JAZL/ChemGist-CHON huggingface dataset:
Compound: Amfonelic acid
SMILES: O=c1c(C(=O)O)cn(CC)c2c1ccc(n2)Cc3ccccc3
InChIKey: WHHHJDGNBVQNAU-UHFFFAOYSA-N
Synonyms: Amfonelic acid, 15180-02-6, Acido anfonelico, Acide amfonelique, Acidum amfonelicum, 7-Benzyl-1-ethyl-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylic acid, Win 25,978, NSC-100638, WIN-25978, RR302AR19Y, DTXSID40164877, RefChem:111918, DTXCID5087368, NSC100638, 878-363-7, 7-benzyl-1-ethyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid, 7-Benzyl-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid, Win 25978, 1,8-Naphthyridine-3-carboxylic acid, 1-ethyl-1,4-dihydro-4-oxo-7-(phenylmethyl)-, CHEMBL35337, Amfonelinsaeure, MFCD00055095, Amfonelic acid (USAN), AMFONELIC ACID [USAN], Acide amfonelique [INN-French], Acido anfonelico [INN-Spanish], Acidum amfonelicum [INN-Latin], NSC 100638, UNII-RR302AR19Y, Amfonelic acid [USAN:INN:BAN], WHHHJDGNBVQNAU-UHFFFAOYSA-N, Lopac-D-044, 7-Benzyl-1-ethyl-1,4-dihydro-4-oxo-1,8-naphthyridin-3-carbonsaeure, Acidum amfonelicum (INN), Lopac0_000416, AMFONELIC ACID [INN], SCHEMBL122096, orb1703750, SCHEMBL29455084, GLXC-06490, BDBM50021952, 1,8-Naphthyridine-3-carboxylic acid, 7-benzyl-1-ethyl-1,4-dihydro-4-oxo-, AKOS016011070, CCG-204508, NCGC00015298-01, AS-16838, HY-116211, A3356, CS-0064374, D-044, EU-0100416, NS00126303, D02897, SR-01000075376, Q4745982, SR-01000075376-1, 1-ethyl-4-oxo-7-(phenylmethyl)-1,8-naphthyridine-3-carboxylic acid, 7-Benzyl-1-ethyl-4-oxo-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acid, 7-Benzyl-1-ethyl-4-oxo-1,4-dihydro[1,8]naphthyridine-3-carboxylic acid #
Theoretical properties:
molecular_formula: C18H16N2O3
molecular_weight: 308.3 g/mol
exact_mass: 308.11609238 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 23
topological_polar_surface_area: 70.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: AMFONELIC ACID is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Amfonelic acid (AFA; WIN 25,978) is a research chemical and dopaminergic stimulant with antibiotic properties. Limited clinical trials have been conducted, and it is primarily used in scientific research.
Compound: 4-Hydroxy-8-methyl-1-(2-methylbutanoyl)-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SMILES: O=C1C(=C(O)C2(C(=O)C(CC)C)C(CCC=C(C)C)(C)C(CC1(C2=O)CC=C(C)C)CC=C(C)C)CC=C(C)C
InChIKey: DHPDSOCOUJHGHE-UHFFFAOYSA-N
Synonyms: 4-Hydroxy-8-methyl-1-(2-methylbutanoyl)-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione, 143183-63-5, SCHEMBL25184456, DTXSID70433341, CHEBI:177559, NS00094786, Q4682573, 4-Hydroxy-8-methyl-1-(2-methylbutanoyl)-3,5,7-tris(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione
Theoretical properties:
molecular_formula: C36H54O4
molecular_weight: 550.8 g/mol
exact_mass: 550.40221020 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 12
heavy_atom_count: 40
topological_polar_surface_area: 71.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Adhyperforin is a monoterpenoid.
Compound: Way 100135
SMILES: O=C(NC(C)(C)C)C(c1ccccc1)CN2CCN(c3c(OC)cccc3)CC2
InChIKey: UMTDAKAAYOXIKU-UHFFFAOYSA-N
Synonyms: Way 100135, 133025-23-7, DTXSID80927903, N-(1,1-Dimethylethyl)-4-(2-methoxyphenyl)-alpha-phenyl-1-piperazinepropanamide, 1-Piperazinepropanamide, N-(1,1-dimethylethyl)-4-(2-methoxyphenyl)-alpha-phenyl-, RefChem:194772, DTXCID90945012, Way-100135, N-tert-Butyl-3-(4-(2-methoxyphenyl)-piperazin-1-yl)-2-phenylpropanamide, N-tert-butyl-3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylpropanamide, way100135, CHEMBL22564, WAY-100,135, GTPL79, orb1694884, SCHEMBL2230435, SCHEMBL29389745, CHEBI:104131, N-tert-Butyl-3-[4-(2-methoxy-phenyl)-piperazin-1-yl]-2-phenyl-propionamide, BDBM50047472, PDSP1_000564, PDSP2_000562, AKOS040754396, N-(tert-butyl)-3-(4-(2-methoxyphenyl)piperazin-1-yl)-2-phenylpropanamide, NCGC00386535-01, DA-68672, CS-0066537, L001169, Q7946878, BRD-A66369147-300-01-5, N-t-butyl-3-[4-(2-methoxy-phenyl) piperazine-1-yl]-2-phenylpropionamide, (R)-N-tert-Butyl-3-[4-(2-methoxy-phenyl)-piperazin-1-yl]-2-phenyl-propionamide, N-(1,1-Dimethylethyl)-4-(2-methoxyphenyl)-I+/--phenyl-1-piperazinepropanamide
Theoretical properties:
molecular_formula: C24H33N3O2
molecular_weight: 395.5 g/mol
exact_mass: 395.25727730 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 7
heavy_atom_count: 29
topological_polar_surface_area: 44.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: N-tert-butyl-3-[4-(2-methoxyphenyl)-1-piperazinyl]-2-phenylpropanamide is a member of piperazines.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: WAY-100135 is a serotonergic drug of the phenylpiperazine family which is used in scientific research. It acts as potent 5-HT1A receptor antagonist, and was originally believed to be highly selective, but further studies have demonstrated that it also acts as a partial agonist of the 5-HT1D receptor (pKi = 7.58; virtually the same affinity for 5-HT1A), and to a much lesser extent, of the 5-HT1B receptor (pKi = 5.82). These findings may have prompted the development of the related compound WAY-100635, another purportedly selective and even more potent 5-HT1A antagonist, which was synthesized shortly thereafter. However, WAY-100635 turned out to be non-selective as well, having been shown to act additionally as a potent D4 receptor agonist later on.
Compound: Cinaciguat
SMILES: O=C(O)c1ccc(CN(CCc2c(OCc3ccc(CCc4ccccc4)cc3)cccc2)CCCCC(=O)O)cc1
InChIKey: WPYWMXNXEZFMAK-UHFFFAOYSA-N
Synonyms: Cinaciguat, 329773-35-5, BAY 58-2667, BAY582667, cinaciguatum, 59K0Y58UAD, DTXSID40954614, CHEBI:142433, 4-[[(4-Carboxybutyl)[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid, 4-(((4-CARBOXYBUTYL)(2-(2-((4-(2-PHENYLETHYL)PHENYL)METHOXY)PHENYL)ETHYL)AMINO)METHYL)BENZOIC ACID, 4-{[(4-carboxybutyl)[2-(2-{[4-(2-phenylethyl)phenyl]methoxy}phenyl)ethyl]amino]methyl}benzoic acid, 4-({(4-Carboxybutyl)[2-(2-{[4-(2-phenylethyl)phenyl]methoxy}phenyl)ethyl]amino}methyl)benzoic acid, RefChem:918639, DTXCID401382629, BAY-58-2667, 4-[[4-carboxybutyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid, 4-[N-(4-Carboxybutyl)-N-[2-[2-[4-(2-phenylethyl)benzyloxy]phenyl]ethyl]aMinoMethyl]benzoic acid, 4-({(4-carboxybutyl)[2-(2-{[4-(2-phenylethyl)benzyl]oxy}phenyl)ethyl]amino}methyl)benzoic acid, 4-(((4-Carboxybutyl)(2-((4-phenethylbenzyl)oxy)phenethyl)amino)methyl)benzoic acid, Cinaciguat [INN], Cinaciguat [INN:JAN], UNII-59K0Y58UAD, C36H39NO5, Z90, MFCD18782678, Cinaciguat (JAN/INN), CINACIGUAT [JAN], CINACIGUAT [WHO-DD], SCHEMBL249267, GTPL5168, orb1306849, CHEMBL1236936, GLXC-04690, Cinaciguat (BAY 58-2667)?, ENA77335, EX-A3260, AKOS026750293, CS-1169, NCGC00378941-05, AC-36368, DA-62324, HY-14181, D07577, D94958, Q5120172, BRD-K73440166-001-01-3, 4-(((4-Carboxybutyl)(2-((4-phenethylbenzyl)oxy)phenethyl)amino)methyl)benzoicacid, 4-((4-carboxybutyl)(2-((4-phenethylbenzol)oxy) phenethyl) amino)methyl(benzoic) acid), 4-((4-Carboxybutyl)(2-((4-phenethylbenzol)oxy)phenethyl)amino)methyl(benzoic)acid
Theoretical properties:
molecular_formula: C36H39NO5
molecular_weight: 565.7 g/mol
exact_mass: 565.28282334 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 17
heavy_atom_count: 42
topological_polar_surface_area: 87.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cinaciguat is a benzoic acid that is 4-(aminomethyl)benzoic acid in which the amino group is substituted by 4-carboxybutyl and 2-(2-{[4-(2-phenylethyl)benzyl]oxy}phenyl)ethyl groups. It is a soluble guanylate cyclase activator, used for the treatment of acute decompensated heart failure. It has a role as a vasodilator agent, an antihypertensive agent and a soluble guanylate cyclase activator. It is a member of benzoic acids, an aromatic ether, a dicarboxylic acid and a tertiary amino compound.
chebi: A benzoic acid that is 4-(aminomethyl)benzoic acid in which the amino group is substituted by 4-carboxybutyl and 2-(2-{[4-(2-phenylethyl)benzyl]oxy}phenyl)ethyl groups. It is a soluble guanylate cyclase activator, used for the treatment of acute decompensated heart failure.
chembl: CINACIGUAT is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Cinaciguat (BAY 58-2667) is an experimental drug for the treatment of acute decompensated heart failure.
Compound: 136468-19-4
SMILES: O(c1c(cc2CC(Cc2c1)N)C)C
InChIKey: JLESVLCTIOAHPT-UHFFFAOYSA-N
Synonyms: 136468-19-4, 132980-16-6, 5-Methoxy-6-methyl-2-aminoindan, Mmai, 1H-Inden-2-amine, 2,3-dihydro-5-methoxy-6-methyl-, 5-Mmai, 5-Methoxy-6-methyl-2-aminoindane, JF10U4I82P, DTXSID20927886, RefChem:103040, DTXCID401356666, 5-methoxy-6-methyl-2,3-dihydro-1H-inden-2-amine, MFCD18827390, 5-Methoxy-6-methyl-23-dihydro-1H-inden-2-amine, CHEMBL6554, UNII-JF10U4I82P, SCHEMBL5314853, CHEBI:234127, 5-methoxy-6-methyl-indan-2-amine, AKOS016005987, DS-2538, HY-W100249, DB-139976, CS-0152891, NS00017422, D94484, EN300-3033877, Q15409380, 5-Methoxy-6-methyl-2 pound not3-dihydro-1H-inden-2-amine, 1H-Inden-2-amine, 2,3-dihydro-5-methoxy-6-methyl-, (+-)-
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: 1
heavy_atom_count: 13
topological_polar_surface_area: 35.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 5-methoxy-6-methyl-2-aminoindan is an organic molecular entity. It has a role as a serotonergic agonist.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 5-Methoxy-6-methyl-2-aminoindane (MMAI) is a drug of the 2-aminoindane family developed in the 1990s by a team led by David E. Nichols at Purdue University. It acts as a less neurotoxic and highly selective serotonin releasing agent (SSRA) and produces entactogenic effects in humans. The drug has been sold as a designer drug and research chemical online since 2010.
Compound: MDMAI
SMILES: O1c2c(cc3CC(Cc3c2)NC)OC1
InChIKey: KNZKMFXEUONVMF-UHFFFAOYSA-N
Synonyms: MDMAI, 5,6-Methylenedioxy-2-methylaminoindan, 5,6-Methylenedioxy-N-methyl-2-aminoindane, 5N88M9ZTD8, 5H-Indeno(5,6-d)-1,3-dioxol-6-amine, 6,7-dihydro-N-methyl-, RefChem:912972, 132741-82-3, N-methyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-6-amine, 6,7-Dihydro-N-methyl-5H-indeno[5,6-d]-1,3-dioxol-6-amine, 6,7-Dihydro-N-methyl-5H-indeno(5,6-d)-1,3-dioxol-6-amine, N-methyl MDAI (hydrochloride), UNII-5N88M9ZTD8, SCHEMBL5314752, SCHEMBL29462280, DTXSID20157742, NSC788832, NSC-788832, DB-306923, Q15405292, N-Methyl-6,7-dihydro-2H,5H-indeno[5,6-d][1,3]dioxol-6-amine, 5H-Indeno[5,6-d]-1,3-dioxol-6-amine, 6,7-dihydro-N-methyl-; 5,6-Methylenedioxy-N-methyl-2-aminoindane; MDMAI
Theoretical properties:
molecular_formula: C11H13NO2
molecular_weight: 191.23 g/mol
exact_mass: 191.094628657 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 14
topological_polar_surface_area: 30.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: MDMAI, also known as 5,6-methylenedioxy-N-methyl-2-aminoindane, is a drug of the 2-aminoindane family developed in the 1990s by a team led by David E. Nichols at Purdue University. It acts as a non-neurotoxic serotonin releasing agent (SRA) in animals and is a putative entactogen in humans.
Compound: Nan 190
SMILES: O=C1N(C(=O)c2c1cccc2)CCCCN3CCN(c4c(OC)cccc4)CC3
InChIKey: SJDOMIRMMUGQQK-UHFFFAOYSA-N
Synonyms: Nan 190, NAN190, DTXSID3043813, CHEBI:64131, 2-{4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl}-1H-isoindole-1,3(2H)-dione, 2-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)-1H-isoindole-1,3(2H)-dione, RefChem:164498, DTXCID1023813, NAN-190, 102392-05-2, 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione, 2-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)isoindoline-1,3-dione, CHEMBL8618, LQE19CTV54, 1H-Isoindole-1,3(2H)-dione, 2-[4-[4-(2-Methoxyphenyl)-1-piperazinyl]butyl]-, 1-(2-methoxyphenyl)-4-(4-phthalimidobutyl)piperazine, 4-(2-Methoxyphenyl)-1-(4-(N-phthalimido)butyl)piperazine, 2-(4-(4-(2-Methoxyphenyl)piperazin-1-yl)butyl)isoindole-1,3-dione, 2-(4-(4-(2-Methoxyphenyl)-1-piperazinyl)butyl)-1H-isoindole-1,3(2H)-dione, 2-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-isoindole-1,3-dione, 1H-Isoindole-1,3(2H)-dione, 2-(4-(4-(2-methoxyphenyl)-1-piperazinyl)butyl)-, 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoindoline-1,3-dione, NCGC00024648-01, Tocris-0553, Lopac-N-3529, Biomol-NT_000099, GTPL73, UNII-LQE19CTV54, Lopac0_000876, BPBio1_001363, SCHEMBL2231820, SCHEMBL29389115, SCHEMBL30080779, BDBM82517, AKOS002254641, CAS_107966, CCG-204958, NSC_107966, SDCCGSBI-0050851.P002, NCGC00015736-01, NCGC00015736-02, NCGC00015736-03, NCGC00015736-04, NCGC00015736-05, NCGC00015736-08, NCGC00024648-02, NCGC00024648-03, DA-16218, HY-19818, CS-0016844, ST50210511, L000685, Q6952318, BRD-K69195780-001-01-5, BRD-K69195780-004-03-5, BRD-K69195780-004-08-4, N-{4-[4-(2-methyloxyphenyl)piperazinyl]butyl}phthalimide, 2-{4-[4-(2-methoxyphenyl)piperazinyl]butyl}benzo[c]azolidine-1,3-dione, 2-Pyrrol4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-butylmorpho-isoindole-1,3-dione
Theoretical properties:
molecular_formula: C23H27N3O3
molecular_weight: 393.5 g/mol
exact_mass: 393.20524173 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 7
heavy_atom_count: 29
topological_polar_surface_area: 53.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: NAN 190 is an N-alkylpiperazine that consists of (2-methoxyphenyl)piperazine in which the amine hydrogen is substituted by a 4-(2-phthalimido)butyl group. It has a role as a serotonergic antagonist. It is a N-alkylpiperazine, a N-arylpiperazine and a member of phthalimides. It is a conjugate base of a NAN 190(1+).
chebi: An <em>N</em>-alkylpiperazine that consists of (2-methoxyphenyl)piperazine in which the amine hydrogen is substituted by a 4-(2-phthalimido)butyl group.
chembl: NAN-190 is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: NAN-190 is a drug and research chemical widely used in scientific studies. It was previously believed to act as a selective 5-HT1A receptor antagonist, but a subsequent discovery showed that it also potently blocks the α2-adrenergic receptor. The new finding has raised significant concerns about studies using NAN-190 as a specific serotonin receptor antagonist.
Compound: U92016A
SMILES: N#Cc1[nH]c2ccc3c(c2c1)C[C@H](N(CCC)CCC)CC3
InChIKey: WDDZPZKGLZNGEH-MRXNPFEDSA-N
Synonyms: U92016A, 136924-88-4, U-92016A, CHEMBL71920, (8R)-8-(dipropylamino)-6,7,8,9-tetrahydro-3H-benzo[e]indole-2-carbonitrile, U-92016A free base, GTPL30, orb1699078, SCHEMBL6901629, SCHEMBL29462318, DTXSID80929583, CHEBI:232976, BDBM50037272, AKOS040749692, NCGC00386520-01, CS-0077971, Q7862888, (R)-8-Dipropylamino-6,7,8,9-tetrahydro-3H-benzo[e]indole-2-carbonitrile, (8R)-8-(Dipropylamino)-6,7,8,9-tetrahydro-3H-benz[e]indole-2-carbonitrile, 3H-Benz[e]indole-2-carbonitrile, 8-(dipropylamino)-6,7,8,9-tetrahydro-, (8R)-, 3H-Benz[e]indole-2-carbonitrile, 8-(dipropylamino)-6,7,8,9-tetrahydro-, (R)-
Theoretical properties:
molecular_formula: C19H25N3
molecular_weight: 295.4 g/mol
exact_mass: 295.204847810 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 22
topological_polar_surface_area: 42.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: U-92016A is an organic molecular entity. It has a role as a serotonergic agonist.
chembl: U-92,016-A is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: U-92,016-A is a potent, high efficacy, and selective serotonin 5-HT1A receptor full agonist with a long duration of action. It has been suggested that it could be developed as an anxiolytic or antidepressant.
Compound: 146998-34-7
SMILES: O1c2c(OCC1)cccc2N3CCN(C4Cc5ccccc5C4)CC3
InChIKey: QJPPEMXOOWNICQ-UHFFFAOYSA-N
Synonyms: 146998-34-7, S-15535, 4-(Benzodioxan-5-yl)-1-(indan-2-yl)piperazine, XE6KA72FCB, 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2,3-dihydro-1H-inden-2-yl)piperazine, DTXSID90163557, 1-(2,3-dihydro-1,4-benzodioxin-8-yl)-4-(2,3-dihydro-1H-inden-2-yl)piperazine, Piperazine, 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2,3-dihydro-1H-inden-2-yl)-, RefChem:515169, DTXCID6086048, S15535, S 15535, 1-(2,3-Dihydro-1,4-benzodioxin-5-yl)-4-(2,3-dihydro-1h-inden-2-yl)-piperazine, 1-(23-Dihydro-14-benzodioxin-5-yl)-4-(23-dihydro-1H-inden-2-yl)piperazine, QJPPEMXOOWNICQ-UHFFFAOYSA-N, PDSP1_000559, UNII-XE6KA72FCB, [3H]S-15535, GTPL26, GTPL32, CHEMBL49247, orb1699428, SCHEMBL1650175, SCHEMBL29391664, SCHEMBL29451116, BDBM82564, GLXC-21031, HMS3262P09, Tox21_500874, MFCD00911672, PDSP2_000557, AKOS025294533, CAS_132787, CCG-222178, LP00874, NSC_132787, SDCCGSBI-0633766.P001, NCGC00094198-01, NCGC00094198-02, NCGC00094198-03, NCGC00094198-04, NCGC00094198-05, NCGC00261559-01, AS-77738, DA-77617, HY-116076, S15535, >=98% (HPLC), solid, CS-0063727, D93384, 4-(benzodioxan-5-yl)-1-(indan-2-yl)-piperazine, L001121, Q286975, 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-indan-2-yl-piperazine, 1-(2,3-dihydro-1H-inden-2-yl)-4-(2,3-dihydrobenzo[b][1,4]dioxin-5-yl)piperazine, 4-(Benzodioxan-5-yl)-1-(indan-2-yl)piperazine; 1-(2,3-Dihydro-1,4-benzodioxin-5-yl)-4-(2,3-dihydro-1H-inden-2-yl)piperazine
Theoretical properties:
molecular_formula: C21H24N2O2
molecular_weight: 336.4 g/mol
exact_mass: 336.183778013 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 25
topological_polar_surface_area: 24.9 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: S-15535 is a phenylpiperazine drug which is a potent and highly selective 5-HT1A receptor ligand that acts as an agonist and antagonist (weak partial agonist) at the presynaptic and postsynaptic 5-HT1A receptors, respectively. It has anxiolytic and antiaggressive effects.
Compound: DIPHENYL CARBONATE
SMILES: O=C(Oc1ccccc1)Oc2ccccc2
InChIKey: ROORDVPLFPIABK-UHFFFAOYSA-N
Synonyms: DIPHENYL CARBONATE, 102-09-0, Carbonic acid, diphenyl ester, Phenyl carbonate, Carbonic Acid Diphenyl Ester, Phenyl carbonate ((PhO)2CO), Ph2CO3, HSDB 5346, (PhO)2CO, YWV401IDYN, EINECS 203-005-8, NSC 37087, BRN 1074863, AI3-00063, NSC-37087, DIPHENYL CARBONATE [MI], CHEBI:34722, DIPHENYL CARBONATE [HSDB], EC 203-005-8, PHENYL CARBONATE [(PHO)2CO], RefChem:588818, 203-005-8, InChI=1/C13H10O3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10, Diphenylcarbonate, MFCD00003037, DTXSID3020540, NSC 37087; Phenyl carbonate, phenyl phenoxyformate, UNII-YWV401IDYN, phenoxy ketone, Phenol carbonate, diphenyl-carbonate, Diphenyl carbonate; NSC 37087; Phenyl carbonate; Phenyl carbonate ((PhO)2CO); Diphenyl Carbonate, WLN: ROVOR, Cambridge id 6944698, SCHEMBL18073, BIDD:ER0260, DTXCID30540, orb3022802, orb3025636, SCHEMBL6969776, SCHEMBL8942872, SCHEMBL8942876, CHEMBL3188080, NSC37087, Tox21_200150, SBB058524, STL185617, AKOS002275760, MSK000035-100B, NCGC00248543-01, NCGC00257704-01, BS-14177, CAS-102-09-0, Diphenyl carbonate, ReagentPlus(R), 99%, DB-254534, NS00005944, ST50188195, EN300-36556, Diphenyl carbonate 100 microg/mL in Acetonitrile, Diphenyl carbonate Solution in Acetone, 100ug/mL, Diphenyl carbonate, Vetec(TM) reagent grade, 98%, F214624, Q413098, SR-01000246916, SR-01000246916-1, Z28228668, F3096-1220
Theoretical properties:
molecular_formula: C13H10O3
molecular_weight: 214.22 g/mol
exact_mass: 214.062994177 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 16
topological_polar_surface_area: 35.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Lustrous needles
color: Lustrous needles
boiling_point: 302-306 °C
melting_point: 80-81 °C
density: 1.1215 @ 87 °C/4 °C
solubility: Practically insol in water; sol in hot alc, benzene, ether, glacial acetic acid
vapor_pressure: 0.0001 [mmHg]
Descriptions:
pubchem: Diphenyl carbonate is a carbonate ester that is the diphenyl ester of carbonic acid.
chebi: A carbonate ester that is the diphenyl ester of carbonic acid.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Diphenyl carbonate is the organic compound with the formula (C6H5O)2CO.  It is classified as an acyclic carbonate ester.  It is a colorless solid.  It is both a monomer in combination with bisphenol A in the production of polycarbonate polymers and a product of the decomposition of polycarbonates.
Compound: HYDRINDANTIN
SMILES: O=C1c2c(cccc2)C(C1(O)C3(O)C(=O)c4ccccc4C3=O)=O
InChIKey: LWFPYLZOVOCBPZ-UHFFFAOYSA-N
Synonyms: HYDRINDANTIN, 5103-42-4, REDUCED NINHYDRIN, [2,2'-Bi-1H-indene]-1,1',3,3'(2H,2'H)-tetrone, 2,2'-dihydroxy-, P469P1DDC0, NSC-83617, DTXSID8063701, (2,2'-Bi-1H-indene)-1,1',3,3'(2H,2'H)-tetrone, 2,2'-dihydroxy-, (2,2'-Biindan)-1,1',3,3'-tetrone, 2,2'-dihydroxy-, 2,2'-Dihydroxy-(2,2'-biindan)-1,1',3,3'-tetrone, [2,2'-Biindan]-1,1',3,3'-tetrone, 2,2'-dihydroxy-, RefChem:147041, DTXCID5040960, 225-823-4, 2,2'-Dihydroxy-1H,1'H-[2,2'-biindene]-1,1',3,3'(2H,2'H)-tetraone, 2-hydroxy-2-(2-hydroxy-1,3-dioxoinden-2-yl)indene-1,3-dione, 2,2'-Dihydroxy-2,2'-biindan-1,1',3,3'-tetraone, Hydrindantin hydrate, MFCD00003781, C18H10O6, UNII-P469P1DDC0, EINECS 225-823-4, NSC 83617, Hydrindantin, >=97%, HYDRINDANTIN [MI], SCHEMBL208765, NSC83617, AKOS004910440, AS-82884, [2,1',3,3'-tetrone, 2,2'-dihydroxy-, H0181, NS00032192, ST50319692, G87055, [2,1',3,3'(2H,2'H)-tetrone, 2,2'-dihydroxy-, 2,2'-Dihydroxy-2,2'-biindan-1,1',3,3'-tetrone, Q10861006, 2-hydroxy-2-(2-hydroxy-1,3-dioxo-indan-2-yl)indane-1,3-dione, 2,2'-Dihydroxy-1H,1'H-[2,2'-biindene]-1,1',3,3'(2H,2'H)-tetrone, 2,2''-Dihydroxy-1H,1''H-[2,2''-biindene]-1,1'',3,3''(2H,2''H)-tetraone, 2-hydroxy-2-(2-hydroxy-1,3-dioxo(2-hydrocyclopenta[3,4-a]benzen-2-yl))-2-hydro cyclopenta[1,2-a]benzene-1,3-dione
Theoretical properties:
molecular_formula: C18H10O6
molecular_weight: 322.3 g/mol
exact_mass: 322.04773803 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 1
heavy_atom_count: 24
topological_polar_surface_area: 109 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Hydrindantin is an organic chemical thought to be involved with the ninhydrin test for amines.