JAZL/ChemGist-CHON huggingface dataset:
Compound: Ethylhexyl triazone
SMILES: O=C(OCC(CCCC)CC)c1ccc(Nc2nc(nc(n2)Nc3ccc(C(=O)OCC(CCCC)CC)cc3)Nc4ccc(C(=O)OCC(CCCC)CC)cc4)cc1
InChIKey: JGUMTYWKIBJSTN-UHFFFAOYSA-N
Synonyms: Ethylhexyl triazone, 88122-99-0, Octyl triazone, XQN8R9SAK4, DTXSID90868994, Benzoic acid, 4,4',4''-(1,3,5-triazine-2,4,6-triyltriimino)tris-, tris(2-ethylhexyl) ester, YURHERSU SUNCUT, RefChem:139166, DTXCID60817035, 2-ethylhexyl 4-((4,6-bis((4-(((2-ethylhexyl)oxy)carbonyl)phenyl)amino)-1,3,5-triazin-2-yl)amino)benzoate, 402-070-1, 618-112-9, Uvinul T 150, Tris(2-ethylhexyl) 4,4',4''-((1,3,5-triazine-2,4,6-triyl)tris(azanediyl))tribenzoate, Ethylhexyl Triazone(UV-T-150), MFCD09753106, 2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate, 116244-12-3, Benzoic acid, 4,4',4''-(1,3,5-triazine-2,4,6-triyltriimino)tris-,1,1',1''-tris(2-ethylhexyl) ester, C48H66N6O6, Tris(2-ethylhexyl)-4,4',4''-(1,3,5-triazine-2,4,6-triyltriimino)tribenzoate, Uvinul T150, Uvasorb ET, UVT-150, UNII-XQN8R9SAK4, 2,4,6-trianilino-p-(carbo-2'-ethylhexyl-1'-oxy)-1,3,5-triazine, OCTIL TRIAZONE, UV Absorber T150, Uvinul-T-150, EC 402-070-1, SCHEMBL62195, Ethylhexyl triazone (Standard), orb1299523, orb3139636, CHEMBL4462531, ETHYLHEXYL TRIAZONE [MI], OCTYL TRIAZONE [WHO-DD], MSK3419, ETHYLHEXYL TRIAZONE [USP-RS], MSK3419-100G, AKOS030228640, MSK3419-1000G, DB15469, DS-3287, HY-109655R, Ethylhexyl triazone, analytical standard, NCGC00183599-01, DA-53048, FT147039, SY077954, HY-109655, CS-0033785, E1312, NS00013679, Ethylhexyl triazone Solution in THF, 100ug/mL, SBI-0654143.0001, T73032, Ethylhexyl triazone Solution in THF, 1000ug/mL, Q2455834, 2,4,6-TRIANILINO-(P-CARBO-2'-ETHYLHEXYL-1'-OXY)-1,3,5-TRIAZINE, Ethylhexyl triazone, United States Pharmacopeia (USP) Reference Standard, 4,4',4''-(1,3,5-triazine-2,4,6-triyltriimino)trisbenzoic acid tris(2-ethylhexyl) ester, tris(2-ethylhexyl) 4,4',4''-(1,3,5-triazine-2,4,6-triyltriimino)trisbenzoate, Tris(2-ethylhexyl) 4,4',4''-[1,3,5-triazine-2,4,6-triyltris(azanediyl)]tribenzoate, Tris(2-ethylhexyl) 4,4,4-((1,3,5-triazine-2,4,6-triyl)tris(azanediyl))tribenzoate, Tris(2-ethylhexyl)4,4',4''-((1,3,5-triazine-2,4,6-triyl)tris(azanediyl))tribenzoate, Benzoic acid, 4,4',4''-(1,3,5-triazine-2,4,6-triyltriimino)tris-,tris(2-ethylhexyl) ester, Tris(2-ethylhexyl) 4,4 inverted exclamation mark ,4 inverted exclamation mark  inverted exclamation mark -[(1,3,5-Triazine-2,4,6-triyl)tris(azanediyl)]tribenzoate
Theoretical properties:
molecular_formula: C48H66N6O6
molecular_weight: 823.1 g/mol
exact_mass: 822.50438385 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 12
rotatable_bond_count: 30
heavy_atom_count: 60
topological_polar_surface_area: 154 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Ethylhexyl triazone (INCI) is an organic compound used in sunscreens to absorb UVB radiation. It is marketed as Uvinul T 150 by BASF and Parsol EHT by DSM-Firmenich. Ethylhexyl triazone has an absorption maximum of 314 nm.
Compound: Hexyl 2-(3-(diethylamino)-2-hydroxybenzoyl)benzoate
SMILES: O=C(OCCCCCC)c1c(C(=O)c2c(O)c(N(CC)CC)ccc2)cccc1
InChIKey: AKNXMRHLLPIDLY-UHFFFAOYSA-N
Synonyms: Hexyl 2-(3-(diethylamino)-2-hydroxybenzoyl)benzoate, DHHB, 674784-18-0, 1026002-05-0, HEXYL 2-[3-(DIETHYLAMINO)-2-HYDROXYBENZOYL]BENZOATE, SCHEMBL101783, SCHEMBL29362519, SCHEMBL31707532, DTXSID70587474, MFCD22422818, AKOS015901407, AS-10196, DB-343093, hexyl 2-[3-(diethylamino)-2-hydroxy-benzoyl]benzoate, HEXYL2-(3-(DIETHYLAMINO)-2-HYDROXYBENZOYL)BENZOATE
Theoretical properties:
molecular_formula: C24H31NO4
molecular_weight: 397.5 g/mol
exact_mass: 397.22530847 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 12
heavy_atom_count: 29
topological_polar_surface_area: 66.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Diethylamino hydroxybenzoyl hexyl benzoate (INCI) is an organic compound used in sunscreens to absorb UVA radiation. It is marketed as Parsol DHHB by DSM and as Uvinul A Plus by BASF. DHHB has an absorption maximum of 354 nm.
DHHB has excellent photostability and compatibility with other UV absorbers and other cosmetic ingredients.
The European Commission Scientific Committee on Consumer Safety (SCCS) has expressed concerns about di-n-hexyl phthalate contamination from manufacture and recommended a maximum safe level of 260 parts per million in DHHB for suncreams. They further recommended that a trace level below 1 ppm should be the target for manufacturers as the contamination is avoidable. Although DHHB is a safe sunscreen ingredient, di-n-hexyl phtalate has been on the European Chemicals Agency list of Substances of Very High Concern since 2013.
SMILES: O=c1oc2c(ccc(c2)OC/C=C(/C=3OC(C)(C)C(C3)=O)\C)cc1
InChIKey: OUTLLBZGJYDUQE-XYOKQWHBSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: GEIPARVARIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Oxanamide
SMILES: O=C(N)C1(OC1CCC)CC
InChIKey: WBLPIVIXQOFTPQ-UHFFFAOYSA-N
Synonyms: Oxanamide, Oxanamida, Oxanamidum, 126-93-2, 2,3-Epoxy-2-ethylhexanamide, 050271194T, RefChem:1094000, 2-ethyl-3-propyloxirane-2-carboxamide, Oxanamide [INN], Quiactin, Oxanamidum [INN-Latin], Oxanamida [INN-Spanish], 2-Ethyl-3-propylglycidamide, Glycidamide, 2-ethyl-3-propyl-, BRN 0119679, Oxanamide [WHO-DD], 2-Ethyl-3-propyl-2,3-epoxypropionamide, HEXANAMIDE, 2,3-EPOXY-2-ETHYL-, OXANAMIDE [MI], OXANAMIDE QUINACTIN, SCHEMBL546912, CHEMBL2105297, DTXSID50925350, CHEBI:134786, WBLPIVIXQOFTPQ-UHFFFAOYSA-N, UNII-050271194T, AKOS006273432, 2-Ethyl-3-propyloxirane-2-carboximidic acid, NS00126229, 4-18-00-03857 (Beilstein Handbook Reference), Q7115104
Theoretical properties:
molecular_formula: C8H15NO2
molecular_weight: 157.21 g/mol
exact_mass: 157.110278721 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 11
topological_polar_surface_area: 55.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Oxanamide is an epoxide.
chembl: OXANAMIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Oxanamide (Quiactin) is an anxiolytic and muscle relaxant which can produce sedative and hypnotic effects in sufficiently high doses.  An uncontrolled trial on patients treated in a clinical gynecology practice published in 1959 found that oxanamide was efficacious in the treatment of anxiety resulting from premenstrual syndrome, menopause, and various other causes, with minimal sedation or other side effects.
Compound: Tetroxoprim
SMILES: O(c1c(OC)cc(Cc2c(nc(N)nc2)N)cc1OC)CCOC
InChIKey: WSWJIZXMAUYHOE-UHFFFAOYSA-N
Synonyms: Tetroxoprim, 53808-87-0, Tetroxoprima, Tetroxoprime, Tetroxoprimum, 5-[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl]pyrimidine-2,4-diamine, 5R6712AY0K, DTXSID80202085, 2,4-Diamino-5-(3,5-dimethoxy-4-(2-methoxyethoxy)benzyl)pyrimidine, 2,4-diamino-5-[3,5-dimethoxy-4-(2-methoxyethoxy)benzyl]pyrimidine, piritrexin, 2,4-diamino-5-(3,5-dimethoxy-4(2-methoxy ethoxy)benzyl)pyrimidine, 5-((3,5-Dimethoxy-4-(2-methoxyethoxy)phenyl)methyl)pyrimidinediamine, 5-{[3,5-Dimethoxy-4-(2-methoxyethoxy)phenyl]methyl}pyrimidine-2,4-diamine, 5-((3,5-dimethoxy-4-(2-methoxyethoxy)phenyl)methyl)pyrimidine-2,4-diamine, RefChem:932870, DTXCID80124576, 258-789-4, He 781, CHEMBL32039, 5-(3,5-dimethoxy-4-(2-methoxyethoxy)benzyl)pyrimidine-2,4-diamine, 5-((3,5-Dimethoxy-4-(2-methoxyethoxy)phenyl)methyl)-2,4-pyrimidinediamine, 5-[[3,5-Dimethoxy-4-(2-methoxyethoxy)phenyl]methyl]-2,4-pyrimidinediamine, Tetroxoprima [INN-Spanish], Tetroxoprima [Spanish], Tetroxoprime [INN-French], Tetroxoprimum [INN-Latin], BW 32 U, EINECS 258-789-4, BRN 4271695, UNII-5R6712AY0K, Tetroxoprim [USAN:INN:BAN], Tetroxoprim (Standard), TETROXOPRIM [MI], TETROXOPRIM [INN], Tetroxoprim (USAN/INN), TETROXOPRIM [USAN], 2,4-Pyrimidinediamine, 5-((3,5-dimethoxy-4-(2-methoxyethoxy)phenyl)methyl)-, TETROXOPRIM [MART.], TETROXOPRIM [WHO-DD], 5-25-13-00437 (Beilstein Handbook Reference), SCHEMBL155211, GTPL12328, CHEBI:135420, BDBM50029760, AKOS040758185, Pyrimidine, 2,4-diamino-5-(3,5-dimethoxy-4-(2-methoxyethoxy)benzyl)-, HY-107033R, DA-05098, MS-25045, HY-107033, CS-0027178, NS00001944, D06097, G12696, Q937551, 5-[3,5-Dimethoxy-4-(2-methoxy-ethoxy)-benzyl]-pyrimidine-2,4-diamine, 5-[3,5-Dimethoxy-4-(2-methoxy-ethoxy)-benzyl]-pyrimidine-2,4-diamine(Tetroxoprim )
Theoretical properties:
molecular_formula: C16H22N4O4
molecular_weight: 334.37 g/mol
exact_mass: 334.16410520 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 8
heavy_atom_count: 24
topological_polar_surface_area: 115 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Tetroxoprim is a dimethoxybenzene.
chembl: TETROXOPRIM is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Tetroxoprim (INN) is a derivative of trimethoprim. It was first described in 1979.
Tetroxoprim is used often in combination with sulfadiazine (co-tetroxazine) for treating bacterial infections, with brand names including Biroxin and Tibirox.
Compound: 2-METHYLFURAN
SMILES: o1c(ccc1)C
InChIKey: VQKFNUFAXTZWDK-UHFFFAOYSA-N
Synonyms: 2-METHYLFURAN, 534-22-5, Silvan, Sylvan, 2-Methyl furan, Furan, 2-methyl-, 5-Methylfuran, alpha-Methylfuran, 2-METHYL-FURAN, DTXSID9025611, 51O3BGW3F2, NSC-3707, DTXCID405611, FEMA NO. 4179, CHEBI:88912, RefChem:88322, 208-594-5, Methylfuran, Furan, methyl-, .alpha.-Methylfuran, Methyl furan, MFCD00003248, 2-Methylfuran-d3, 27137-41-3, Silvan [Czech], WLN: T5OJ B1, 25301-08-0, CCRIS 2920, NSC 3707, EINECS 208-594-5, UN2301, BRN 0103733, UNII-51O3BGW3F2, 2methylfuran, 2-methylfurane, AI3-24245, alpha -Methylfuran, EINECS 248-253-8, Methylfuran (DOT), SCHEMBL37252, SCHEMBL37253, 2-Methylfuran, 99%, FG, 5-17-01-00322 (Beilstein Handbook Reference), 2-METHYLFURAN [FHFI], SCHEMBL173261, SCHEMBL191249, SCHEMBL385211, SCHEMBL443897, SCHEMBL4830189, SCHEMBL6307277, SCHEMBL8734500, CHEMBL1445555, NSC3707, NSC5211, 2-Methylfuran (ACD/Name 4.0), 2-Methylfuran, analytical standard, NSC-5211, Tox21_200203, STL264121, AKOS000120176, AT49779, EBC-618130, FM01654, MSK001781-100M, UN 2301, MSK001781-1000M, NCGC00091686-01, NCGC00091686-02, NCGC00257757-01, CAS-534-22-5, DB-015962, M0226, NS00021195, 2-Methylfuran 100 microg/mL in Acetonitrile, 2-Methylfuran, >=98%, stabilized with BHT, EN300-19054, 2-Methylfuran [UN2301]  [Flammable liquid], 2-Methylfuran Solution in Methanol, 100ug/mL, 2-Methylfuran Solution in Methanol, 1000ug/mL, F463359, Q209438, F0001-1386, InChI=1/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H, Z104472456, 2-Methylfuran, contains 200-400 BHT as stabilizer, 99%
Theoretical properties:
molecular_formula: C5H6O
molecular_weight: 82.10 g/mol
exact_mass: 82.041864811 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 13.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 145 to 151 °F at 760 mmHg (NTP, 1992)
melting_point: -127.7 °F (NTP, 1992)
density: 0.9132 at 68 °F (NTP, 1992) - Less dense than water; will float
solubility: less than 1 mg/mL at 72.5 °F (NTP, 1992)
flash_point: -22 °F (NTP, 1992)
vapor_pressure: 59 mmHg at 32 °F ; 95 mmHg at 50 °F; 142 mmHg at 68 °F (NTP, 1992)
Descriptions:
pubchem: 2-methylfuran is a member of the class of furans that is furan in which the hydrogen at position 2 is replaced by a methyl group. It has a role as a fuel, a flavouring agent, a hepatotoxic agent, a plant metabolite and a human urinary metabolite. It is a volatile organic compound and a member of furans.
chebi: A member of the class of furans that is furan in which the hydrogen at position 2 is replaced by a methyl group.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2-Methylfuran, also known with the older name of sylvan, is a flammable, water-insoluble liquid with a chocolate odor, found naturally in Myrtle and Dutch Lavender
used as a FEMA GRAS flavoring substance, with the potential for use in alternative fuels.
Compound: CANNABICHROMENE
SMILES: O1c2c(c(O)cc(c2)CCCCC)C=CC1(CCC=C(C)C)C
InChIKey: UVOLYTDXHDXWJU-UHFFFAOYSA-N
Synonyms: CANNABICHROMENE, Cannabichrome, 20675-51-8, Cannanbichromene, Pentylcannabichromene, Cannabinochromene, K4497H250W, 2-Methyl-2-(4-methyl-3-pentenyl)-7-pentyl-2H-1-benzopyran-5-ol, 2-methyl-2-(4-methylpent-3-enyl)-7-pentyl-chromen-5-ol, DTXSID80942873, NSC-291831, 18793-28-7, (+-)-Cannabichromene, RefChem:573726, DTXCID801371258, (+/-)-Cannabichromene, 2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-ol, 2-Methyl-2-(4-methylpent-3-en-1-yl)-7-pentyl-2H-chromen-5-ol, CHEMBL422704, 2H-1-Benzopyran-5-ol, 2-methyl-2-(4-methyl-3-pentenyl)-7-pentyl-, 2H-1-Benzopyran-5-ol, 2-methyl-2-(4-methyl-3-penten-1-yl)-7-pentyl-, CBC, 01 - Active ingredients, 2-methyl-2-(4-methyl-3-penten-1-yl)-7-pentyl-2H-1-benzopyran-5-ol, Cannabichchromene, UNII-K4497H250W, Cannabichromene (CBC), 2-Methyl-2-(4-methyl-3-penten-1-yl)-7-pentyl-2H-chromen-5-ol, (.+/-.)-Cannabichromene, SCHEMBL144938, CHEBI:3357, orb1297119, SCHEMBL29939768, (+/-)-Cannabichromene (CBC), GTPL11093, GLXC-07022, Cannabichromene, 1mg/ml in Methanol, 10 - Analysis of active ingredients, 11 - Analysis of active ingredients, BDBM50318486, MFCD00869598, NSC291831, AKOS032948832, Cannabidiol Impurity F [EP Impurity], DB14735, EBC-615687, FS-9539, NSC 291831, 2H-1-Benzopyran-5-ol, (.+-.)-, FC172559, SY326619, NS00018065, C08998, Cannabichromene - 20 mg/ml solution in methanol, Cannabichromene (CBC) 100 microg/mL in Methanol, Q410949, Cannabichromene (CBC) 1000 microg/mL in Methanol, Cannabichromene (CBC) 250 microg/mL in Acetonitrile, 2-Methyl-2-(4-methyl-3-pentenyl)-7-pentyl-2H-chromen-5-ol, 2-Methyl-2-(4-methylpent-3-en-1-yl)-7-pentyl-2H-1-benzopyran-5-ol, (2RS)-2-methyl-2-(4-methylpent-3-en-1-yl)-7-pentyl-2H-1-benzopyran-5-ol, 2-Methyl-2-(4-methyl-pent-3-enyl)-7-pentyl-2H-chromen-5-ol(cannabichromene), 2H-1-Benzopyran-5-ol, 2-methyl-2-(4-methyl-3-pentenyl)-7-pentyl-, (.+/-.)-
Theoretical properties:
molecular_formula: C21H30O2
molecular_weight: 314.5 g/mol
exact_mass: 314.224580195 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 7
heavy_atom_count: 23
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cannabichromene is a 1-benzopyran.
chembl: CANNABICHROMENE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Cannabichromene (CBC), also called cannabichrome, cannanbichromene, pentylcannabichromene or cannabinochromene, is a phytocannabinoid, one of the hundreds of cannabinoids found in the Cannabis plant. It bears structural similarity to the other natural cannabinoids, including tetrahydrocannabinol (THC), tetrahydrocannabivarin (THCV), cannabidiol (CBD), and cannabinol (CBN), among others. It is not scheduled by the Convention on Psychotropic Substances.
Compound: psi-Pelletierine
SMILES: O=C1CC2N(C)C(C1)CCC2
InChIKey: RHWSKVCZXBAWLZ-UHFFFAOYSA-N
Synonyms: psi-Pelletierine, Pseudopelletrierin, .psi.-Pelletierine, 3-Granataninone, 9-methyl-, 9-methyl-9-aza-bicyclo[3.3.1]nonan-3-one, MFCD00078161, NSC 116056, N-Methylgranatonine, Y-Pelletierine, Prestwick0_000625, Prestwick1_000625, Prestwick2_000625, Prestwick3_000625, 9-Methyl-3-Granataninone, NCIOpen2_000165, BSPBio_000590, SCHEMBL551145, SPBio_002809, BPBio1_000650, orb1705246, CHEMBL2219893, RHWSKVCZXBAWLZ-UHFFFAOYSA-, NSC116056, AKOS009156577, AC-2446, CS-W018069, HY-W017353, SB10982, NCGC00163612-01, NCGC00163612-02, CS-11004, DA-60634, SY001223, AB00514652, NS00043972, P2648, ST51041402, N-methyl-3-keto-9-azabicyclo[3.3.1]nonane, 9-Methyl-9-azabicyclo[3.3.1]nonan-3-one #, 9-Methyl-9-azabicyclo[3.3.1]nonan-3-one, 9CI, Q408775, SR-05000002308, SR-05000002308-2, BRD-A19053259-003-03-3, F8883-1415, InChI=1/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3
Theoretical properties:
molecular_formula: C9H15NO
molecular_weight: 153.22 g/mol
exact_mass: 153.115364102 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 11
topological_polar_surface_area: 20.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 246.00 °C. @ 760.00 mm Hg
melting_point: 62 - 64 °C
solubility: 400 mg/mL
Descriptions:
chebi: An azabicycloalkane alkaloid that is 9-azabicyclo[3.3.1]nonane substituted by a methyl group at position 9 and an oxo group at position 3. It is found in pomegranate trees.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Pseudopelletierine is the main alkaloid derived from the root-bark of the pomegranate tree (Punica granatum), along with at least three other alkaloids: pelletierine, isopelletierine, and methylpelletierine (C9H17ON), which yield 1.8, 0.52, 0.01, and 0.20 grams per kilogram of raw bark. 
It is a homolog of tropinone, and can be synthesized in a manner analogous to the classical Robinson tropinone synthesis, using glutaraldehyde (rather than succinaldehyde), acetonedicarboxylic acid, and methylammonium chloride.  It was the starting material for Willstätter's 10-step synthesis of cyclooctatetraene, which was achieved after oxidation and several Hoffman elimination steps.
Compound: 2,6-Pyridinedicarboxylic acid
SMILES: O=C(O)c1nc(C(=O)O)ccc1
InChIKey: WJJMNDUMQPNECX-UHFFFAOYSA-N
Synonyms: 2,6-Pyridinedicarboxylic acid, 499-83-2, Dipicolinic acid, PYRIDINE-2,6-DICARBOXYLIC ACID, 2,6-Dipicolinic acid, 2,6-Dicarboxypyridine, UE81S5CQ0G, DTXSID7022043, NSC-176, DTXCID602043, CHEBI:46837, RefChem:134748, 207-894-3, Dipicolinate, MFCD00006299, DPAC, CHEMBL284104, Dipicolinic acid, Beauveria sp., 2,6-Pyridinedicarboxylic acid, 99%, NSC 176, EINECS 207-894-3, UNII-UE81S5CQ0G, 2,6-pyridine dicarboxylic acid, pyridine-2, pydcH2, 2,6-Pyridinedicarboxyl, 4ih3, pyridine carboxylate, 6d, pyridine, 2,6-dicarboxy-, Oprea1_533632, SCHEMBL34595, 2,6-DIPICLINIC ACID, MLS000080748, 6-CARBOXYPICOLINIC ACID, IFLab1_001781, NSC176, SCHEMBL3663998, SCHEMBL6511339, BDBM26116, Pyridinedicarboxylic acid-(2,6), HMS1417A21, HMS2231H20, HY-Y1024, Tox21_301129, AC-704, BBL012080, CCG-44216, CL0252, EBC-03340, SBB028480, STK092939, PYRIDINE-2,6-DICARBOXYLICACID, AKOS000112829, DB04267, FP34525, PS-8736, NCGC00071864-02, NCGC00255028-01, CAS-499-83-2, SMR000034075, ST040658, SY001460, DB-015930, CS-0016012, EU-0033484, NS00013573, P0554, EN300-18133, F066072, Q417164, 2,6-Pyridinedicarboxylic acid-2,6-dipicolinic acid, SR-01000600024-2, W-105996, L-042,134, Z57202012, B63A70CE-B9AB-4EA2-834A-6C7634226BB0, F0451-0137, Dipicolinate; 2,6-Dicarboxypyridine; 2,6-Pyridinedicarboxylic acid, 2,6-Pyridinedicarboxylic acid, for ion chromatography, >=99.5% (T), InChI=1/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12
Theoretical properties:
molecular_formula: C7H5NO4
molecular_weight: 167.12 g/mol
exact_mass: 167.02185764 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 12
topological_polar_surface_area: 87.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 252 °C
solubility: 5 mg/mL at 25 °C
vapor_pressure: 0.0000061 [mmHg]
Descriptions:
pubchem: Dipicolinic acid is a pyridinedicarboxylic acid carrying two carboxy groups at positions 2 and 6. It has a role as a bacterial metabolite. It is a conjugate acid of a dipicolinate(1-).
chebi: A pyridinedicarboxylic acid carrying two carboxy groups at positions 2 and 6.
chembl: DIPICOLINIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Pyridinedicarboxylic acid is a group of organic compounds which are dicarboxylic derivatives of pyridine. Pyridinedicarboxylic acid comes in several isomers:

Quinolinic acid (2,3-pyridinedicarboxylic acid)
Lutidinic acid (2,4-pyridinedicarboxylic acid)
Isocinchomeronic acid (2,5-pyridinedicarboxylic acid)
Dipicolinic acid (2,6-pyridinedicarboxylic acid)
Cinchomeronic acid (3,4-pyridinedicarboxylic acid)
Dinicotinic acid (3,5-pyridinedicarboxylic acid)

All isomers share the molecular weight 167.12 g/mol and the chemical formula C7H5NO4.
Compound: Hexaphenylbenzene
SMILES: c1(c(c(c(-c2ccccc2)c(c1-c3ccccc3)-c4ccccc4)-c5ccccc5)-c6ccccc6)-c7ccccc7
InChIKey: QBHWPVJPWQGYDS-UHFFFAOYSA-N
Synonyms: Hexaphenylbenzene, Benzene, hexaphenyl-, 3',4',5',6'-Tetraphenyl-o-terphenyl, 1,2,3,4,5,6-Hexaphenylbenzene, 35L5JAJ94N, EINECS 213-591-7, NSC-220313, 1,1':2',1''-Terphenyl, 3',4',5',6'-tetraphenyl-, m-Terphenyl, 2',4',5',6'-tetraphenyl-, DTXSID30243983, NSC 220313, RefChem:146265, DTXCID60166474, QBHWPVJPWQGYDS-UHFFFAOYSA-N, 992-04-1, 1,2,3,4,5,6-hexakis-phenylbenzene, MFCD00003057, 3',4',5',6'-tetraphenyl-1,1':2',1''-terphenyl, NSC220313, Hexaphenylbenzene, 98%, UNII-35L5JAJ94N, ghl.PD_Mitscher_leg0.890, SCHEMBL216526, SCHEMBL339179, AKOS004909040, m-Terphenyl,4',5',6'-tetraphenyl-, BS-49309, SY049548, CS-0314378, H1412, NS00042557, T73114, 1,1''-Terphenyl, 3',4',5',6'-tetraphenyl-, F721035, Q3270405, 1,1':2',1''-Terphenyl,3',4',5',6'-tetraphenyl-, 1,1':2',1''-terphenyl, 3',4',5',6'-tetraphenyl- (en), 2~3~,2~4~,2~5~,2~6~-Tetraphenyl-1~1~,2~1~:2~2~,3~1~-terphenyl
Theoretical properties:
molecular_formula: C42H30
molecular_weight: 534.7 g/mol
exact_mass: 534.234750957 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 6
heavy_atom_count: 42
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Hexaphenylbenzene is an aromatic compound composed of a benzene ring substituted with six phenyl rings.  It is a colorless solid.  The compound is the parent member of a wider class of hexaarylbenzenes, which are mainly of theoretical interest.
Compound: SCHEMBL10511547
SMILES: N(C12c3c(cccc3)CC1CC=CC2)CC
InChIKey: DRCWOKJLSQUJPZ-UHFFFAOYSA-N
Synonyms: SCHEMBL10511547
Theoretical properties:
molecular_formula: C15H19N
molecular_weight: 213.32 g/mol
exact_mass: 213.151749610 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 16
topological_polar_surface_area: 12 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: cis-8a-phenyldecahydroquinoline
SMILES: N1[C@]2(c3ccccc3)[C@H](CCC1)CCCC2
InChIKey: QEXADSRMRUUCQJ-LSDHHAIUSA-N
Synonyms: cis-8a-phenyldecahydroquinoline, CHEMBL290048
Theoretical properties:
molecular_formula: C15H21N
molecular_weight: 215.33 g/mol
exact_mass: 215.167399674 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: 12 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.