JAZL/ChemGist-CHON huggingface dataset:
Compound: NAFIMIDONE
SMILES: O=C(c1cc2c(cccc2)cc1)Cn3cncc3
InChIKey: ITPVLJQRUQVNSD-UHFFFAOYSA-N
Synonyms: NAFIMIDONE, 64212-22-2, Nafimidona, Nafimidonum, 2-Imidazol-1-yl-2'-acetonaphthone, 1-(2-naphthoylmethyl)imidazole, HZU3IQ1EWW, DTXSID80214426, RefChem:909059, DTXCID80136917, 2-Imidazol-1-yl-1-naphthalen-2-yl-ethanone, 2-(1H-Imidazol-1-yl)-1-(2-naphthalenyl)ethanone, Nafimidone [INN], 2-imidazol-1-yl-1-naphthalen-2-ylethanone, 2-(1H-imidazol-1-yl)-1-(naphthalen-2-yl)ethan-1-one, Nafimidonum [Latin], Nafimidona [Spanish], UNII-HZU3IQ1EWW, BRN 0523776, 2-(1H-Imidazol-1-yl)-1-(1-naphthalenyl)ethanone, NAFIMIDONE [MART.], 1-(1-Naphthyl)-2-(1H-imidazol-1-yl)ethanone, 5-23-04-00380 (Beilstein Handbook Reference), CHEMBL416801, orb1745186, SCHEMBL1817018, Ethanone, 2-(1H-imidazol-1-yl)-1-(1-naphthalenyl)-, ITPVLJQRUQVNSD-UHFFFAOYSA-N, DA-04084, TS-09526, 1-(2-naphthyl)-2-(imidazol-1-yl)ethanone, EN300-18563699, Q6958175
Theoretical properties:
molecular_formula: C15H12N2O
molecular_weight: 236.27 g/mol
exact_mass: 236.094963011 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 18
topological_polar_surface_area: 34.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: NAFIMIDONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Nafimidone is an anticonvulsant drug of the imidazole class. It contains a naphthyl group. It seems to have been discovered by accident during a search for antifungal agents.
Compound: 95417-67-7
SMILES: N1(CCC2(c3c(cccc3)CCC2)CC1)Cc4ccccc4
InChIKey: MLDCBJPLHBPJET-UHFFFAOYSA-N
Synonyms: 95417-67-7, L 687384, NVE9K68QA3, DTXSID30241828, 3,4-Dihydro-1'-(phenylmethyl)spiro(naphthalene-1(2H),4'-piperidine), Spiro(naphthalene-1(2H),4'-piperidine), 3,4-dihydro-1'-(phenylmethyl)-, Spiro[naphthalene-1(2H),4'-piperidine], 3,4-dihydro-1'-(phenylmethyl)-, 3,4-Dihydro-1'-(phenylmethyl)spiro[naphthalene-1(2H),4'-piperidine], RefChem:151685, DTXCID60164319, 1'-benzyl-3,4-dihydro-2H-spiro[naphthalene-1,4'-piperidine], L-687384, L-687,384, CHEMBL303336, 1'-benzylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine], 1'-BENZYL-3,4-DIHYDRO-2H-SPIRO(NAPHTHALENE-1,4'-PIPERIDINE), Lopac-L-8539, UNII-NVE9K68QA3, Lopac0_000719, SCHEMBL467191, orb1703208, SCHEMBL29802790, MLDCBJPLHBPJET-UHFFFAOYSA-N, 1-Benzyl-spiro(1,2,3,4-tetrahydronaphthalene-1,4-piperidine), BDBM50035097, AKOS016011471, CCG-204804, SDCCGSBI-0050697.P002, NCGC00015616-01, NCGC00015616-02, NCGC00015616-03, NCGC00015616-05, NCGC00162229-01, CS-0107331, Q6456075, 1''''-benzyl-3,4-dihydro-2H-spiro[naphthalene-1,4''''-piperidine]; HCl, 1''''-benzyl-3,4-dihydro-2H-spiro[naphthalene-1,4''''-piperidine](L-687,384), 1''''-benzylspiro[1,2,3,4-tetrahydronaphthalene-1,4''''-(hexahydropyridine)], 1''-benzylspiro[1,2,3,4-tetrahydronaphthalene-1,4''-(hexahydropyridine)](L-687,384), 3,4-Dihydro-1 inverted exclamation marka-(phenylmethyl)spiro[naphthalene-1(2H),4 inverted exclamation marka-piperidine]
Theoretical properties:
molecular_formula: C21H25N
molecular_weight: 291.4 g/mol
exact_mass: 291.198699802 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 22
topological_polar_surface_area: 3.2 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: L-687,384 is a sigma receptor agonist, selective for the σ1 subtype, as well as an NMDA antagonist.
Compound: Pre-084
SMILES: O=C(OCCN1CCOCC1)C2(c3ccccc3)CCCCC2
InChIKey: RQHKZUBCUZVZEF-UHFFFAOYSA-N
Synonyms: Pre-084, 138847-85-5, 2-morpholin-4-ylethyl 1-phenylcyclohexane-1-carboxylate, 2-(4-Morpholino)ethyl-1-phenylcyclohexane-1-carboxylate, 74BW8WG2MQ, PRE084, DTXSID40160819, 2-(4-Morpholinyl)ethyl 1-phenylcyclohexanecarboxylate, RefChem:909351, DTXCID7083310, Pre 084, 2-Morpholinoethyl 1-Phenylcyclohexanecarboxylate, Cyclohexanecarboxylic acid, 1-phenyl-, 2-(4-morpholinyl)ethyl ester, CHEMBL305881, 2-(morpholin-4-yl)ethyl 1-phenylcyclohexane-1-carboxylate, Tocris-0589, Lopac-P-2607, UNII-74BW8WG2MQ, Lopac0_000927, GTPL6678, orb1697072, SCHEMBL5564153, CHEBI:93007, EX-A911, BDBM50039197, AKOS027439951, CCG-205008, SDCCGSBI-0050901.P002, NCGC00015808-01, NCGC00015808-02, NCGC00015808-03, NCGC00015808-04, NCGC00015808-05, NCGC00015808-09, NCGC00024669-01, NCGC00024669-02, NCGC00024669-03, AC-36824, DA-77041, HY-18100, CS-0007247, NS00018418, 2-Morpholinoethyl1-Phenylcyclohexanecarboxylate, H41510, Q265978, BRD-K57304726-003-03-6, BRD-K57304726-003-06-9, 2-(4-morpholino) ethyl 1-phenylcyclohexane-1-carboxylate, 1-Phenyl-cyclohexanecarboxylic acid 2-morpholin-4-yl-ethyl ester
Theoretical properties:
molecular_formula: C19H27NO3
molecular_weight: 317.4 g/mol
exact_mass: 317.19909372 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 23
topological_polar_surface_area: 38.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 1-phenyl-1-cyclohexanecarboxylic acid 2-(4-morpholinyl)ethyl ester is a member of morpholines.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: PRE-084 is a sigma receptor agonist, selective for the σ1 subtype. It has nootropic and antidepressant actions in animal studies, as well as antitussive and reinforcing effects. PRE-084 increases the expression of GDNF.
Compound: 190383-31-4
SMILES: O=C(NCN1CCN(c2c(C#N)cccc2)CC1)c3cc(ccc3)C
InChIKey: DNULYRGWTFLJQL-UHFFFAOYSA-N
Synonyms: 190383-31-4, PD-168077, PD-168,077, 2A5XS99U8Q, PD168,077, PD 168077, N-((4-(2-cyanophenyl)-1-piperazinyl)methyl)-3-methylbenzamide, N-((4-(2-Cyanophenyl)piperazin-1-yl)methyl)-3-methyl-benzamide, PD168077, DTXSID7044007, N-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3-methylbenzamide, N-((4-(2-cyanophenyl)piperazin-1-yl)methyl)-3-methylbenzamide, N-{[4-(2-cyanophenyl)piperazin-1-yl]methyl}-3-methylbenzamide, RefChem:928682, DTXCID5024007, PD 168,077, PD 168077 maleate, Benzamide, N-[[4-(2-cyanophenyl)-1-piperazinyl]methyl]-3-methyl-, UNII-2A5XS99U8Q, CHEMBL45244, Benzamide, N-((4-(2-cyanophenyl)-1-piperazinyl)methyl)-3-methyl-, NCGC00015791-01, Tocris-1065, Lopac-P-233, Biomol-NT_000050, Lopac0_000969, GTPL975, BPBio1_001301, orb1706022, SCHEMBL4002275, SCHEMBL29435417, CHEBI:94634, DNULYRGWTFLJQL-UHFFFAOYSA-N, BDBM50058225, AKOS028108749, CCG-205049, SDCCGSBI-0050942.P002, NCGC00015791-02, NCGC00015791-03, NCGC00015791-04, NCGC00015791-05, NCGC00024977-01, NCGC00024977-02, NCGC00024977-03, HY-21098, H84803, L000473, Q7118743, BRD-K47761761-050-07-8, BRD-K47761761-103-01-8, n-[[4-(2-cyanophenyl)-1-piperazinyl]methyl]-3-methyl-benzamide, N-[4-(2-Cyano-phenyl)-piperazin-1-ylmethyl]-3-methyl-benzamide
Theoretical properties:
molecular_formula: C20H22N4O
molecular_weight: 334.4 g/mol
exact_mass: 334.17936134 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 25
topological_polar_surface_area: 59.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: N-[[4-(2-cyanophenyl)-1-piperazinyl]methyl]-3-methylbenzamide is a member of piperazines.
chembl: PD-168,077 is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: PD-168,077 is a drug which acts as a dopamine agonist selective for the D4 subtype, which is used for researching the role of D4 receptors in the brain, particularly relating to learning and memory. It also induces penile erections in rats.
Compound: 189744-46-5
SMILES: n1c(N)c(cnc1C)CN2CC=C(c3ccccc3)CC2
InChIKey: KABDATZAOUSYES-UHFFFAOYSA-N
Synonyms: 189744-46-5, Ro10-5824, 8X35VUU4YY, 2-methyl-5-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-pyrimidinamine, CHEMBL1616116, RO-10-5824, 2-methyl-5-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]pyrimidin-4-amine, 2-methyl-5-(4-phenyl-3,6-dihydro-2h-pyridin-1-ylmethyl)-pyrimidin-4-ylamine, 5-((3,6-Dihydro-4-phenyl-1(2H)-pyridinyl)methyl)-2-methyl-4-pyrimidinamine, 5-[(3,6-Dihydro-4-phenyl-1(2H)-pyridinyl)methyl]-2-methyl-4-pyrimidinamine, 4-Pyrimidinamine, 5-((3,6-dihydro-4-phenyl-1(2H)-pyridinyl)methyl)-2-methyl-, UNII-8X35VUU4YY, 2-methyl-5-((4-phenyl-5,6-dihydropyridin-1(2H)-yl)methyl)pyrimidin-4-amine, SCHEMBL5021445, SCHEMBL29380689, CHEBI:93407, KABDATZAOUSYES-UHFFFAOYSA-N, DTXSID501029525, BDBM50608789, AKOS040749347, Q7339203, BRD-K79684402-300-01-0, BRD-K79684402-300-02-8, 5-(4-phenyl-3,6-dihydro-2H-pyridin-1-ylmethyl)-2-methyl-pyrimidin-4-ylamine
Theoretical properties:
molecular_formula: C17H20N4
molecular_weight: 280.37 g/mol
exact_mass: 280.16879665 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 21
topological_polar_surface_area: 55 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2-methyl-5-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-pyrimidinamine is an aminopyrimidine.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Ro10-5824 is a drug which acts as a dopamine receptor partial agonist selective for the D4 subtype, and has nootropic effects in animal studies.
Compound: Quinelorane
SMILES: n1c(ncc2c1C[C@H]3CCCN([C@@H]3C2)CCC)N
InChIKey: TUFADSGTJUOBEH-ZWNOBZJWSA-N
Synonyms: Quinelorane, 97466-90-5, Quinelorano, Quineloranum, Z0X4VT3Y1Q, (5aR,9aR)-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-2-amine, DTXSID4046315, Pyrido(2,3-g)quinazolin-2-amine, 5,5a,6,7,8,9,9a,10-octahydro-6-propyl-, (5aR-trans)-, DTXCID2026315, (5aR,9aR)-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido(2,3-g)quinazolin-2-amine, RefChem:930470, 5,5a,6,7,8,9a,10-octahydro-6-propylpyrimido(4,5-g)quinolin-2-amine, CHEMBL155731, 97430-52-9, Quinelorane [INN:BAN], Quineloranum [INN-Latin], Quinelorano [INN-Spanish], (5aR,9aR)-6-propyl-5,5a,6,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-2-amine, Pyrido[2,3-g]quinazolin-2-amine, 5,5a,6,7,8,9,9a,10-octahydro-6-propyl-, (5aR,9aR)-, REl-(5aR,9aR)-6-propyl-5,5a,6,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-2-amine, LY 175877, CAS-97466-90-5, UNII-Z0X4VT3Y1Q, Quinerolane, NCGC00162319-02, Lopac-Q-110, LY 137157, QUINELORANE [INN], Biomol-NT_000026, (5aR-trans)-5,5a,6,7,8,9,9a,10-Octahydro-6-propylpyrido(2,3-g)quinazolin-2-amine, Lopac0_001020, GTPL954, SCHEMBL378583, BPBio1_001213, orb1695553, SCHEMBL29710902, CHEBI:92230, Tox21_112009, BDBM50016017, PDSP2_000522, AKOS040753676, Tox21_112009_1, CCG-205100, SDCCGSBI-0050993.P002, NCGC00015869-01, NCGC00162319-03, NCGC00162319-04, NCGC00162319-05, NCGC00162319-07, LY137157, LY175877, HY-124521, NS00125496, Q7272223, BRD-K13261168-001-01-4, BRD-K13261168-300-01-0, (5aR,9aR)-6-Propyl-5,5a,6,7,8,9,9a,10-octahydro-pyrido[2,3-g]quinazolin-2-ylamine, 6-Propyl-5,5a,6,7,8,9,9a,10-octahydro-pyrido[2,3-g]quinazolin-2-ylamine(Quinelorane), Pyrido(2,3-g)quinazolin-2-amine, 5,5a,6,7,8,9,9a,10-octahydro-6-propyl-, trans-, (-)-(5AR,9AR)-2-AMINO-5,5A,6,7,8,9,9A,10-OCTAHYDRO-6-PROPYLPYRIDO(2,3-G)QUINAZOLINE, Pyrido(2,3-g)quinazolin-2-amine, 5,5a,6,7,8,9,9a,10-octahydro-6-propyl-,      (5aS-trans)-
Theoretical properties:
molecular_formula: C14H22N4
molecular_weight: 246.35 g/mol
exact_mass: 246.18444672 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 18
topological_polar_surface_area: 55 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: (5aR,9aR)-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-2-amine is a member of quinazolines.
chembl: QUINELORANE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Quinelorane is a drug which acts as a dopamine agonist for the D2 and D3 receptor.
Compound: BP 897
SMILES: O=C(NCCCCN1CCN(c2c(OC)cccc2)CC1)c3cc4c(cccc4)cc3
InChIKey: MNHDKMDLOJSCGN-UHFFFAOYSA-N
Synonyms: BP 897, 192384-87-5, BP-897 free base, DO-687, 2-Naphthalenecarboxamide, N-(4-(4-(2-methoxyphenyl)-1-piperazinyl)butyl)-, N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)-2-naphthamide, N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]naphthalene-2-carboxamide, 2FVL90IM8I, 2-Naphthalenecarboxamide, N-[4-[4-(2-methoxyphenyl)-1-piperazinyl]butyl]-, CHEMBL25236, N-{4-[4-(2-METHOXYPHENYL)PIPERAZIN-1-YL]BUTYL}NAPHTHALENE-2-CARBOXAMIDE, UNII-2FVL90IM8I, SPBio_002558, SR-01000075725, Prestwick-07H10, Prestwick0_000559, Prestwick1_000559, Prestwick2_000559, Prestwick3_000559, Lopac-B-9308, Lopac0_000165, BSPBio_000637, BPBio1_000701, GTPL7625, orb1298370, SCHEMBL2125882, SCHEMBL29382551, SCHEMBL30027453, CHEBI:92310, GLXC-04901, HMS3260B11, N-[4-(4-(2-Methoxyphenyl)piperazinyl)butyl]-2-naphthamide, PMA77692, Tox21_500165, BDBM50119380, BP897?, DO 897, EBC-47505, AKOS040759665, BP897, >98% (HPLC), solid, CCG-204260, LP00165, SDCCGSBI-0050153.P002, NCGC00015171-01, NCGC00015171-02, NCGC00015171-03, NCGC00015171-04, NCGC00015171-05, NCGC00093649-01, NCGC00093649-02, NCGC00260850-01, DA-51353, TS-09948, HY-114085, CS-0064984, EU-0100165, B 9308, H27492, EN300-20599896, L000139, Q4836245, SR-01000075725-1, BRD-K17378184-300-03-4, BRD-K17378184-300-05-9, Z2724205613, Naphthalene-2-carboxylic acid {4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-butyl}-amide
Theoretical properties:
molecular_formula: C26H31N3O2
molecular_weight: 417.5 g/mol
exact_mass: 417.24162724 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 8
heavy_atom_count: 31
topological_polar_surface_area: 44.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: N-[4-[4-(2-methoxyphenyl)-1-piperazinyl]butyl]-2-naphthalenecarboxamide is a naphthalenecarboxamide.
chembl: BP-897 is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: BP-897 is a drug used in scientific research which acts as a potent selective dopamine D3 receptor partial agonist with an in vitro intrinsic activity of ~0.6 and ~70x greater affinity for D3 over D2 receptors and is suspected to have partial agonist or antagonist activity in vivo. It has mainly been used in the study of treatments for cocaine addiction. A study comparing BP-897 with the potent, antagonistic, and highly D3 selective SB-277,011-A found, "SB 277011-A (1–10 mg/kg) was able to block cue-induced reinstatement of nicotine-seeking, indicating that DRD3 selective antagonism may be an effective approach to prevent relapse for nicotine. In contrast, BP 897 did not block the cue-induced reinstatement of nicotine-seeking or nicotine-taking under the FR5 schedule."
Compound: Imeglimin
SMILES: N1=C(N(C)C)N[C@H](C)N=C1N
InChIKey: GFICWFZTBXUVIG-SCSAIBSYSA-N
Synonyms: Imeglimin, 775351-65-0, DTXSID50228237, EMD-387008, imegliminum, RefChem:147938, DTXCID70150728, (6R)-N4,N4,6-trimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine, (4R)-6-(Dimethylamino)-4-methyl-4,5-dihydro-1,3,5-triazin-2-amine, imeglimina, imeglimine, UU226QGU97, (4R)-6-N,6-N,4-trimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine, Emd 387008, (R)-N2,N2,6-Trimethyl-3,6-dihydro-1,3,5-triazine-2,4-diamine, SCHEMBL2158106, SCHEMBL14868241, SCHEMBL22029979, SCHEMBL29379760, MFCD28968060, CS-1751, NCGC00378621-02, DA-74448, HY-14771, NS00072078, Q6003719, BRD-K55822903-003-01-8, (4R)-N6,N6,4-trimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine, (6S)-1,6-Dihydro-N2,N2,6-trimethyl-1.3.5triazine-2,4-diamine, (6R)-N~2~,N~2~,6-Trimethyl-3,6-dihydro-1,3,5-triazine-2,4-diamine
Theoretical properties:
molecular_formula: C6H13N5
molecular_weight: 155.20 g/mol
exact_mass: 155.11709544 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 11
topological_polar_surface_area: 66 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: IMEGLIMIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Imeglimin (EMD- 387008,PXL- 008,RVT-1501, brand name Twymeeg) is an oral anti-diabetic medication.  It was approved for use in Japan in June 2021.
It is an oxidative phosphorylation blocker that acts to inhibit hepatic gluconeogenesis, increase muscle glucose uptake, and restore normal insulin secretion. It is the first approved drug of this class of anti-diabetic medication.
Compound: 2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one
SMILES: O=c1c(O)c2c(O)c(O)c(O)cc2ccc1
InChIKey: WDGFFVCWBZVLCE-UHFFFAOYSA-N
Synonyms: 2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one, CHEBI:8647, 2,3,4,6-Tetrahydroxy-5H-benzocycloheptene-5-one, NSC-35676, NSC-646653, 2,3,4,5-tetrahydroxybenzo[7]annulen-6-one, 2,3,4,5-tetrahydroxybenzo(7)annulen-6-one, 2,3,4,6-tetrahydroxybenzo(7)annulen-5-one, 2,3,4,6-tetrahydroxybenzo[7]annulen-5-one, 2,3,4,6-tetrahydroxy-5H-benzo(7)annulen-5-one, RefChem:177322, DTXCID40127927, 209-324-9, 2,3,4,6-Tetrahydroxy-5H-benzocyclohepten-5-one, 569-77-7, DTXSID40205436, L3Z7U4N28P, Purpurogallin, Purpurogalline, MLS000738105, SMR000393869, CHEMBL66953, NSC35676, 5H-Benzocyclohepten-5-one, 2,3,4,6-tetrahydroxy-, NSC646653, 2,3,4,6-Tetrahydroxy-5H-benzo[a]cyclohepten-5-one, SR-01000759730, Hit compound, 2, Spectrum_000348, SpecPlus_000311, Spectrum2_000582, Spectrum3_000692, Spectrum4_001547, Spectrum5_000114, Oprea1_685478, SCHEMBL33853, BSPBio_002443, KBioGR_002014, KBioSS_000828, SPECTRUM210505, DivK1c_006407, SPBio_000424, SCHEMBL29481120, SCHEMBL29669714, BDBM50647, cid_5281571, KBio1_001351, KBio2_000828, KBio2_003396, KBio2_005964, KBio3_001663, GLXC-01747, HMS1923C07, HMS2764L19, KUC106430N, ALBB-023660, BBL027451, BDBM50088360, CCG-38505, STL372771, AKOS000276797, EBC-465087, FP75361, FS-5462, KSC-12-239, SDCCGMLS-0066536.P001, NCGC00095229-01, NCGC00095229-02, NCGC00095229-03, NCGC00095229-04, NCGC00178652-01, 2,3,4,5-tetrahydroxy-6-benzo[7]annulenone, 2,3,4,5-tetrahydroxybenzocyclohepten-6-one, NS00033622, ST45021944, C09964, 2,7,8,9-tetrahydroxybenzo[a][7]annulen-1-one, 5H-Benzocyclohepten-5-one,3,4,6-tetrahydroxy-, F373683, 2,3,4,5-tetrakis(oxidanyl)benzo[7]annulen-6-one, SR-01000759730-2, SR-01000759730-3, 5H-Benzocyclohepten-5-one, 2,3,4,6-tetrahydroxy- [, BRD-K31023358-001-02-4, BRD-K31023358-001-06-5, BRD-K31023358-001-10-7, BRD-K31023358-001-16-4, 2,3,4,6-Tetrahydroxy-5H-benzo[a]cyclohepten-5-one #
Theoretical properties:
molecular_formula: C11H8O5
molecular_weight: 220.18 g/mol
exact_mass: 220.03717335 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 0
heavy_atom_count: 16
topological_polar_surface_area: 98 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Purpurogallin is a cyclic ketone that is 5H-benzocycloheptene bearing an oxo group at position 5 and hydroxy groups at positions 2, 3, 4 and 6. It has a role as an antioxidant, an antibacterial agent, an EC 1.17.3.2 (xanthine oxidase) inhibitor and a protective agent. It is a tetrol, a member of phenols and a cyclic ketone. It derives from a hydride of a 5H-benzocycloheptene.
chebi: A cyclic ketone that is 5<em>H</em>-benzocycloheptene bearing an oxo group at position 5 and hydroxy groups at positions 2, 3, 4 and 6.
chembl: PURPUROGALLIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: C1(=CCCC(C1/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)(C)C)C
InChIKey: WGIYGODPCLMGQH-BXOLYSJBSA-N
Theoretical properties:
Physical properties:
Descriptions:
SMILES: O=C(O[C@@H](C[N+](C)(C)C)CC(=O)[O-])CC.O=C([O-])C[NH3+]
InChIKey: UXXCWGVLNFBBAY-DDWIOCJRSA-N
Theoretical properties:
molecular_formula: C12H24N2O6
molecular_weight: 292.33 g/mol
exact_mass: 292.16343649 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 6
heavy_atom_count: 20
topological_polar_surface_area: 134 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 2
Physical properties:
Descriptions:
Compound: 24159-07-7
SMILES: O=c1n(cnc2c1cccc2)CC(=O)C[C@H]3NCCC[C@@H]3O
InChIKey: FWVHWDSCPKXMDB-CABCVRRESA-N
Synonyms: 24159-07-7, CHEMBL322782, 3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl}quinazolin-4(3H)-one, Ferbifrugin, Dichroin, .beta.-Dichroine, 3-(3-((2R,3S)-3-hydroxypiperidin-2-yl)-2-oxopropyl)quinazolin-4(3H)-one, NSC 315535, 9SF, .BETA.-DICHROIN, FEBRIFUGINE [MI], UNII-89UWD0FH2I, orb104700, TRANS-(+)-FEBRIFUGINE, orb3141504, SCHEMBL9542831, HY-N2384, BDBM50606503, AKOS040760109, EBC-618504, 3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl}-3,4-dihydroquinazolin-4-one, AC-34102, DA-63399, MS-24342, CS-0022587, (E)-3-(3-(3-Hydroxy-2-piperidinyl)acetonyl)-4-(3H)-quinazolinone, (E)-3-(3-(3-Hydroxy-2-piperidinyl)-2-oxopropyl)-4(3H)-quinazolinone, trans-3-(beta-Keto-gamma-(3-hydroxy-2-piperidyl)propyl)-4-quinazolone, 3-(3-((2R,3S)-3-HYDROXY-2-PIPERIDINYL)-2-OXOPROPYL)-4(3H)-QUINAZOLINONE, 4(3H)-Quinazolinone, 3-(3-(3-hydroxy-2-piperidinyl)-2-oxopropyl)-, (2S-trans)-
Theoretical properties:
molecular_formula: C16H19N3O3
molecular_weight: 301.34 g/mol
exact_mass: 301.14264148 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 22
topological_polar_surface_area: 82 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: Civil–Military Cooperation (CIMIC) involves military commanders establishing connections with civilian agencies in operational theaters.
Compound: FBPO
SMILES: O=c1c2c(occ1)cc3occc3c2
InChIKey: QBCCGEPNFFWJOU-UHFFFAOYSA-N
Synonyms: FBPO, furanochromone, 67777-61-1, furo[3,2-g]chromen-5-one, 5H-Furo(3,2-g)(1)benzopyran-5-one, 5H-Furo[3,2-g][1]benzopyran-5-one, 9KW282SZD5, CHEBI:137443, DTXSID30987113, furo(3,2-g)chromen-5-one, RefChem:103572, DTXCID001414282, 5h-furo[3,2-g]chromen-5-one, furanochromones, UNII-9KW282SZD5, orb2814866, SCHEMBL11036797, SCHEMBL14157166, SCHEMBL29621714, CHEBI:173072, Q3754733
Theoretical properties:
molecular_formula: C11H6O3
molecular_weight: 186.16 g/mol
exact_mass: 186.031694049 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 14
topological_polar_surface_area: 39.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Furanochromone is an organic heterotricyclic compound that is chromone which is ortho-fused to a furan ring and its substituted derivatives thereof. It is a member of chromones, an organic heterotricyclic compound and an oxacycle.
chebi: A member of the class of furanochromones that is 5<em>H</em>-furo[3,2-<em>g</em>][1]benzopyran carrying an oxo group a position 5.
wikipedia: Timothy Commerford (born February 26, 1968) is an American musician, singer, and songwriter, best known as the bassist and backing vocalist for the rap rock band Rage Against the Machine and the supergroups Audioslave and Prophets of Rage. Since 2013 and 2015, respectively, he has also been the lead singer and bassist of the bands Future User and Wakrat.
He was ranked eighth on Paste magazine's list of "20 Underrated Bass Guitarists" in 2014.