JAZL/ChemGist-CHON huggingface dataset:
Compound: BENZOXAZOLE
SMILES: o1c2c(cccc2)nc1
InChIKey: BCMCBBGGLRIHSE-UHFFFAOYSA-N
Synonyms: BENZOXAZOLE, 273-53-0, 1,3-Benzoxazole, 1-Oxa-3-azaindene, 1-Oxa-3-aza-1H-indene, Benzoxazoles, J233Y1I55I, NSC-3982, DTXSID8059768, CHEBI:38814, RefChem:388827, DTXCID5037654, CHEBI:46700, 205-988-9, BENZO[D]OXAZOLE, USAF EK-5017, MFCD00005765, Benzooxazole, NSC 3982, EINECS 205-988-9, UNII-J233Y1I55I, AI3-05743, NSC3982, Benzoxazole, 98%, 1,3-Benzoxazole #, SCHEMBL2223, SCHEMBL5739, SCHEMBL7903, WLN: T56 BN DOJ, SCHEMBL23760, SCHEMBL29650, SCHEMBL30243, SCHEMBL449019, SCHEMBL449146, SCHEMBL449332, SCHEMBL449606, SCHEMBL450391, SCHEMBL451671, SCHEMBL452118, SCHEMBL452230, SCHEMBL452537, SCHEMBL455413, CHEMBL451894, orb3029980, SCHEMBL2724328, SCHEMBL5398832, Fr14519, AKOS000119993, CS-W004722, PS-3680, DB-029474, B0095, NS00028287, EN300-20396, H10149, F078910, Q761111, InChI=1/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5
Theoretical properties:
molecular_formula: C7H5NO
molecular_weight: 119.12 g/mol
exact_mass: 119.037113783 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 9
topological_polar_surface_area: 26 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.24 [mmHg]
Descriptions:
pubchem: 1,3-benzoxazole is a benzoxazole in which the benzene ring is fused to a 1,3-oxazole ring across positions 4 and 5. It is a mancude organic heterobicyclic parent and a member of 1,3-benzoxazoles.
chebi: A benzoxazole in which the benzene ring is fused to a 1,3-oxazole ring across positions 4 and 5.
chembl: BENZO[D]OXAZOLE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Benzoxazole is an aromatic organic compound with a molecular formula C7H5NO, a benzene-fused oxazole ring structure, and an odor similar to pyridine. Although benzoxazole itself is of little practical value, many derivatives of benzoxazoles are commercially important.
Being a heterocyclic compound, benzoxazole finds use in research as a starting material for the synthesis of larger, usually bioactive structures. Its aromaticity makes it relatively stable, although as a heterocycle, it has reactive sites which allow for functionalization.
Compound: 1,2-Benzisoxazole
SMILES: o1ncc2c1cccc2
InChIKey: KTZQTRPPVKQPFO-UHFFFAOYSA-N
Synonyms: 1,2-Benzisoxazole, 271-95-4, Benz(d)isoxazole, DTXSID20181567, RefChem:791005, DTXCID60104058, 205-983-1, Benzo[d]isoxazole, 1,2-benzoxazole, Indoxazene, benzisoxazole, 4,5-Benzisoxazole, 1-Oxa-2-aza-1H-indene, MFCD00005852, D879RKM5NQ, Isoindoxazine, 4,5-Benzisoazole, 1,2-benzoisoxazole, EINECS 205-983-1, 1-Oxa-2-azaindene, UNII-D879RKM5NQ, SCHEMBL2724, SCHEMBL8438, SCHEMBL19124, SCHEMBL130357, SCHEMBL130416, SCHEMBL130886, SCHEMBL452158, CHEMBL314871, orb3029477, SCHEMBL1355530, SCHEMBL1487929, SCHEMBL1488061, SCHEMBL4306677, SCHEMBL4307984, SCHEMBL15987636, SCHEMBL17941598, SCHEMBL17941614, SCHEMBL17941619, SCHEMBL29366929, CHEBI:51554, PDK0147, 1,2-Benzisoxazole, >=95.0%, STL570242, AKOS001302541, CCG-321128, SY049298, DB-047182, B0969, CS-0155959, NS00041787, EN300-25961, F048267, Q791818, Z220335556, InChI=1/C7H5NO/c1-2-4-7-6(3-1)5-8-9-7/h1-5, 0R1
Theoretical properties:
molecular_formula: C7H5NO
molecular_weight: 119.12 g/mol
exact_mass: 119.037113783 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 9
topological_polar_surface_area: 26 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 1,2-benzoxazole is a benzoxazole in which the benzene ring is fused to a 1,2-oxazole ring across positions 4 and 5. It is a mancude organic heterobicyclic parent and a member of 1,2-benzoxazoles.
chebi: A benzoxazole in which the benzene ring is fused to a 1,2-oxazole ring across positions 4 and 5.
chembl: BENZO[D]ISOXAZOLE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 1,2-Benzisoxazole is an aromatic organic compound with a molecular formula C7H5NO containing a benzene-fused isoxazole ring structure. The compound itself has no common applications; however, functionalized  benzisoxazoles and benzisoxazoyls have a variety of uses, including pharmaceutical drugs such as some antipsychotics (including risperidone, paliperidone, ocaperidone, and iloperidone) and the anticonvulsant zonisamide.
Its aromaticity makes it relatively stable; however, it is only weakly basic.
Compound: Anthranil
SMILES: o1nc2ccccc2c1
InChIKey: FZKCAHQKNJXICB-UHFFFAOYSA-N
Synonyms: Anthranil, 2,1-Benzisoxazole, 271-58-9, 58GQ20G9W6, NSC-99331, DTXSID00181565, RefChem:558230, DTXCID40104056, 205-980-5, BENZO[C]ISOXAZOLE, 2,1-benzoxazole, Benz(c)isoxazole, MFCD00005806, NSC99331, 2,1-benzoisoxazole, EINECS 205-980-5, Anthranil, 99%, NSC 99331, BENZ(A)ISOXAZOLE, NCIOpen2_002087, SCHEMBL38336, SCHEMBL129670, SCHEMBL130112, SCHEMBL133090, SCHEMBL135755, SCHEMBL175342, UNII-58GQ20G9W6, CHEMBL508432, CHEBI:51555, GEO-00264, AKOS005255306, SY051668, DB-047169, A2337, CS-0143974, NS00028262, ST50984709, T70698, F013425, Q27122650, InChI=1/C7H5NO/c1-2-4-7-6(3-1)5-9-8-7/h1-5
Theoretical properties:
molecular_formula: C7H5NO
molecular_weight: 119.12 g/mol
exact_mass: 119.037113783 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 9
topological_polar_surface_area: 26 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2,1-benzoxazole is a benzoxazole in which the benzene ring is fused to a 1,2-oxazole ring across positions 3 and 4. It is a mancude organic heterobicyclic parent and a member of 2,1-benzoxazoles.
chebi: A benzoxazole in which the benzene ring is fused to a 1,2-oxazole ring across positions 3 and 4.
chembl: BENZO[C]ISOXAZOLE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Anthranil (2,1-benzisoxazole) is an organic compound with a molecular formula C7H5NO, which features a fused benzene-isoxazole bicyclic ring structure. It is an isomer of the more common compounds benzoxazole and benzisoxazole, which have their oxygen atoms located in the 1-position. The locations of the heteroatoms in anthranil results in disrupted aromaticity, making it by far the least stable of the 3 structural isomers.
Compound: 2-(hydroxymethyl)-6-(1H-indol-3-yloxy)oxane-3,4,5-triol
SMILES: O1C(Oc2c3c(cccc3)[nH]c2)C(O)C(O)C(C1CO)O
InChIKey: XVARCVCWNFACQC-UHFFFAOYSA-N
Synonyms: 2-(hydroxymethyl)-6-(1H-indol-3-yloxy)oxane-3,4,5-triol, RefChem:1061866, Uroxanthin, 1h-indol-3-yl hexopyranoside, Indoxyl-beta-D-galactopyranoside, Indikan, Indol-3-yl-beta-D-galactopyranoside, Indican (glucoside), (2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(1H-indol-3-yloxy)tetrahydropyran-3,4,5-triol, SMR000857133, Indican (plant indican), Indoxyl-.beta.-D-glucoside, Indol-3-yl-glucoside, beta-D-, MFCD00047169, (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(1H-indol-3-yloxy)oxane-3,4,5-triol, .beta.-D-Glucopyranoside, 1H-indol-3-yl, Indoxyl b-D-glucoside, Indoxyl-.beta.-D-glucose, beta-indol-3-yl-glucoside, Indol-3-yl-b-D-galactoside, MLS001332547, MLS001332548, CHEMBL1561942, SCHEMBL19146754, SCHEMBL29637137, DTXSID10862015, CHEBI:143543, HMS2234D13, HMS3370M06, NSC87517, AKOS024287260, NCGC00247043-01, NCGC00247043-02, LS-14305, Indole, 3-(.beta.-D-glucopyranosyloxy)-, 47B3D6C6-D718-45FC-92CF-0407A1783356, 2-(hydroxymethyl)-6-(1H-indol-3-yloxy)tetrahydropyran-3,4,5-triol
Theoretical properties:
molecular_formula: C14H17NO6
molecular_weight: 295.29 g/mol
exact_mass: 295.10558726 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 3
heavy_atom_count: 21
topological_polar_surface_area: 115 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: >44.3 [ug/mL] (The mean of the results at pH 7.4)
Descriptions:
pubchem: Beta-indol-3-yl-glucoside is this compound belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. It is a glycoside and a member of indoles.
chebi: This compound belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Dioctyl adipate
SMILES: O=C(OCCCCCCCC)CCCCC(=O)OCCCCCCCC
InChIKey: NEHDRDVHPTWWFG-UHFFFAOYSA-N
Synonyms: Dioctyl adipate, 123-79-5, Dioctyl hexanedioate, Di-n-octyl adipate, Hexanedioic acid, dioctyl ester, Dicaprylyl adipate, Adipic acid, dioctyl ester, 1,6-dioctyl hexanedioate, 2BD76YG9SI, NSC-16201, DTXSID2021606, FEMA NO. 4476, DEHA compound, RefChem:920377, di-2-ethyl-hexyl adipate, DTXCID701606, 204-652-9, Hexanedioic acid, 1,6-dioctyl ester, Hexanedioic acid,1,6-dioctyl ester, NSC 16201, MFCD00072258, dioctyl hexane-1,6-dioate, Adiimoll DO, HSDB 366, EINECS 204-652-9, UNII-2BD76YG9SI, Hexanedioic acid dioctyl ester, AI3-17824, SCHEMBL15509, Dioctyl ester hexanedioic acid, orb1705842, Adipic acid, bis-n-octyl ester, DIOCTYL ADIPATE [WHO-DD], Dioctyl ester of hexanedioic acid, CHEBI:168986, DI-N-OCTYL ADIPATE [HSDB], NSC16201, BBL010773, LMFA07010840, MSK005060, SBB056755, STK584146, AKOS005507485, MSK005060-100T, MSK005060-1000T, AS-62479, DA-72792, HY-116242, CS-0064487, NS00019406, ST50981586, H10660, Di-n-octyl adipate Solution in Toluene, 100ug/mL, Di-n-octyl adipate Solution in Toluene, 1000ug/mL, Q4731704
Theoretical properties:
molecular_formula: C22H42O4
molecular_weight: 370.6 g/mol
exact_mass: 370.30830982 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 21
heavy_atom_count: 26
topological_polar_surface_area: 52.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: COLORLESS OR VERY PALE AMBER LIQUID
color: COLORLESS OR VERY PALE AMBER LIQUID
odor: SLIGHT, AROMATIC SMELL
boiling_point: Normal Boiling Point: 404.84 °C (687 K)
melting_point: 7.49 °C (280.65 K)
density: 1.2145X10+8 kmol/cu m @ 7.49 °C (280.65 K)
solubility: INSOL IN WATER @ 25 °C; INSOL OR VERY SLIGHTLY SOL IN GLYCERINE & GLYCOLS; SOL IN MOST ORGANIC SOLVENTS
vapor_pressure: 0.00000085 [mmHg]
Descriptions:
pubchem: Dioctyl hexanedioate is a carboxylic ester.
wikipedia: Dioctyl adipate (DOA) is an organic compound with the formula (CH2CH2CO2C8H17)2.  It is a colorless oily liquid .  As well as related diesters derived from 2-ethylhexanol, decanol, isodecanol, etc., it is used as a plasticizer.
DEHA is sometimes incorrectly called dioctyl adipate. The abbreviation DOA has also been used for bis(2-ethylhexyl) adipate (CAS # 103-23-1).
Compound: QUINBOLONE
SMILES: O=C1C=C2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@@H](OC5=CCCC5)CC4)(C)CC3)CC2)(C)C=C1
InChIKey: IUVKMZGDUIUOCP-BTNSXGMBSA-N
Synonyms: QUINBOLONE, 2487-63-0, Quinbolona, Quinbolonum, W59598KWLX, DTXSID20179580, RefChem:930469, A14AA06, DTXCID80102071, 17 beta-(1-cyclopenten-1-yloxy)androsta-1,4-dien-3-one, (1S,2R,10R,11S,14S,15S)-14-(cyclopent-1-en-1-yloxy)-2,15-dimethyltetracyclo(8.7.0.0^(2,7).0^(11,15))heptadeca-3,6-dien-5-one, 17beta-(1-Cyclopenten-1-yloxy)androsta-1,4-dien-3-one, (8R,9S,10R,13S,14S,17S)-17-(cyclopenten-1-yloxy)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one, Anabolicum Vister, Quinbolone (1.0mg/ml in Acetonitrile), Quinbolone [USAN:INN], Quinbolonum [INN-Latin], Quinbolona [INN-Spanish], UNII-W59598KWLX, Quinbolone (>90%), QUINBOLONE [MI], QUINBOLONE [INN], Quinbolone (USAN/INN), QUINBOLONE [USAN], QUINBOLONE [MART.], QUINBOLONE [WHO-DD], SCHEMBL148975, 17beta-(1-Cyclopentenyloxy)-1,4-androstadien-3-on, CHEMBL2106999, CHEBI:135488, DB13484, D05674, Q7272085, 17beta-[(Cyclopent-1-en-1-yl)oxy]androsta-1,4-dien-3-one, Androsta-1,4-dien-3-one, 17-(1-cyclopenten-1-yloxy)-, (17beta), ANDROSTA-1,4-DIEN-3-ONE, 17-(1-CYCLOPENTEN-1-YLOXY)-, (17.BETA.), 17-Cyclopenten-1-yloxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
Theoretical properties:
molecular_formula: C24H32O2
molecular_weight: 352.5 g/mol
exact_mass: 352.240230259 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 26
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Quinbolone is a 3-hydroxy steroid. It has a role as an androgen.
chembl: QUINBOLONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Quinbolone (INNTooltip International Nonproprietary Name, USANTooltip United States Adopted Name), sold under the brand names Anabolicum and Anabolvis, is an androgen and anabolic steroid (AAS) which was previously marketed in Italy. It was developed by Parke-Davis as a viable orally administered AAS with little or no liver toxicity.
Compound: PYRIDAZINE
SMILES: n1ncccc1
InChIKey: PBMFSQRYOILNGV-UHFFFAOYSA-N
Synonyms: PYRIDAZINE, 289-80-5, Orthodiazine, 1,2-Diazine, o-Diazine, 1,2-Diazabenzene, NSC-90792, 449GLA0653, DTXSID7059777, CHEBI:30954, RefChem:177556, DTXCID7037892, 206-025-5, pyridazin, MFCD00006463, 1,2-Diazin, oizine, EINECS 206-025-5, NSC 90792, UNII-449GLA0653, Pyridazine, 98%, PYRIDAZINE [MI], SCHEMBL2851, SCHEMBL5104, SCHEMBL20899, SCHEMBL64299, CHEMBL15719, SCHEMBL218022, SCHEMBL347256, SCHEMBL450070, orb3029461, SCHEMBL1395780, SCHEMBL6003246, SCHEMBL29471424, PDK0164, NSC90792, BBL027585, SBB059541, STL373492, AKOS000281293, CS-W007494, HY-W007494, PB42471, SY008960, DB-030300, NS00041506, P0616, ST51044500, EN300-85759, F14906, F079215, Q420238, InChI=1/C4H4N2/c1-2-4-6-5-3-1/h1-4, 95109-07-2
Theoretical properties:
molecular_formula: C4H4N2
molecular_weight: 80.09 g/mol
exact_mass: 80.037448136 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 25.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Pyridazine is a member of pyridazines and a diazine.
chembl: PYRIDAZINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Pyridazine is an aromatic, heterocyclic, organic compound with the molecular formula C4H4N2. It contains a six-membered ring with two adjacent nitrogen atoms. It is a colorless liquid with a boiling point of 208 °C. It is isomeric with two other diazine (C4H4N2) rings, pyrimidine and pyrazine.
SMILES: O=c1[nH]c2c([C@]3(N)/C(=C/C)/[C@H](C2)C=C(C3)C)cc1
InChIKey: ZRJBHWIHUMBLCN-YQEJDHNASA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A sesquiterpene alkaloid isolated from a club moss <em>Huperzia serrata</em> that has been shown to exhibit neuroprotective activity. It is also an effective inhibitor of acetylcholinesterase and has attracted interest as a therapeutic candidate for Alzheimer's disease.
chembl: HUPERZINE A is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: 1,3,5-TRIAZINE
SMILES: n1cncnc1
InChIKey: JIHQDMXYYFUGFV-UHFFFAOYSA-N
Synonyms: 1,3,5-TRIAZINE, s-Triazine, EINECS 206-028-1, UNII-8B5F4CM81E, NSC 56189, 8B5F4CM81E, S-TRIAZINE [MI], NSC-56189, s-Triazine-(1,3,5), DTXSID7052785, TRIAZINE, 1,3,5-, CHEBI:30259, 6294-83-3, RefChem:72302, DTXCID3031361, InChI=1/C3H3N3/c1-4-2-6-3-5-1/h1-3, JIHQDMXYYFUGFV-UHFFFAOYSA-N, 290-87-9, sym-Triazine, Vedita 250, MFCD00006044, NSC56189, 2-Chloro-4-methylamino-6-sec-butylamino-s-triazine, 1,5-Triazine, s-Triazine, 97%, SCHEMBL2941, SCHEMBL13281, CHEMBL15698, SCHEMBL216054, SCHEMBL302859, AKOS015891360, CS-W005474, FT15903, SB73673, DA-07287, SY031707, NS00006449, EN300-73629, F234994, Q751744
Theoretical properties:
molecular_formula: C3H3N3
molecular_weight: 81.08 g/mol
exact_mass: 81.032697108 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 38.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 1,3,5-triazine is a member of 1,3,5-triazines and a triazine.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 1,3,5-Triazine, also called s-triazine, is an organic chemical compound with the formula (HCN)3.  It is a six-membered heterocyclic aromatic ring, one of several isomeric triazines.  s-Triazine —the "symmetric" isomer—and its derivatives are useful in a variety of applications.
Compound: D-Idopyranose
SMILES: O1C(O)[C@@H](O)[C@H](O)[C@H]([C@H]1CO)O
InChIKey: WQZGKKKJIJFFOK-YIDFTEPTSA-N
Synonyms: D-Idopyranose, CHEBI:155878, RefChem:937728, GlyTouCan:G68146NX, G68146NX, D-Ido, D-Idopyranoside, D-Idose, (3S,4R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol, AKOS006272407, AC1L9AFN, D-Idop, Idose, D-(8CI), SureCN78910, SCHEMBL78910, SCHEMBL12814004, C06466, WURCS=2.0/1,1,0/[a1212h-1x_1-5]/1/
Theoretical properties:
molecular_formula: C6H12O6
molecular_weight: 180.16 g/mol
exact_mass: 180.06338810 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 1
heavy_atom_count: 12
topological_polar_surface_area: 110 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: D-idopyranose is the pyranose form of D-idose. It is an enantiomer of a L-idopyranose.
chebi: The pyranose form of <small>D</small>-idose.
SMILES: O=C(O)CCCCCCC/C=C\CCCCCC
InChIKey: SECPZKHBENQXJG-FPLPWBNLSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A hexadec-9-enoic acid in which the double bond at position C-9 has <em>cis</em> configuration.
chembl: PALMITOLEIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Triptycene
SMILES: c12c(cccc1)C3c4ccccc4C2c5ccccc35
InChIKey: NGDCLPXRKSWRPY-UHFFFAOYSA-N
Synonyms: Triptycene, 477-75-8, Tryptycene, 9,10-dihydro-9,10-o-benzenoanthracene, Tribenzobicyclo(2.2.2)octatriene, Tribenzobicyclo[2.2.2]octatriene, CL32869MEP, NSC-122926, 9,10(1',2')-Benzenoanthracene, 9,10-dihydro-, 9,10[1',2']-Benzenoanthracene, 9,10-dihydro-, DTXSID6060058, RefChem:192050, DTXCID6040581, 207-519-3, 9,10-Dihydro-9,10-[1,2]benzenoanthracene, MFCD00003813, pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene, 9,10-o-Benzeno-9,10-dihydroanthracene, TRIPTYCENE;Triptycene, 9,10[1',2']-Benzenoanthracene,9,10-dihydro-, 9,10-o-Benzenoanthracene, 9,10-dihydro-, pentacyclo[6.6.6.0~2,7~.0~9,14~.0~15,20~]icosa-2,4,6,9,11,13,15,17,19-nonaene, Triptycene, 98%, UNII-CL32869MEP, Tripycene, EINECS 207-519-3, NSC 122926, TRIPTYCENE [MI], SCHEMBL545454, SCHEMBL29490140, CHEBI:188520, 9,10[1',2']-Benzenoanthracene, BBL103025, NSC122926, STL556834, AKOS004901795, CS-W018422, AC-37906, AS-17890, FT143853, SY049545, SY252774, 9,2']-Benzenoanthracene, 9,10-dihydro-, NS00031725, ST50410465, T2807, Anthracene, 9,10-dihydro-9,10-O-benzeno-, F14824, AH-357/31481008, F513944, Q411264, 9,10-DIHYDRO-9,10-(1,2)-BENZENOANTHRACENE, hexacyclo[6.6.5.1<15,19>.0<1,18>.0<2,7>.0<9,14>]icosa-2(7),3,5,9(14),10,12,15( 20),16,18-nonaene, pentacyclo[6.6.6.0~2,7~.0~9,14~.0~15,20~]icosa-2,4,6,9,11,13,15,17,19-nonaene (non-preferred name)
Theoretical properties:
molecular_formula: C20H14
molecular_weight: 254.3 g/mol
exact_mass: 254.109550447 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 20
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Triptycene is a member of anthracenes.
wikipedia: Triptycene is an aromatic hydrocarbon, the simplest iptycene molecule with the formula C2H2(C6H4)3. It is a white solid that is soluble in organic solvents.  The compound has a paddle-wheel configuration with D3h symmetry.  It is named after the medieval three-piece art panel, the triptych.  Several substituted triptycenes are known.  Barrelenes are structurally related.  Due to the rigid framework and three-dimensional geometry, derivatives of triptycene have been well researched.
Compound: 3-dehydroquinic acid
SMILES: O=C1[C@@H](O)[C@H](O)C[C@](C1)(O)C(=O)O
InChIKey: WVMWZWGZRAXUBK-SYTVJDICSA-N
Synonyms: 3-dehydroquinic acid, 5-dehydroquinic acid, 10534-44-8, (1R,3R,4S)-1,3,4-Trihydroxy-5-oxocyclohexanecarboxylic acid, Q8HL497GUU, CHEBI:17947, DTXSID50909453, RefChem:93648, DTXCID101511235, 3-dehydroquinate, (1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid, 5-dehydroquinate, UNII-Q8HL497GUU, 1,3,4-TRIHYDROXY-5-OXO-CYCLOHEXANECARBOXYLIC ACID, Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-oxo-, (1R,3R,4S)-, Cyclohexan-1,4,5-triol-3-one-1-carboxylic acid, 1,3beta,4alpha-Trihydroxy-5-oxocyclohexane-1beta-carboxylic acid, SCHEMBL162709, WVMWZWGZRAXUBK-SYTVJDICSA-N, DB03868, PD059452, NS00069762, C00944, Q38224, rel-(1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexanecarboxylic acid
Theoretical properties:
molecular_formula: C7H10O6
molecular_weight: 190.15 g/mol
exact_mass: 190.04773803 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 1
heavy_atom_count: 13
topological_polar_surface_area: 115 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3-dehydroquinic acid is a 4-oxo monocarboxylic acid derived from quinic acid by oxidation of the hydroxy group at position 3 to the corresponding keto group. It has a role as an Escherichia coli metabolite. It is a secondary alpha-hydroxy ketone, a 4-oxo monocarboxylic acid, a 4-hydroxy monocarboxylic acid, a 5-hydroxy monocarboxylic acid and a 2-hydroxy monocarboxylic acid. It is functionally related to a (-)-quinic acid. It is a conjugate acid of a 3-dehydroquinate.
chebi: A 4-oxo monocarboxylic acid derived from quinic acid by oxidation of the hydroxy group at position 3 to the corresponding keto group.
wikipedia: 3-Dehydroquinic acid (DHQ) is the first carbocyclic intermediate of the shikimate pathway. It is created from 3-deoxyarabinoheptulosonate 7-phosphate, a 7-carbon ulonic acid, by the enzyme DHQ synthase. The mechanism of ring closure is complex, but involves an aldol condensation at C-2 and C-7. 
It has the same structure as quinic acid, which is found in coffee, but the C-3 hydroxyl is oxidized to a ketone group. 3-Dehydroquinic acid undergoes five further enzymatic steps in the remainder of the shikimate pathway to chorismic acid, a precursor to tyrosine, 3-phenylalanine, tryptophan, and some vitamins, including:

Vitamin K
Pteroylmonoglutamic acid, called folate.
3-Dehydroquinate can also be a precursor to pyrroloquinoline quinone (PQQ), an alternate redox coenzyme involved in oxidative phosphorylation.