JAZL/ChemGist-CHON huggingface dataset:
Compound: Furil
SMILES: O=C(c1occc1)C(=O)c2occc2
InChIKey: SXPUVBFQXJHYNS-UHFFFAOYSA-N
Synonyms: Furil, 492-94-4, alpha-Furil, Ethanedione, di-2-furanyl-, 3AFE4C3P1F, DTXSID3049413, NSC-5561, DTXCID2029373, RefChem:555722, 207-766-7, 1,2-di(furan-2-yl)ethane-1,2-dione, Bipyromucyl, a-furil, 2,2'-Furil, Bipryomucyl, Di-2-furylglyoxal, Difuranylglyoxal, 1,2-di-2-furyl-1,2-ethanedione, 1,2-bis(furan-2-yl)ethane-1,2-dione, Di-2-furanylethanedione, bis(furan-2-yl)ethane-1,2-dione, 1,2-di-2-furylethane-1,2-dione, MFCD00003241, .alpha.-Furil, NSC 5561, 1,2-di(2-furyl)ethane-1,2-dione, 1,2-ethanedione, 1,2-di-2-furanyl-, CHEMBL371181, EINECS 207-766-7, UNII-3AFE4C3P1F, BRN 0383882, Difuroyl, AI3-02546, 1,2-bis(2-furyl)ethane-1,2-dione, 2,2-Furil, Furil, 98%, SCHEMBL15233, 5-19-05-00134 (Beilstein Handbook Reference), WLN: T5OJ BVV- BT5OJ, NSC5561, WLZ4049, Di(furan-2-yl)ethane-1,2-dione, ALBB-031647, Tox21_202835, BBL023427, BDBM50171927, EBC-04001, SBB008822, STL069544, AKOS001053241, DS-3337, FF70260, 1,2-Di-furan-2-yl-ethane-1,2-dione, 1,2-Di(2-furyl)-1,2-ethanedione #, NCGC00260381-01, 1,2-bis(furan-2-yl)-ethane-1,2-dione, AC-18329, CAS-492-94-4, SY048634, DB-022456, CS-0155533, F0078, NS00031884, ST45053305, EN300-17359, D81880, 10.14272/SXPUVBFQXJHYNS-UHFFFAOYSA-N.1, F358195, SR-01000389306, doi:10.14272/SXPUVBFQXJHYNS-UHFFFAOYSA-N.1, Q4734902, SR-01000389306-1, Z56922123, F0347-3076, InChI=1/C10H6O4/c11-9(7-3-1-5-13-7)10(12)8-4-2-6-14-8/h1-6
Theoretical properties:
molecular_formula: C10H6O4
molecular_weight: 190.15 g/mol
exact_mass: 190.02660867 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 14
topological_polar_surface_area: 60.4 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: Yūko Miyamura (宮村 優子, Miyamura Yūko; born December 4, 1972), also known by her nickname Miyamū (みやむー), is a Japanese actress, voice actress, singer and sound director. She played Kazuha Toyama in Detective Conan, Casca in Berserk and Asuka Langley Soryu in Neon Genesis Evangelion.
Compound: Salutaridine
SMILES: O=C1C(OC)=C[C@]23c4c(O)c(OC)ccc4C[C@H](C2=C1)N(C)CC3
InChIKey: GVTRUVGBZQJVTF-YJYMSZOUSA-N
Synonyms: Salutaridine, Floripavine, 1936-18-1, (-)-Sinoacutine, 7X10PRH74D, CHEBI:17225, DTXSID60941041, 4-Hydroxy-3,6-dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-7-one, Morphinan-7-one, 5,6,8,14-tetradehydro-4-hydroxy-3,6-dimethoxy-17-methyl-, 5,6,8,14-Tetradehydro-4-hydroxy-3,6-dimethoxy-17-methyl-morphinan-7-one, (1S,9R)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-12-one, (1S,9R)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azatetracyclo(7.5.3.01,10.02,7)heptadeca-2(7),3,5,10,13-pentaen-12-one, RefChem:181016, DTXCID501369490, Sinoacutine, (+)-salutaridine, UNII-7X10PRH74D, Floripavine; (+)-Salutaridine; Salutaridin; 5,6,8,14-Tetradehydro-4-hydroxy-3,6-dimethoxy-17-methylmorphinan-7-one, SALUTARIDIN, SALUTARIDINE [MI], SALUTARIDINE, (+)-, SCHEMBL563455, CHEMBL404097, SCHEMBL31237257, HSDB 8325, GVTRUVGBZQJVTF-YJYMSZOUSA-N, BDBM50378615, AKOS040753908, NS00094132, C05179, Q7406319
Theoretical properties:
molecular_formula: C19H21NO4
molecular_weight: 327.4 g/mol
exact_mass: 327.14705815 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 24
topological_polar_surface_area: 59 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Rods from ethyl acetate
color: Rods from ethyl acetate
melting_point: 197-198 °C
Descriptions:
pubchem: Salutaridine is a morphinane alkaloid from the opium poppy, in which the 5,6,8,14-tetradehydromorphinan-7-one skeleton is substituted at position 4 by a hydroxyl group, positions 3 and 6 by methoxy groups and position N17 by a methyl group. An intermediate in the biosynthesis of narcotic analgesics such as morphine and codeine. It has a role as a metabolite and an anti-HBV agent. It is a conjugate base of a salutaridinium(1+). It derives from a hydride of a morphinan.
chebi: A morphinane alkaloid from the opium poppy, in which the 5,6,8,14-tetradehydromorphinan-7-one skeleton is substituted at position 4 by a hydroxyl group, positions 3 and 6 by methoxy groups and position <em>N</em>17 by a methyl group. An intermediate in the biosynthesis of narcotic analgesics such as morphine and codeine.
chembl: SALUTARIDINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Salutaridine, also known as floripavine, is an alkaloid that is present in the morphinan alkaloid pathway of opium poppy, Papaver somniferum.
Compound: Verdamycin
SMILES: O1C(=CC[C@H]([C@H]1O[C@H]2[C@H](O)[C@@H](O[C@H]3OC[C@@](O)(C)[C@@H]([C@H]3O)NC)[C@H](N)C[C@@H]2N)N)[C@@H](N)C
InChIKey: XUSXOPRDIDWMFO-CTMSJIKGSA-N
Synonyms: Verdamycin, SCHEMBL18104419, O-3-Deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1-6-)-O-(2,6-diamino-2,3,4,6,7-pentadeoxy-beta-L-threo-hept-4-enopyranosyl-(1-4))-2-deoxy-D-streptamine, (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[[(2S,3R)-3-amino-6-[(1S)-1-aminoethyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol, (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[[(2S,3R)-3-amino-6-[(1S)-1-aminoethyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-cyclohexoxy]-5-methyl-4-(methylamino)tetrahydropyran-3,5-diol
Theoretical properties:
molecular_formula: C20H39N5O7
molecular_weight: 461.6 g/mol
exact_mass: 461.28494860 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 8
hydrogen_bond_acceptor_count: 12
rotatable_bond_count: 6
heavy_atom_count: 32
topological_polar_surface_area: 214 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 6413-10-1
SMILES: O=C(OCC)CC1(OCCO1)C
InChIKey: XWEOGMYZFCHQNT-UHFFFAOYSA-N
Synonyms: 6413-10-1, Fructone, 1,3-Dioxolane-2-acetic acid, 2-methyl-, ethyl ester, Ethyl 2-methyl-1,3-dioxolane-2-acetate, Ethyl acetoacetate ethylene ketal, Ethyl acetoacetate 3-ethylene acetal, Ethyl 3-oxobutyrate ethylene ketal, APPLINAL, Ethyl acetoacetate ethyleneglycol ketal, G5EXI4NID0, NSC 6537, NSC-6537, EINECS 229-114-0, Ethylacetoacetate ethyleneglycol ketal, 2-Methyl-1,3-dioxolane-2-acetic acid ethyl ester, BRN 0130164, Ethyl acetoacetate ethylene glycol ketal, AI3-06368, DTXSID3041241, FEMA NO. 4477, EC 229-114-0, ETHYL 3-OXOBUTYRATE ETHYLENE GLYCOL KETAL, 5-19-07-00231 (Beilstein Handbook Reference), 2-METHYL-2-((ETHOXYCARBONYL)METHYL)-1,3-DIOXOLANE, (2-METHYL-1,3-DIOXOLAN-2-YL)ACETIC ACID ETHYL ESTER, RefChem:596068, DTXCID1021241, 229-114-0, ethyl 2-(2-methyl-1,3-dioxolan-2-yl)acetate, Ethyl (2-methyl-1,3-dioxolan-2-yl)acetate, MFCD00152488, Ethyl acetoacetate ethylene acetal, 2-(2-Methyl-1,3-dioxolan-2-yl)acetic Acid Ethyl Ester, Apple ketal, UNII-G5EXI4NID0, Fructone, analytical standard, SCHEMBL180341, ethyl 3,3-ethylendioxybutyrate, ethyl 3,3-ethylenedioxybutanoate, NSC6537, ethyl 2-methyldioxolan-2-ylacetate, ALBB-022311, AKOS005266777, CS-W005344, DS-16454, SY014722, CAS 6413-10-1, DB-007464, E0929, NS00006798, EN300-139183, Ethyl (2-methyl-1,3-dioxolan-2-yl)acetate #, F209638, Q1879409, (2-methyl-[1,3]dioxolan-2-yl)-acetic acid ethyl ester, F8889-6786
Theoretical properties:
molecular_formula: C8H14O4
molecular_weight: 174.19 g/mol
exact_mass: 174.08920892 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 12
topological_polar_surface_area: 44.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
density: 1.083-1.091 (20Â°)
solubility: Very slightly soluble in water
Descriptions:
wikipedia: Fructone is the organic compound with the formula CH3C(O2C2H4)CH2CO2C2H5  It is the ketal derived from the condensation of ethyl acetoacetate and ethylene glycol.  Also known as apple ketal and applinal, it has a fruity, apple-like smell with pineapple, strawberry, and woody aspects reminiscent of pine trees (described as "sweet, fruity, apple, green, tropical, plum, woody").  It is a commercial fragrance.
SMILES: N#CN/C(=N/C(C(C)(C)C)C)/Nc1ccncc1
InChIKey: IVVNZDGDKPTYHK-UHFFFAOYSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: PINACIDIL ANHYDROUS is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
Compound: Iceane
SMILES: C12C3CC4CC(C3)C(C1)CC4C2
InChIKey: KZNNISMAUNEBPT-UHFFFAOYSA-N
Synonyms: Iceane, Decahydro-2,7:3,6-dimethanonaphthalene, 53283-19-5, QV8UUF9ZUY, DTXSID70344261, RefChem:1083005, DTXCID80295336, 2,7:3,6-Dimethanonaphthalene, decahydro-, Wurtzitane, Tetracyclo[5.3.1.12,6.04,9]dodecane, SCHEMBL29375555, KZNNISMAUNEBPT-UHFFFAOYSA-N, DB-307800, Tetracyclo[4.4.0.13,9.14,8]dodecane, Q2855757
Theoretical properties:
molecular_formula: C12H18
molecular_weight: 162.27 g/mol
exact_mass: 162.140850574 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 12
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Iceane is a saturated polycyclic hydrocarbon with formula C12H18. It has a cage-like molecular structure, whose carbon skeleton can be viewed as three fused cyclohexane rings in the boat conformation; or as two such rings in the chair conformation, connected by three parallel axial bonds. The spatial arrangement of carbon atoms in iceane is the lonsdalite crystalline structure.
The name "iceane" was proposed by the chemist Louis Fieser about a decade before the compound was first prepared. He was carrying out studies on the arrangement of water molecules in ice, when it occurred to him that there could exist a stable hydrocarbon with the above structure.
It is also referred to as wurtzitane, due to its similarity to the wurtzite crystal structure; however, the name "iceane" has precedence.
Compound: Cgs 20625
SMILES: O=c1n([nH]c2c1cnc3c2CCCCC3)-c4ccc(OC)cc4
InChIKey: UBLXQFIFWUEVGJ-UHFFFAOYSA-N
Synonyms: Cgs 20625, 111205-55-1, Cgs-20625, UNII-K9Q4R9S81O, 2-(4-Methoxyphenyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]pyrazolo[3,4-d]pyridin-3(2H)-one, 4-(4-methoxyphenyl)-3,4,8-triazatricyclo[7.5.0.02,6]tetradeca-1,6,8-trien-5-one, 5,6,7,8,9,10-Hexahydro-2-(4-methoxyphenyl)cyclohepta[b]pyrazolo[3,4-d]pyridin-3(2H)-one, Cyclohepta[b]pyrazolo[3,4-d]pyridin-3(2H)-one,5,6,7,8,9,10-hexahydro-2-(4-methoxyphenyl)-, K9Q4R9S81O, Cyclohepta(b)pyrazolo(3,4-d)pyridin-3(2H)-one, 5,6,7,8,9,10-hexahydro-2-(4-methoxyphenyl)-, 2-(4-methoxyphenyl)-1,6,7,8,9,10-hexahydrocyclohepta[b]pyrazolo[3,4-d]pyridin-3(2h)-one, orb1704620, SCHEMBL9691852, CHEMBL1395823, SCHEMBL17236323, BDBM84993, CHEBI:93192, DTXSID30912046, HMS3269G13, HMS3413O20, HMS3677O20, LSM-3520, EX-A14419, AKOS024457117, NCGC00159576-01, DA-72129, MS-32683, HY-106316, CS-0025570, Q5010987, BRD-K68103045-001-01-1, BRD-K68103045-001-02-9
Theoretical properties:
molecular_formula: C18H19N3O2
molecular_weight: 309.4 g/mol
exact_mass: 309.147726857 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 23
topological_polar_surface_area: 54.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: LSM-3520 is a member of pyrazoles and a ring assembly.
wikipedia: CGS-20625 is an anxiolytic drug used in scientific research. It has similar effects to benzodiazepine drugs, but is structurally distinct and so is classed as a nonbenzodiazepine anxiolytic. It produces anxiolytic and anticonvulsant effects, but with no sedative effects even at high doses, and no significant muscle relaxant effects. It is orally active in humans, but with relatively low bioavailability.
CGS-20625 is a positive allosteric modulator at several GABAA receptors types. Due to its alicyclic moiety potency at γ1 subunit, containing receptor types is more pronounced for CGS-20625 compared to benzodiazepines. γ1 subunits are expressed at higher levels in the central amygdala.
Compound: Mutisianthol
SMILES: Oc1c(cc2[C@H](C=C(C)C)C[C@H](c2c1)C)C
InChIKey: SVNPNOPENVFTBB-ZYHUDNBSSA-N
Synonyms: Mutisianthol, 70855-59-3, F69DJ259PV, DTXSID20479072, (1S,3R)-2,3-Dihydro-3,6-dimethyl-1-(2-methyl-1-propen-1-yl)-1H-inden-5-ol, RefChem:905728, DTXCID90429882, (1R,3S)-3,6-dimethyl-1-(2-methylprop-1-enyl)-2,3-dihydro-1H-inden-5-ol, (+)-Mutisianthol, Mutisianthol, (+)-, UNII-F69DJ259PV, (1S,3R)-3,6-dimethyl-1-(2-methylprop-1-enyl)-2,3-dihydro-1H-inden-5-ol, 1H-Inden-5-ol, 2,3-dihydro-3,6-dimethyl-1-(2-methyl-1-propen-1-yl)-, (1S,3R)-, 1H-Inden-5-ol, 2,3-dihydro-3,6-dimethyl-1-(2-methyl-1-propenyl)-, (1S,3R)-, 1H-Inden-5-ol, 2,3-dihydro-3,6-dimethyl-1-(2-methyl-1-propenyl)-, trans-(+)-, SCHEMBL29610234, CHEBI:192855, (1S,3R)-3,6-dimethyl-1-(2-methylprop-1-en-1-yl)-2,3-dihydro-1H-inden-5-ol, Q6943974
Theoretical properties:
molecular_formula: C15H20O
molecular_weight: 216.32 g/mol
exact_mass: 216.151415257 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 16
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Mutisianthol is a member of indanes.
wikipedia: Mutisianthol is a sesquiterpene compound found in Mutisia homoeantha. It was first isolated by Bohlmann et al. in 1979.
Compound: Tetrahydroharman
SMILES: N1C(c2[nH]c3ccccc3c2CC1)C
InChIKey: LPIJOZBIVDCQTE-UHFFFAOYSA-N
Synonyms: Tetrahydroharman, 2506-10-7, Methtryptoline, 1-Methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole, Tetrahydroharmane, Eleagnine, 1,2,3,4-Tetrahydroharmane, 2,3,4,9-tetrahydro-1-methyl-1H-pyrido[3,4-b]indole, 1,2,3,4-Tetrahydroharman, Harman, 1,2,3,4-tetrahydro-, W6CLK26X7V, NSC 92525, NSC-92525, 1-Methyl-1,2,3,4-tetrahydro-.beta.-carboline, DTXSID901027440, EINECS 219-711-4, 2,3,4,9-Tetrahydro-1-methyl-1H-pyrido(3,4-b)indole, 1H-Pyrido(3,4-b)indole, 2,3,4,9-tetrahydro-1-methyl-, 1-METHYL-2,3,4,9-TETRAHYDRO-1H-PYRIDO(3,4-B)INDOLE, 1H-Pyrido[3,4-b]indole, 2,3,4,9-tetrahydro-1-methyl-, tetrohydroharmane, RefChem:897183, 1-methyl-1,2,3,4-tetrahydro-beta-carboline, (+-)-TETRAHYDROHARMAN, (+-)-TETRAHYDROHARMANE, DTXCID40893276, 1-methyl-1,2,3,4-tetrahydro--beta-carboline, (+-)-1-METHYL-1,2,3,4-TETRAHYDRO-BETA-CARBOLINE, (+-)-1-METHYL-1,2,3,4-TETRAHYDRO-.BETA.-CARBOLINE, 1H-Pyrido(3,4-b)indole, 2,3,4,9-tetrahydro-1-methyl-(8CI), 1H-Pyrido(3,4-b)indole, 2,3,4,9-tetrahydro-1-methyl-(8CI)(9CI), 219-711-4, dl-eleagnin, 1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline, 1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole, MFCD00046879, CHEMBL440524, 1-methyl-1,2,3,4-tetrahydrobeta-carboline, DL-Tetrahydroharman, 1,3,4-Tetrahydroharman, 1,3,4-Tetrahydroharmane, UNII-W6CLK26X7V, Harman,2,3,4-tetrahydro-, NCIOpen2_001385, Oprea1_069935, Oprea1_717157, (.+/-.)-Tetrahydroharmane, orb2815753, SCHEMBL7018798, (+/-)-TETRAHYDROHARMAN, (+/-)-TETRAHYDROHARMANE, NSC92525, 1-Methyltetrahydro-.beta.-carboline, 1H-Pyrido(3,4-b)indole, 2,3,4,9-tetrahydro-1-methyl-, (+-)-, BDBM50132092, SBB007400, STK724371, .beta.-Carboline, 1-methyltetrahydro, AKOS000274320, AKOS016300451, EBC-182239, FE65791, MS-3709, SB45840, ST039153, CS-0249214, EU-0013732, NS00045881, EN300-42800, 1-Methyl-2,3,4,9-tetrahydro-1H-ss-carboline, G86684, SR-01000505230, 1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline #, Q7706553, SR-01000505230-1, F1983-0033, Z204323524, (+/-)-1-METHYL-1,2,3,4-TETRAHYDRO-.BETA.-CARBOLINE
Theoretical properties:
molecular_formula: C12H14N2
molecular_weight: 186.25 g/mol
exact_mass: 186.115698455 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 14
topological_polar_surface_area: 27.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: TETRAHYDROHARMAN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Tetrahydroharman, or tetrahydroharmane, also known as 1-methyl-1,2,3,4-tetrahydro-β-carboline, is a β-carboline and general name for one of two isomers:

(1S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
Calligonine ((1R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole)
Calligonine is a major alkaloid constituent of the roots of Calligonum minimum and the bark of Elaeagnus angustifolia. When taken internally, it has the effect of substantially lowering blood pressure for an extended period of time, similar to reserpine.
SMILES: O1[C@]2(C(C(C[C@@H](C2)O)(C)C)=C[C@@H]1\C(=C/C=C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@H]3C(=C[C@H](O)CC3(C)C)C)/C)/C)/C)\C)C
InChIKey: JRHJXXLCNATYLS-CAJGXDSUSA-N
Theoretical properties:
Physical properties:
Descriptions:
SMILES: O1[C@@]2(/C=C/C(=C\C=C\C(=C/C=C/C=C(/C=C/C=C(\C=C\[C@@]34O[C@@]3(C[C@H](CC4(C)C)O)C)/C)\C)\C)/C)C(C[C@@H](C[C@@]12C)O)(C)C
InChIKey: SZCBXWMUOPQSOX-QUHCBHJISA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: The <i>all</i>-<i>trans</i>-stereoisomer of violaxanthin.
SMILES: O[C@@H]1CC(=C(/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(C1)(C)C)C
InChIKey: ABTRFGSPYXCGMR-MKIGNLACSA-N
Theoretical properties:
Physical properties:
Descriptions:
SMILES: O=C(/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(CCCC1(C)C)C)\C)\C)/C)/C)C
InChIKey: PRDJTOVRIHGKNU-ZWERVMMHSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An apo carotenoid compound arising from oxidative degradation of the β,β-carotene skeleton at the 1'- and 6'-positions.
SMILES: O=C1C=C(\C(=C\C=C(/C=C/C=C(\C=C\C=C\C(=C\C=C\C(=C\C=C/2\C(=CC(=O)CC2(C)C)C)\C)\C)/C)\C)\C(C1)(C)C)C
InChIKey: VWXMLZQUDPCJPL-IIFBHOQJSA-N
Theoretical properties:
Physical properties:
Descriptions:
SMILES: O=C(OCC)/C(=C/C=C/C(=C/C=C/C=C(\C=C\C=C(/C=C/C1=C(CCCC1(C)C)C)\C)/C)/C)/C
InChIKey: GIRXTOSJOKKBHO-GAISLSTMSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: Tetraphenylcyclopentadienone
SMILES: O=C1C(c2ccccc2)=C(c3ccccc3)C(=C1c4ccccc4)c5ccccc5
InChIKey: PLGPSDNOLCVGSS-UHFFFAOYSA-N
Synonyms: Tetraphenylcyclopentadienone, 479-33-4, Tetracyclone, Tetracyclon, 2,4-Cyclopentadien-1-one, 2,3,4,5-tetraphenyl-, Cyclone (compound), 2,3,4,5-Tetraphenyl-2,4-cyclopentadien-1-one, E8CT23P8WP, NSC-2060, NSC-243761, RefChem:897403, 207-530-3, 2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one, 2,3,4,5-Tetraphenylcyclopenta-2,4-dienone, Cyclone, Tetraphenyl-2,4-cyclopentadien-1-one, MFCD00001407, 2,3,4,5-Tetraphenylcyclopentadienone, C29H20O, NSC 2060, tetraphenylcyclopenta-2,4-dien-1-one, 2,3,4,5-Tetraphenyl-2,4-cyclopentadienone, 2, 2,3,4,5-tetraphenyl-, 2,4,5-Tetraphenylcyclopentadienone, 2,4,5-Tetraphenyl-2,4-cyclopentadienone, EINECS 207-530-3, AI3-22092, UNII-E8CT23P8WP, tetraphenyl cyclopentadienone, tetraphenylcyclopenta-dienone, Oprea1_165374, ghl.PD_Mitscher_leg0.162, SCHEMBL516326, Cyclopentadienone, tetraphenyl-, CHEMBL4534655, DTXSID1060059, NSC2060, CHEBI:188913, Tetraphenylcyclopentadienone, 98%, BBL100010, NSC220314, NSC243761, STK363114, AKOS000813949, NSC-220314, NCGC00341026-01, BS-53393, SY048438, DB-051487, CS-0072157, NS00031741, ST50826307, D70532, EN300-265719, AB01331940-02, AC-907/25014396, F449877, 2,3,4,5-Tetraphenyl-2,4-cyclopentadien-1-one #, Q2661932, InChI=1/C29H20O/c30-29-27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)28(29)24-19-11-4-12-20-24/h1-20
Theoretical properties:
molecular_formula: C29H20O
molecular_weight: 384.5 g/mol
exact_mass: 384.151415257 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 4
heavy_atom_count: 30
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Tetraphenylcyclopentadienone is a stilbenoid.
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Tetraphenylcyclopentadienone is an organic compound with the formula (C6H5C)4C4C=O. It is classified as a cyclic dienone. It is a dark purple to black crystalline solid that is soluble in organic solvents.  It is an easily made building block for many organic and organometallic compounds.
Compound: 1,2,3,4-Tetraphenylnaphthalene
SMILES: c1(c(c(c2ccccc2c1-c3ccccc3)-c4ccccc4)-c5ccccc5)-c6ccccc6
InChIKey: UCTTYTFENYGAPP-UHFFFAOYSA-N
Synonyms: 1,2,3,4-Tetraphenylnaphthalene, 751-38-2, Naphthalene, 1,2,3,4-tetraphenyl-, AQ533SQ362, NSC 63121, NSC-63121, UNII-AQ533SQ362, 1,2,3,4 Tetraphenylnaphthalene, DTXSID90226070, RefChem:71332, DTXCID90148561, Naphthalene, 1,2,3,4tetraphenyl, 623-131-0, UCTTYTFENYGAPP-UHFFFAOYSA-N, NSC63121, C34H24, SCHEMBL3510428, SCHEMBL27942247, SCHEMBL29772246, MFCD00046418, AKOS015896258, 1,2,3,4-Tetraphenylnaphthalene, 97%, DB-018722, G77639, Q1934549
Theoretical properties:
molecular_formula: C34H24
molecular_weight: 432.6 g/mol
exact_mass: 432.187800766 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 4
heavy_atom_count: 34
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 1,2,3,4-Tetraphenylnaphthalene is a polycyclic aromatic hydrocarbon commonly prepared in the undergraduate teaching laboratory as an introduction to the Diels-Alder reaction, in this case between benzyne, which acts as the dienophile, (generated in situ) and tetraphenylcyclopentadienone, which acts as the diene. It has two crystalline forms, and therefore has two different melting points.