD], DTXSID50160360, 1-((N-(p-(o-1H-Tetrazol-5-ylphenyl)benzyl)valeramido)methyl-1-cyclopentane carboxylic acid, abitesartanum, RefChem:108535, DTXCID1082851, 1-[[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]methyl]cyclopentane-1-carboxylic acid, CGP49870, CGP 49870, CGP-49870, 1-((N-(p-(o-1H-Tetrazol 5-ylphenyl)benzyl)valeramido)methyl-1-cyclopentane carboxylic acid, SCHEMBL2527, SCHEMBL489169, orb1701290, CHEMBL1742401, ZUMPSVPHCDJCMD-UHFFFAOYSA-N, AKOS040747735, CS-0065639, NS00127351, L010933, Q4667980, 1-[(N-{[2'-(2H-Tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}pentanamido)methyl]cyclopentane-1-carboxylic acid, 1-[N-[(2'-(1H-Tetrazol-5-yl)biphenyl-4-yl)methyl]-N-valerylaminomethyl]cyclopentane-1-carboxylic acid, N-[(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl]-N-valeryl-1-aminomethylcyclopentane-1-carboxylic acid
Theoretical properties:
molecular_formula: C26H31N5O3
molecular_weight: 461.6 g/mol
exact_mass: 461.24268987 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 10
heavy_atom_count: 34
topological_polar_surface_area: 112 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ABITESARTAN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Abitesartan (INN) is an Angiotensin II receptor antagonist.
Compound: Ablukast
SMILES: O=C(O)C1Oc2c(cc(C(=O)C)c(c2)OCCCCCOc3c(c(O)c(C(=O)C)cc3)CCC)CC1
InChIKey: FGGYJWZYDAROFF-UHFFFAOYSA-N
Synonyms: Ablukast, 96566-25-5, Ro-23-3544, Ablukastum, 000TKM5BBQ, Ro 23-3544/000, RO 23 3544/000, RO-23-3544/000, 6-acetyl-7-(5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentyloxy)-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid, RefChem:914901, Ro 23-3544, 131147-29-0, 6-Acetyl-7-((5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentyl)oxy)chromane-2-carboxylic acid, 6-acetyl-7-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid, CHEMBL22016, 6-Acetyl-7-(5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentyloxy)-3,4-dihydro-2H-1-be nzopyran-2-carboxylic acid, 2H-1-Benzopyran-2-carboxylic acid, 6-acetyl-7-((5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentyl)oxy)-3,4-dihydro-, (+-)-, 2H-1-Benzopyran-2-carboxylic acid, 6-acetyl-7-[[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentyl]oxy]-3,4-dihydro-, Ablukast [USAN:INN], Ablukastum [INN-Latin], UNII-000TKM5BBQ, ABLUKAST [USAN], Ablukast (USAN/INN), ABLUKAST [INN], SCHEMBL37501, orb1305216, DTXSID20869277, 6-Acetyl-7-[5-(4-acetyl-3-hydroxy-2-propyl-phenoxy)-pentyloxy]-chroman-2-carboxylic acid, CHEBI:229915, BDBM50009071, AKOS000278590, AKOS040747736, (+-)-6-Acetyl-7-((5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentyl)oxy)-2-chromancarboxylic acid, 6-Acetyl-7-{[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentyl]oxy}-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid, DA-50093, MS-29252, HY-118958, CS-0078139, NS00121301, D02739, H39142, Q4668103, 6-acetyl-7-[5-(4-acetyl-3-hydroxy-2-propyl-phenoxy)pentoxy]chromane-2-carboxylic acid, (+/-)-6-ACETYL-7-((5-(4-ACETYL-3-HYDROXY-2-PROPYLPHENOXY)PENTYL)OXY)-2-CHROMANCARBOXYLIC ACID, 122444-22-8, 2H-1-BENZOPYRAN-2-CARBOXYLIC ACID, 6-ACETYL-7-((5-(4-ACETYL-3-HYDROXY-2-PROPYLPHENOXY)PENTYL)OXY)-3,4-DIHYDRO-, (+/-)-, 6-Acetyl-7-[5-(4-acetyl-3-hydroxy-2-propyl-phenoxy)-pentyloxy]-chroman-2-carboxylic acid(Ro 23-3544)
Theoretical properties:
molecular_formula: C28H34O8
molecular_weight: 498.6 g/mol
exact_mass: 498.22536804 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 13
heavy_atom_count: 36
topological_polar_surface_area: 119 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Ablukast is an aromatic ketone.
chembl: ABLUKAST is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Ablukast (INN) is an experimental drug that is a leukotriene antagonist.  It was investigated for potential applications in the treatment of inflammatory conditions, including asthma, skin disorders, and inflammatory bowel disease.  It reached Phase III clinical trials, but development was discontinued in 1996.
SMILES: [O]N([O])c1n(c(C(O)c2c(O)ccc(c2)C(C)(C)C)nc1)C
InChIKey: DBOZSKOENGSGEJ-UHFFFAOYSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: ABUNIDAZOLE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: HEXOPRENALINE
SMILES: Oc1c(O)ccc(c1)C(O)CNCCCCCCNCC(O)c2cc(O)c(O)cc2
InChIKey: OXLZNBCNGJWPRV-UHFFFAOYSA-N
Synonyms: HEXOPRENALINE, 3215-70-1, Ipradol, Esoprenalina, Hexoprenalinum, St-1512, hexoprenalina, St1512, G9L6B3W684, 1,2-Benzenediol, 4,4'-(1,6-hexanediylbis(imino(1-hydroxy-2,1-ethanediyl)))bis-, DTXSID7048322, RefChem:146315, DTXCID5028297, R03AC06, R03CC05, St 1512, 4-(2-((6-((2-(3,4-dihydroxyphenyl)-2-hydroxyethyl)amino)hexyl)amino)-1-hydroxyethyl)benzene-1,2-diol, Hexoprenaline (INN), HEXOPRENALINE [INN], Esoprenalina [DCIT], Hexoprenalino, Hexoprenaline [INN:BAN], 1,2-Benzenediol,4,4'-[1,6-hexanediylbis[imino(1-hydroxy-2,1-ethanediyl)]]bis-, Hexoprenalinum [INN-Latin], Hexoprenalino [INN-Spanish], NCGC00167522-01, Hexoprenalin, UNII-G9L6B3W684, 3215-70-1(free base), Ipradol (TN), 1,12-Bis(3,4-dihydroxyphenyl)-3,10-diaza-1,12-dodecandiol, HEXOPRENALINE [MI], alpha,alpha'-(Hexamethylenebis(iminomethylene))bis(3,4-dihydroxybenzylalcohol), 4-[2-[6-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]benzene-1,2-diol, SCHEMBL121449, HEXOPRENALINE [WHO-DD], orb1702203, CHEMBL1589896, SCHEMBL32668781, AKOS040746895, DB08957, DA-74116, FH158621, HY-121185, NS00003917, D08039, Q4134964, BRD-A33894669-065-01-9, 4,4'-{Hexane-1,6-diylbis[azanediyl(1-hydroxyethane-2,1-diyl)]}di(benzene-1,2-diol), 4-[2-[6-[[2-(3,4-dihydroxyphenyl)-2-hydroxy-ethyl]amino]hexylamino]-1-hydroxy-ethyl]benzene-1,2-diol
Theoretical properties:
molecular_formula: C22H32N2O6
molecular_weight: 420.5 g/mol
exact_mass: 420.22603674 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 8
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 13
heavy_atom_count: 30
topological_polar_surface_area: 145 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 222-228
Descriptions:
chembl: HEXOPRENALINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Hexoprenaline is a selective β2 adrenergic receptor agonist used in the treatment of asthma. Hexoprenaline is also used in some countries (such as Russia and Switzerland) as a tocolytic agent (i.e., labor suppressant), with the most common trade name being Gynipral. It is not approved by the United States Food and Drug Administration.
Compound: Reproterol
SMILES: O=c1n(c(=O)c2n(CCCNCC(O)c3cc(O)cc(c3)O)cnc2n1C)C
InChIKey: WVLAAKXASPCBGT-UHFFFAOYSA-N
Synonyms: Reproterol, 54063-54-6, Reproterolum, 11941YC6RN, D-1959, DTXSID8023553, 7-(3-((beta,3,5-Trihydroxyphenethyl)amino)propyl)theophylline, 7-(3-((2-(3,5-Dihydroxyphenyl)-2-hydroxyethyl)amino)propyl)theophylline, 1H-Purine-2,6-dione, 7-(3-((2-(3,5-dihydroxyphenyl)-2-hydroxyethyl)amino)propyl)-3,7-dihydro-1,3-dimethyl-, reproterolo, RefChem:178881, DTXCID003553, R03AC15, R03CC14, 258-956-1, 7-(3-((2-(3,5-dihydroxyphenyl)-2-hydroxyethyl)amino)propyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione, 7-[3-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione, Reproterol (INN), REPROTEROL [INN], Reproterol [INN:BAN], Reproterolum [INN-Latin], EINECS 258-956-1, D 1959, BRN 0590567, UNII-11941YC6RN, 7-(3-{[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino}propyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione, REPROTEROL [MI], REPROTEROL [WHO-DD], SCHEMBL83298, 1,2,3,6-Tetrahydro-1,3-dimethyl-7-(3-((beta,3,5-trihydroxyphenethyl)amino)propyl)-2,6-purindion, 5-26-14-00026 (Beilstein Handbook Reference), CHEMBL1095607, CHEBI:135612, WVLAAKXASPCBGT-UHFFFAOYSA-N, Theophylline, 7-(3-((2-(3,5-dihydroxyphenyl)-2-hydroxyethyl)amino)propyl)-, DB12846, DA-67158, HY-135490, CS-0113240, NS00007356, D08474, L013423, Q1292703, 7-(3-((.BETA.,3,5-TRIHYDROXYPHENETHYL)AMINO)PROPYL)THEOPHYLLINE
Theoretical properties:
molecular_formula: C18H23N5O5
molecular_weight: 389.4 g/mol
exact_mass: 389.16991885 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 7
heavy_atom_count: 28
topological_polar_surface_area: 131 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Reproterol is an oxopurine.
chembl: REPROTEROL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Reproterol is a short-acting β2 adrenoreceptor agonist used in the treatment of asthma.
It was patented in 1965 and came into medical use in 1977.
SMILES: N(\c1c(cccc1)C)=C(\Nc2c(cccc2)C)/N
InChIKey: OPNUROKCUBTKLF-UHFFFAOYSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: DITOLYLGUANIDINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Cyprodime
SMILES: O=C1C[C@]23c4c(OC)cccc4C[C@H]([C@]2(OC)CC1)N(CC5CC5)CC3
InChIKey: INUCRGMCKDQKNA-CEMLEFRQSA-N
Synonyms: Cyprodime, 118111-54-9, 2C6F5L8S8X, DTXSID90922601, N-(Cyclopropylmethyl)-4,14-dimethoxymorphinan-6-one, Morphinan-6-one, 17-(cyclopropylmethyl)-4,14-dimethoxy-, RefChem:130153, DTXCID801351482, (1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one, CHEMBL322796, 17-(Cyclopropylmethyl)-4,14-dimethoxymorphinan-6-one, (4bR,8aR,9R)-11-(cyclopropylmethyl)-4,8a-dimethoxy-8,8a,9,10-tetrahydro-5H-9,4b-(epiminoethano)phenanthren-6(7H)-one hydrochloride, UNII-2C6F5L8S8X, SCHEMBL3619261, BDBM50148071, NCGC00344512-01, CS-0029456, (-)-N-(Cycloproylmethyl)-4,14-dimethoxymorphinan-6-one(Cyprodime), 17-cyclopropylmethyl-10-hydroxy-4,14-dimethoxy-(1S,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-6-one(cyprodime), 17-cyclopropylmethyl-3,10-dimethoxy-(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
Theoretical properties:
molecular_formula: C22H29NO3
molecular_weight: 355.5 g/mol
exact_mass: 355.21474379 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 26
topological_polar_surface_area: 38.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: CYPRODIME is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Cyprodime is an opioid antagonist from the morphinan family of drugs.
Cyprodime is a selective opioid antagonist which blocks the μ-opioid receptor, but without affecting the δ-opioid or κ-opioid receptors. This makes it useful for scientific research as it allows the μ-opioid receptor to be selectively deactivated so that the actions of the δ and κ receptors can be studied separately, in contrast to better known opioid antagonists such as naloxone which block all three opioid receptor subtypes.
Compound: Aceburic acid
SMILES: O=C(O)CCCOC(=O)C
InChIKey: GOVNVPJYMDJYSR-UHFFFAOYSA-N
Synonyms: Aceburic acid, 26976-72-7, 4-(acetyloxy)butanoic acid, Aceburic acid [INN:DCF], Acido aceburico, Acide aceburique, F777XEP0LL, 4-Hydroxybutyric acid acetate, ACEBURIC ACID [INN], DTXSID70181476, acidum aceburicum, RefChem:551458, DTXCID80103967, 840-506-6, 4-acetyloxybutanoic acid, 4-acetoxybutanoic acid, Butanoic acid, 4-(acetyloxy)-, UNII-F777XEP0LL, orb1703852, SCHEMBL1114185, SCHEMBL8862267, CHEMBL2104034, SCHEMBL10578176, BBA97672, MFCD00869002, AKOS006380875, DA-07478, SY418938, NS00121680, EN300-1696058, Q4673049
Theoretical properties:
molecular_formula: C6H10O4
molecular_weight: 146.14 g/mol
exact_mass: 146.05790880 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 10
topological_polar_surface_area: 63.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ACEBURIC ACID is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Aceburic acid (INN), also known as 4-acetoxybutanoic acid or 4-hydroxybutyric acid acetate, is a drug described as an analgesic which was never marketed. It is the acetyl ester prodrug of gamma-hydroxybutyric acid (GHB).
Compound: 40525-29-9
SMILES: O=C(O)C(OC1C(O)C(OC(C1N)O)CO)C
InChIKey: MSFSPUZXLOGKHJ-UHFFFAOYSA-N
Synonyms: 40525-29-9, NSC 333195, 2-(3-Amino-2,5-dihydroxy-6-hydroxymethyl-tetrahydro-pyran-4-yloxy)-propionic acid, NSC333195, (+)-Muramic acid, SCHEMBL42792, MSFSPUZXLOGKHJ-UHFFFAOYSA-N, NSC-333195, LS-13697, NS00014878, Q2823286, 2-[(2S,3S,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid, 2-[3-amino-2,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxypropanoic acid
Theoretical properties:
molecular_formula: C9H17NO7
molecular_weight: 251.23 g/mol
exact_mass: 251.10050188 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 4
heavy_atom_count: 17
topological_polar_surface_area: 142 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: This is a list of monarchs who ruled Egypt in the Middle Ages (640–1517). Egypt was ruled by Arab dynasties between 640 and 868. Between 868 and 1517, Egypt was a major, autonomous power center in the Islamic world. This period marked a shift toward locally based military rule, with Cairo serving as the capital. Below is the list of rulers of medieval Egypt. For other periods of Egyptian history, see the lists of rulers of Egypt.