JAZL/ChemGist-CHON huggingface dataset:
SMILES: O=C(OC1CCN(C)CC1)C(O)(c2ccccc2)c3ccccc3
InChIKey: UGYPGJCVNPPUPE-UHFFFAOYSA-N
Theoretical properties:
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: Devapamil
SMILES: O(c1c(OC)ccc(c1)C(C#N)(C(C)C)CCCN(CCc2cc(OC)ccc2)C)C
InChIKey: VMVKIDPOEOLUFS-UHFFFAOYSA-N
Synonyms: Devapamil, 92302-55-1, Devapamilo, Devapamilum, Desmethoxyverapamil, M6142PTV7J, 2-(3,4-Dimethoxyphenyl)-2-isopropyl-5-((m-methoxyphenethyl)methylamino)valeronitrile, D 888, CHEBI:34673, 2-(3,4-dimethoxyphenyl)-2-isopropyl-5-{[2-(3-methoxyphenyl)ethyl](methyl)amino}pentanenitrile, 2-(3,4-dimethoxyphenyl)-2-isopropyl-5-((2-(3-methoxyphenyl)ethyl)(methyl)amino)pentanenitrile, RefChem:132359, BENZENEACETONITRILE, 3,4-DIMETHOXY-ALPHA-(3-((2-(3-METHOXYPHENYL)ETHYL)METHYLAMINO)PROPYL)-ALPHA-(1-METHYLETHYL)-, Devapamil [INN], (+/-)-Devapamil, 2-(3,4-dimethoxyphenyl)-5-[2-(3-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile, D 888; Desmethoxyverapamil; Devapamil, Devapamilum [Latin], Devapamilo [Spanish], D888,(+), UNII-M6142PTV7J, ()-Devapamil, SCHEMBL93671, orb1819180, CHEMBL2074792, DEVAPAMIL, (+/-)-, SCHEMBL30127084, BDBM82057, DTXSID60869094, CAS_65832, HY-U00056, NSC_65832, AKOS015891387, CAS_107928, NSC_107928, 2-(3,4-dimethoxyphenyl)-5-{[2-(3-methoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile, TS-09501, CS-0021943, NS00126036, D888,(-), Q5266508, BENZENEACETONITRILE, 3,4-DIMETHOXY-.ALPHA.-(3-((2-(3-METHOXYPHENYL)ETHYL)METHYLAMINO)PROPYL)-.ALPHA.-(1-METHYLETHYL)-
Theoretical properties:
molecular_formula: C26H36N2O3
molecular_weight: 424.6 g/mol
exact_mass: 424.27259301 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 12
heavy_atom_count: 31
topological_polar_surface_area: 54.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Devapamil is a nitrile that acts as an L-type calcium channel blocker. It has a role as a vasodilator agent, an anti-arrhythmia drug and a calcium channel blocker. It is a nitrile, an aromatic ether and a tertiary amino compound.
chebi: A nitrile that acts as an L-type calcium channel blocker.
chembl: DEVAPAMIL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Devapamil is a calcium channel blocker. It is also known as desmethoxyverapamil, which is a phenylalkylamine (PAA) derivative. Devapamil not only inhibits by blocking the calcium gated channels, but also by depolarizing the membrane during the sodium-potassium exchanges.
Compound: 20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-ol
SMILES: O1c2c(OC)c(OC)cc3c2C(N(C)CC3)Cc4cc(Oc5ccc(CC6c7cc1c(OC)cc7CCN6C)cc5)c(O)cc4
InChIKey: DFOCUWZXJBAUSQ-UHFFFAOYSA-N
Synonyms: 20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-ol, 20,21,25-Trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo(22.6.2.23,6.18,12.114,18.027,31.022,33)hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-ol, RefChem:1064892, MFCD00067632, SCHEMBL19041, GNF-Pf-1034, CHEMBL1198334, CHEBI:182116, HMS5086A17, MMV007474, NSC766769, STK801360, AKOS005612992, AC-1313, NSC-105131, NSC-766769, AC-20191, NCI60_000125, DB-050235
Theoretical properties:
molecular_formula: C37H40N2O6
molecular_weight: 608.7 g/mol
exact_mass: 608.28863700 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 3
heavy_atom_count: 45
topological_polar_surface_area: 72.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 6,6',7-Trimethoxy-2,2'-dimethylberbaman-12-ol is a phenylpropanoid.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: BENCYCLANE
SMILES: O(C1(CCCCCC1)Cc2ccccc2)CCCN(C)C
InChIKey: FYJJXENSONZJRG-UHFFFAOYSA-N
Synonyms: BENCYCLANE, 2179-37-5, Benciclano, Bencyclanum, DTXSID0022646, 6I97Z6S135, 3-((1-Benzylcycloheptyl)oxy)-N,N-dimethylpropylamin, DTXCID002646, 1-Propanamine, N,N-dimethyl-3-((1-(phenylmethyl)cycloheptyl)oxy)-, 1-Propanamine, N,N-dimethyl-3-[[1-(phenylmethyl)cycloheptyl]oxy]-, compositu, Dilangio, RefChem:116966, C04AX11, (3-((1-benzylcycloheptyl)oxy)propyl)dimethylamine, 218-547-0, benzcyclane, Bencyclane [INN], 3-(1-benzylcycloheptyl)oxy-N,N-dimethylpropan-1-amine, Benzcyclan, Bencyclane; Benzcyclan, Bencyclane (INN), Bencyclanum [INN-Latin], 3-[(1-Benzylcycloheptyl)oxy]-N,N-dimethylpropylamine, Benciclano [INN-Spanish], Bencyclan, 3-((1-BENZYLCYCLOHEPTYL)OXY)-N,N-DIMETHYLPROPYLAMINE, EINECS 218-547-0, BENCYCLANE [MI], BENCYCLANE [WHO-DD], SCHEMBL64881, orb1710287, CHEMBL2110767, UNII-6I97Z6S135, CHEBI:135205, Tox21_113690, HY-U00134, AKOS040732567, CS-7171, DB13488, NCGC00249914-01, DA-71379, TS-07699, CAS-2179-37-5, NS00005558, D07500, T10502, Q723117, 3-[(1-benzylcycloheptyl)oxy]-N,N-dimethylpropan-1-amine, N-(3-[(1-Benzylcycloheptyl)oxy]propyl)-N,N-dimethylamine #, N,N-dimethyl-3-{[1-(phenylmethyl)cycloheptyl]oxy}propan-1-amine
Theoretical properties:
molecular_formula: C19H31NO
molecular_weight: 289.5 g/mol
exact_mass: 289.240564612 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 7
heavy_atom_count: 21
topological_polar_surface_area: 12.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Bencyclane is a member of benzenes.
chembl: BENCYCLANE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Bencyclane is an antispasmodic, vasodilator, and platelet aggregation inhibitor.
Compound: Anipamil
SMILES: O(c1cc(ccc1)C(C#N)(CCCN(CCc2cc(OC)ccc2)C)CCCCCCCCCCCC)C
InChIKey: PHFDAOXXIZOUIX-UHFFFAOYSA-N
Synonyms: Anipamil, 83200-10-6, Anipamilo, Anipamilum, 9Y54WZV1CJ, RefChem:915887, 280-213-5, Anipamil [INN], Anipamil, (+)-, Anipamil, (-)-, 2-(3-((m-Methoxyphenethyl)methylamino)propyl)-2-(m-methoxyphenyl)tetradecanenitrile, 0B09LAQ38G, 74AU98P8PI, 85247-63-8, 2-(3-methoxyphenyl)-2-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]tetradecanenitrile, 85247-61-6, Anipamilum [Latin], Anipamilo [Spanish], 2-(3-((3-Methoxyphenethyl)(methyl)amino)propyl)-2-(3-methoxyphenyl)tetradecanenitrile, C34H52N2O2, EINECS 280-213-5, UNII-9Y54WZV1CJ, UNII-0B09LAQ38G, UNII-74AU98P8PI, DTXSID70868699, PHFDAOXXIZOUIX-UHFFFAOYSA-N, alpha-Dodecyl-3-methoxy-alpha-[3-[[2-(3-methoxyphenyl)ethyl]methylamino]propyl]benzeneacetonitrile ;, ANIPAMIL [MART.], ANIPAMIL [WHO-DD], SCHEMBL247837, orb1707656, CHEMBL2104548, SCHEMBL31479919, IDA20010, HY-U00044, MFCD00867066, AKOS040741148, CS-6769, 2-(3-methoxyphenyl)-2-(3-{[2-(3-methoxyphenyl)ethyl](methyl)amino}propyl)tetradecanenitrile, Benzeneacetonitrile, alpha-dodecyl-3-methoxy-alpha-(3-((2-(3-methoxyphenyl)ethyl)methylamino)propyl)-, (+)-, Benzeneacetonitrile, alpha-dodecyl-3-methoxy-alpha-(3-((2-(3-methoxyphenyl)ethyl)methylamino)propyl)-, (-)-, DA-70875, NS00058487, Q4765248, 2-(3-methoxyphenyl)-2-[3-[2-(3-methoxyphenyl)ethyl-methyl-amino]propyl]tetradecanenitrile, BENZENEACETONITRILE, .ALPHA.-DODECYL-3-METHOXY-.ALPHA.-(3-((2-(3-METHOXYPHENYL)ETHYL)METHYLAMINO)PROPYL)-, BENZENEACETONITRILE, .ALPHA.-DODECYL-3-METHOXY-.ALPHA.-(3-((2-(3-METHOXYPHENYL)ETHYL)METHYLAMINO)PROPYL)-, (+)-, BENZENEACETONITRILE, .ALPHA.-DODECYL-3-METHOXY-.ALPHA.-(3-((2-(3-METHOXYPHENYL)ETHYL)METHYLAMINO)PROPYL)-, (-)-
Theoretical properties:
molecular_formula: C34H52N2O2
molecular_weight: 520.8 g/mol
exact_mass: 520.40287891 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 21
heavy_atom_count: 38
topological_polar_surface_area: 45.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ANIPAMIL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Anipamil is a calcium channel blocker, specifically of the phenylalkylamine type. This type is separate from its more common cousin Dihydropyridine. Anipamil is an analog of the more common drug verapamil, which is the most common type of phenylalkylamine style calcium channel blocker. Anipamil has been shown to be a more effective antiarrhythmic medication than verapamil because it does not cause hypertension as seen in verapamil. It is able to do this by bonding to the myocardium tighter than verapamil.
Compound: Sch-48461
SMILES: O=C1N(c2ccc(OC)cc2)[C@H](c3ccc(OC)cc3)[C@H]1CCCc4ccccc4
InChIKey: IMNTVVOUWFPRSB-JWQCQUIFSA-N
Synonyms: Sch-48461, Sch 48461, 148260-92-8, 1,4-Bis(4-methoxyphenyl)-3-(3-phenylpropyl)-2-azetidinone, T0H910M40A, (-)-SCH-48461, 2-Azetidinone, 1,4-bis(4-methoxyphenyl)-3-(3-phenylpropyl)-, (3R-trans)-, RefChem:931431, CHEMBL23541, UNII-T0H910M40A, (3R,4S)-1,4-bis(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one, 1,4-Bis(4-methoxyphenyl)-3-(3-phenylpropyl)-2-azetidinone (3R-trans)-, SCHEMBL1994649, DTXSID50933354, (-)-Sch 48461, BDBM50028867, SCH-47949, Q7389138, (3R,4S)-1,4-BIS(4-METHOXYPHENYL)-3-(3-PHENYLPROPYL)-2-AZETIDINON, (3R,4S)-1,4-Bis-(4-methoxy-phenyl)-3-(3-phenyl-propyl)-azetidin-2-one, 2-Azetidinone, 1,4-bis(4-methoxyphenyl)-3-(3-phenylpropyl)-, (3R,4S)-
Theoretical properties:
molecular_formula: C26H27NO3
molecular_weight: 401.5 g/mol
exact_mass: 401.19909372 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 8
heavy_atom_count: 30
topological_polar_surface_area: 38.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: SCH-48461 is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: SCH-48461 is a cholesterol absorption inhibitor.
During the early phases of an NPC1L1 inhibitor discovery program at Schering-Plough, conformationally restricted analogs based on the 2-azetidinone backbone were targeted by Burnett and co-workers. Early in the biological evaluation, it became apparent that even though the in vitro ACAT inhibitory activity of these analogs was modest (e.g., IC50 values of 2–50 mM), they exhibited significant activity in a cholesterol-fed hamster model (CFH). The discovery of the prototypical 2-azetidinone CAI, SCH-48461 (ACAT IC50 ~26 mM, ED50 of CE reduction in hamsters ~2.2 mpk) and the details of the first-generation SAR have been described in detail.
Compound: 2-Ethoxybenzoic acid
SMILES: O=C(O)c1c(OCC)cccc1
InChIKey: XDZMPRGFOOFSBL-UHFFFAOYSA-N
Synonyms: 2-Ethoxybenzoic acid, 134-11-2, o-Ethoxybenzoic acid, Benzoic acid, 2-ethoxy-, Benzoic acid, o-ethoxy-, 5IN9FDI7TT, ortho-Ethoxybenzoic acid, NSC-406710, DTXSID3059638, RefChem:86834, DTXCID2034176, 205-130-3, MFCD00002438, Benzoic acid, ethoxy-, Ethoxybenzoic acid, 2-Ethoxybenzoic Acid; NSC 406710; o-Ethoxybenzoic Acid, 2-Ethoxybenzoicacid, EINECS 205-130-3, 2-ethoxybenzoic-acid, NSC 406710, 2-ethoxy benzoic acid, 2-Ethoxy-benzoic Acid, AI3-06193, UNII-5IN9FDI7TT, 2-(ethyloxy)benzoic acid, 2-Ethoxybenzoic acid, 98%, 30734-87-3, SCHEMBL124831, SCHEMBL599865, orb3030519, SCHEMBL3503701, SCHEMBL3503702, SCHEMBL4318856, SCHEMBL4334104, SCHEMBL6969031, CHEMBL4303266, Fr13758, EBC-12928, NSC406710, SBB063520, STL169122, AKOS000103127, AC-2854, CS-W010809, FE07766, FS-3178, PD063458, SY003127, DB-021019, DB-319271, E0044, NS00024324, ST45046597, EN300-20425, D70509, F078934, Q4596879, BRD-K04843302-001-02-5, F3145-4971, Z104478128, InChI=1/C9H10O3/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H,10,11
Theoretical properties:
molecular_formula: C9H10O3
molecular_weight: 166.17 g/mol
exact_mass: 166.062994177 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 12
topological_polar_surface_area: 46.5 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: 2-Ethoxybenzoic acid (o-ethoxybenzoic acid, EBA) is an organic compound, a carboxylic acid derived from benzoic acid.  2-Ethoxybenzoic acid is used as a component in some dental cements.
Compound: Azapetine
SMILES: N1(Cc2c(cccc2)-c3c(C1)cccc3)CC=C
InChIKey: NYGHGTMKALXFIA-UHFFFAOYSA-N
Synonyms: Azapetine, 146-36-1, Azapeptine, 6-Allyl-6,7-dihydro-5H-dibenz(c,e)azepine, 5H-DIBENZ(c,e)AZEPINE, 6-ALLYL-6,7-DIHYDRO-, 6-allyl-6,7-dihydro-5H-dibenz[c,e]azepine, 9TTR0UA2KC, DTXSID50163250, 5H-Dibenz(c,e)azepine, 6,7-dihydro-6-(2-propenyl)-, 5H-Dibenz[c,e]azepine, 6,7-dihydro-6-(2-propenyl)-, 5H-Dibenz[c,e]azepine, 6-allyl-6,7-dihydro-, RefChem:916573, DTXCID0085741, 6,7-Dihydro-6-(2-propen-1-yl)-5H-dibenz(c,e)azepine, 9-(prop-2-en-1-yl)-9-azatricyclo(9.4.0.0^(2,7))pentadeca-1(15),2,4,6,11,13-hexaene, 205-667-3, Ilidar Base, Azapetina, 6-Allyl-6,7-dihydro-5H-dibenzo[c,E]azepine, Azapetine [BAN], 6-prop-2-enyl-5,7-dihydrobenzo[d][2]benzazepine, 5H-Dibenz(c,e)azepine, 6,7-dihydro-6-allyl-, 6-Allil-6,7-diidro-5H-dibenzo(c,l)azepina, Azapetine (BAN), 5H-Dibenz[c,e]azepine, 6,7-dihydro-6-(2-propen-1-yl)-, Azapetina [Italian], SR-01000945198, EINECS 205-667-3, UNII-9TTR0UA2KC, BRN 0194617, Ilidar (Salt/Mix), 6-Allil-6,7-diidro-5H-dibenzo(c,l)azepina [Italian], starbld0009513, AZAPETINE [WHO-DD], MLS006011552, SCHEMBL456796, CHEMBL2110596, SCHEMBL29763084, BDBM81805, CHEBI:134955, NSC_8966, EBC-08575, PDSP1_001659, PDSP2_001643, AKOS027381702, DB13727, CAS_130-83-6, SMR004703318, NS00024790, 1-Allyl-2,7-dihydro-3,4:5,6-dibenzazepine, D07178, 6-allyl-6,7-dihydro-5H-benzo[d][2]benzazepine, 6-Allyl-6,7-dihydro-5H-dibenzo[c,e]azepine #, EN300-26271786, L000884, Q738815, SR-01000945198-1, SR-01000945198-2, 6-(Prop-2-en-1-yl)-6,7-dihydro-5H-dibenzo[c,e]azepine, 9-(prop-2-en-1-yl)-9-azatricyclo[9.4.0.0,2,7]pentadeca-1(15),2,4,6,11,13-hexaene
Theoretical properties:
molecular_formula: C17H17N
molecular_weight: 235.32 g/mol
exact_mass: 235.136099547 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 18
topological_polar_surface_area: 3.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Azapetine is a benzazepine.
chembl: AZAPETINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Azapetine is a vasodilator.
SMILES: O=C(N1CCN(CC(=O)N2CCCC2)CC1)/C=C/c3cc(OC)c(OC)c(c3)OC
InChIKey: RCUDFXMNPQNBDU-VOTSOKGWSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: CINEPAZIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
Compound: Visnadine
SMILES: O=c1oc2c(ccc3c2[C@@H](OC(=O)C)[C@@H](OC(=O)[C@@H](CC)C)C(O3)(C)C)cc1
InChIKey: GVBNSPFBYXGREE-CXWAGAITSA-N
Synonyms: Visnadine, Visnadin, 477-32-7, Carduben, Visnadina, Visnadinum, 0RL4V0K263, DTXSID301023583, [(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (2R)-2-methylbutanoate, 3,4,5-Trihydroxy-2,2-dimethyl-6-chromanacrylic acid delta-lactone 4-acetate 3-(2-methylbutyrate), 3,4,5-TRIHYDROXY-2,2-DIMETHYL-6-CHROMANACRYLIC ACID D-LACTONE 4-ACETATE 3-(2-METHYLBUTYRATE)., ((9R,10R)-10-acetoxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano(2,3-f)chromen-9-yl) (2R)-2-methylbutanoate, ((9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano(2,3-f)chromen-9-yl) (2R)-2-methylbutanoate, [(9R,10R)-10-acetoxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (2R)-2-methylbutanoate, RefChem:51273, C04AX24, DTXCID301507890, 207-515-1, Visnadine (INN), Cardine, CARDIN, VISNADINE [INN], Selva, C09316, D08735, Carduben-S, Visnadina [DCIT], Visnadine [INN:BAN], Visnadinum [INN-Latin], AC1L9CC8, UNII-0RL4V0K263, EINECS 207-515-1, BRN 0055264, VISNADINE [MI], VISNADINE [MART.], VISNADINE [WHO-DD], 5-19-06-00272 (Beilstein Handbook Reference), SCHEMBL309874, CHEMBL3989444, CHEBI:10001, 3-(alpha-Methylbutyryloxy)-4-acetoxy-3,4-dihydroseseline, GVBNSPFBYXGREE-CXWAGAITSA-N, (alpha-Methylbutyryloxy)-3'-acetoxy-4'-dihydro-3',4'-seselin, HY-N7488, EX-A14800, ZINC00608130, (alpha-Methylbutyryloxy)-3'-acetoxy-4'-dihydro-3',4'-seselin [German], Visnadine, >=95% (LC/MS-ELSD), DB13355, CS-0129970, NS00003317, Butyric acid, 2-methyl-, 9-ester with 9,10-dihydro-9,10-dihydroxy-8,8-dimethyl-2H,8H-benzo(1,2-b:3,4-b')dipyran-2-one-acetate
Theoretical properties:
molecular_formula: C21H24O7
molecular_weight: 388.4 g/mol
exact_mass: 388.15220310 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 6
heavy_atom_count: 28
topological_polar_surface_area: 88.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Visnadin is a member of coumarins.
chembl: VISNADINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Visnadine (or visnadin) is a natural vasodilator.  It was first isolated from bishop's weed (Ammi visnaga), a plant indigenous to the Mediterranean region which has been used for centuries in Egypt as a spasmolytic.
SMILES: o1nc(-c2ccccc2)nc1NCCN(CCCC)CCCC
InChIKey: VYWQZAARVNRSTR-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C18H28N4O
molecular_weight: 316.4 g/mol
exact_mass: 316.22631153 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 11
heavy_atom_count: 23
topological_polar_surface_area: 54.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: BUTALAMINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
SMILES: O=C1n2c3c(cccc3)c4c2[C@H]5N(CCC[C@]5(C1)CC)CC4
InChIKey: WYJAPUKIYAZSEM-MOPGFXCFSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: VINBURNINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: Etofylline nicotinate
SMILES: O=c1n(c(=O)c2n(CCOC(=O)c3cnccc3)cnc2n1C)C
InChIKey: ZWIAODBBEZGVPY-UHFFFAOYSA-N
Synonyms: Etofylline nicotinate, 13425-39-3, SN6D1V68DL, DTXSID30158609, RefChem:1068692, DTXCID3081100, 2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)ethyl pyridine-3-carboxylate, 3-Pyridinecarboxylic acid, 2-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)ethyl ester, 236-544-2, 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl pyridine-3-carboxylate, 2-(1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)ethyl nicotinate, UNII-SN6D1V68DL, EINECS 236-544-2, SCHEMBL1649975, CHEMBL3707239, CHEBI:135405, ZWIAODBBEZGVPY-UHFFFAOYSA-N, ETOFYLLINE NICOTINATE [MI], ETOFYLLINE NICOTINATE [WHO-DD], DB13842, NS00054360, Q15408405, 2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)ethyl nicotinate, 2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)ethyl pyridine-3-carboxylate
Theoretical properties:
molecular_formula: C15H15N5O4
molecular_weight: 329.31 g/mol
exact_mass: 329.11240398 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 5
heavy_atom_count: 24
topological_polar_surface_area: 97.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Etofylline nicotinate is an oxopurine.
chembl: ETOFYLLINE NICOTINATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Etofylline nicotinate is a vasodilator.
Compound: Pentifylline
SMILES: O=c1n(c(=O)c2n(C)cnc2n1C)CCCCCC
InChIKey: MRWQRJMESRRJJB-UHFFFAOYSA-N
Synonyms: Pentifylline, 1028-33-7, 1-Hexyltheobromine, Hexyltheobromine, 1-Hexyl-3,7-dimethylxanthine, Pentifilina, Pentifyllinum, MBM1C4K26S, 1-hexyl-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione, DTXSID2057609, DTXCID0031398, pentifillina, pentiphylline, RefChem:171489, C04AD01, 213-842-0, 1-n-hexyltheobromine, 1-Hexyl-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione, Cosaldon, Pentifyllin, Cosadon, Theobromine, 1-hexyl-, SK 7 (Pharmaceutical), SK 7, 1-Hexyltheobromide, 1H-Purine-2,6-dione, 3,7-dihydro-1-hexyl-3,7-dimethyl-, MFCD00041424, 3,7-Dimethyl-1-hexyl-1H,3H-purin-2,6-dione, Pentifylline (INN), 1H-Purine-2,6-dione, 1-hexyl-3,7-dihydro-3,7-dimethyl-, PENTIFYLLINE [INN], Pentifilina [INN-Spanish], Pentifyllinum [INN-Latin], Pentifylline [INN:BAN:DCF], 1-Hexyl-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione, EINECS 213-842-0, UNII-MBM1C4K26S, 1-hexyl-3,7-dimethylpurine-2,6-dione, BRN 0270632, PENTIFYLLINE [MI], PENTIFYLLINE [MART.], 4-26-00-02351 (Beilstein Handbook Reference), PENTIFYLLINE [WHO-DD], SCHEMBL147256, orb1689588, CHEMBL2105338, CHEBI:135091, component of Cosaldon (Salt/Mix), 1-Hexyltheobromine; Hexyltheobromine, Tox21_113810, AKOS015839949, DB13634, HY-W273690, NCGC00253688-01, 1-hexyl-3,7-dimethyl-purine-2,6-dione, AS-67605, CAS-1028-33-7, DB-019311, CS-0318887, NS00006713, ST50826010, D07174, D95926, F018709, Q7165191, BRD-K97616436-001-01-4, 1-hexyl-3,7-dimethyl-1,3,7-trihydropurine-2,6-dione, 1-Hexyl-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione, 1-Hexyl-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione #, 1-Hexyltheobromine, SK 7, SK 7 (pharmaceutical), Cosadon, 1-Hexyl-3,7-dimethylxanthine, 3,7-Dimethyl-1-hexyl-1H,3H-purin-2,6-dione, 1-n-Hexyl-3,7-dimethyl-xanthine, Cosaldon,1H-Purine-2,6-dione, 1-hexyl-3,7-dihydro-3,7-dimethyl-, Hexyltheobromine, Theobromine, 1-hexyl- (6CI,7CI,8CI), Pentifylline
Theoretical properties:
molecular_formula: C13H20N4O2
molecular_weight: 264.32 g/mol
exact_mass: 264.15862589 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 19
topological_polar_surface_area: 58.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Pentifylline is an oxopurine.
chembl: PENTIFYLLINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Pentifylline (marketed as Cosaldon) is a vasodilator.
Compound: Ciclonicate
SMILES: O=C(O[C@H]1CC(C[C@@H](C1)C)(C)C)c2cnccc2
InChIKey: GQSGZTBDVNUIQS-DGCLKSJQSA-N
Synonyms: Ciclonicate, 53449-58-4, Ciclonicato, Cyclonicate, Ciclonicatum, trans-3,3,5-Trimethylcyclohexyl nicotinate, 7H634NXI03, DTXSID001023827, 3,5,5-trimethylcyclohexylnicotinate, RefChem:126104, (1R,5S)-3,3,5-trimethylcyclohexyl pyridine-3-carboxylate, C04AC07, DTXCID001508144, 258-561-4, Ciclonicate [INN], Ciclonicate (INN), [(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate, BLED, Cortofludan, Elastan, Vasargil, Rolil, Ciclonicato [Spanish], Ciclonicatum [INN-Latin], Ciclonicato [INN-Spanish], UNII-7H634NXI03, EINECS 258-561-4, P 350, BRN 0475455, CICLONICATE [MI], P-350, (1R,5S)-3,3,5-trimethylcyclohexyl nicotinate, CICLONICATE [MART.], SCHEMBL22056, CICLONICATE [WHO-DD], orb1697796, CHEMBL2104521, CHEBI:135007, GQSGZTBDVNUIQS-DGCLKSJQSA-N, 3-Pyridinecarboxylic acid, 3,3,5-trimethylcyclohexyl ester, trans-, AKOS030530701, DB13709, NS00059064, D07173, Nicotinic acid 3,3,5-trimethylcyclohexyl ester, Q507326
Theoretical properties:
molecular_formula: C15H21NO2
molecular_weight: 247.33 g/mol
exact_mass: 247.157228913 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 18
topological_polar_surface_area: 39.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Ciclonicate is a member of pyridines and an aromatic carboxylic acid.
chembl: CICLONICATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Ciclonicate is a vasodilator.