JAZL/ChemGist-CHON huggingface dataset:
Compound: 2,3-Dihydrofuran
SMILES: O1C=CCC1
InChIKey: JKTCBAGSMQIFNL-UHFFFAOYSA-N
Synonyms: 2,3-Dihydrofuran, 1191-99-7, Furan, 2,3-dihydro-, 4,5-Dihydrofuran, 07M2EY3BG1, NSC-85221, DTXSID9061594, CHEBI:51662, RefChem:81727, DTXCID7033492, 214-747-7, 2,3 dihydrofuran, 2,3-DHF, MFCD00003205, 36312-17-1, Furan, dihydro-, Furan, 2,3-dihydro-, homopolymer, 4,5-Dihydrofuran; NSC 85221;, 75454-45-4, 2,3dihydrofuran, Furan,3-dihydro-, 2,3-dihydrofurane, EINECS 214-747-7, 2,3-dihydro-furan, NSC 85221, SCHEMBL3792, 2,3-Dihydrofuran, 99%, UNII-07M2EY3BG1, SCHEMBL16851, SCHEMBL23028, SCHEMBL235285, SCHEMBL235972, orb1710693, SCHEMBL1151169, SCHEMBL15671661, SCHEMBL20562474, SCHEMBL20587826, NSC85221, STR04249, STL146450, AKOS000121127, FD139264, PD065538, DB-038056, CS-0015741, D1415, NS00023841, T0654, EN300-26572, F051266, Q2813778, F0001-0314, InChI=1/C4H6O/c1-2-4-5-3-1/h1,3H,2,4H
Theoretical properties:
molecular_formula: C4H6O
molecular_weight: 70.09 g/mol
exact_mass: 70.041864811 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 5
topological_polar_surface_area: 9.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2,3-dihydrofuran is a dihydrofuran.
wikipedia: 2,3-Dihydrofuran is a heterocyclic compound with the formula C4H6O. It is isomeric with 2,5-dihydrofuran. 2,3-Dihydrofuran is one of the simplest enol ethers. It is a colorless volatile liquid.
Compound: 1H-1-benzazepine
SMILES: N1c2c(C=CC=C1)cccc2
InChIKey: DQFQCHIDRBIESA-UHFFFAOYSA-N
Synonyms: 1H-1-benzazepine, 1-benzazepine, benzazepine, SZ3R9B2X6A, CHEBI:38430, DTXSID801028619, 264-54-0, RefChem:1057762, CHEBI:35676, DTXCID501514205, 1benzazepine, racemic benzazepine, 2,3-Benzazepine, 1h-benzo[b]azepine, SCHEMBL34259, SCHEMBL207759, SCHEMBL208462, SCHEMBL211354, SCHEMBL3021916, SCHEMBL10933748, SCHEMBL27551083, SCHEMBL27870400, DQFQCHIDRBIESA-UHFFFAOYSA-N, AKOS006280062, Q3048301
Theoretical properties:
molecular_formula: C10H9N
molecular_weight: 143.18 g/mol
exact_mass: 143.073499291 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 11
topological_polar_surface_area: 12 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 1-benzazepine is a mancude organic heterobicyclic parent, a benzazepine and a polycyclic heteroarene.
wikipedia: Benzazepines are heterocyclic chemical compounds consisting of a benzene ring fused to an azepine ring. There are three different isomers of benzazepine, including 1-benzazepine, 2-benzazepine, and 3-benzazepine. Examples of substituted benzazepine derivatives include:
Compound: AZETE
SMILES: N=1C=CC1
InChIKey: LKSPYOVNNMPMIZ-UHFFFAOYSA-N
Synonyms: AZETE, 287-24-1, DTXSID90603281, RefChem:116078, DTXCID00554038, SCHEMBL193794, SCHEMBL1465460, SCHEMBL8711265, SCHEMBL15463878, Q413041
Theoretical properties:
molecular_formula: C3H3N
molecular_weight: 53.06 g/mol
exact_mass: 53.026549100 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 4
topological_polar_surface_area: 12.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Azete, also known as azacyclobutadiene, is a heterocyclic compound consisting of an unsaturated four-membered ring with three carbon atoms and one nitrogen atom. It is inherently unstable due to its 4π-electron antiaromatic character and the strain of the four-membered ring.
Azete is the most unsaturated four-membered nitrogen heterocycle and is formally the nitrogen analogue of cyclobutadiene. Its parent structure is highly strained and antiaromatic, accounting for its pronounced instability and reactivity. Azetes occur in unfused forms, where the ring is isolated, and in benzo-fused variants, which gain stability from aromatic conjugation with a benzene ring.
Compound: OXEPANE
SMILES: O1CCCCCC1
InChIKey: UHHKSVZZTYJVEG-UHFFFAOYSA-N
Synonyms: OXEPANE, Hexamethylene oxide, 592-90-5, Oxacycloheptane, Hexahydrooxepin, Oxepin, hexahydro-, 9T7S69J4PS, Hexane, 1,6-epoxy-, EINECS 209-777-2, DTXSID1060471, CHEBI:49106, RefChem:168886, DTXCID6042579, 209-777-2, InChI=1/C6H12O/c1-2-4-6-7-5-3-1/h1-6H, UHHKSVZZTYJVEG-UHFFFAOYSA-N, Hexamethyleneoxide, MFCD00003266, UNII-9T7S69J4PS, SCHEMBL27892, SCHEMBL183673, SCHEMBL420031, SCHEMBL420475, SCHEMBL978361, SCHEMBL5856159, SCHEMBL7472443, AKOS025295505, MSK170554-1000M, BS-23577, SY049947, DB-053359, H0446, NS00034125, D90874, Q253118, Hexamethylene oxide Solution in Methanol, 1000ug/mL, 33807-31-7, Hexahydrooxepin, Oxacycloheptane, OXEPANE, Octanoyl fluoride, Hexamethylene oxide, CID11618, EINECS 209-777-2, ZINC02034583, InChI=1/C6H12O/c1-2-4-6-7-5-3-1/h1-6H, 592-90-5
Theoretical properties:
molecular_formula: C6H12O
molecular_weight: 100.16 g/mol
exact_mass: 100.088815002 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 7
topological_polar_surface_area: 9.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Oxepane is a saturated organic heteromonocyclic parent that is cycloheptane in which one of the methylene groups is replaced by oxygen. It is a saturated organic heteromonocyclic parent and a cyclic ether.
chebi: A saturated organic heteromonocyclic parent that is cycloheptane in which one of the methylene groups is replaced by oxygen.
wikipedia: Oxepane is a heterocyclic chemical compound with the formula C6H12O: a cycloheptane in which one methylene group is replaced by oxygen.
Oxepane can be polymerized by cationic initiators such as (C2H5)3OSbCl6 to form a crystalline solid with a melting point around 56–58 °C.
Compound: Hexamethyleneimine
SMILES: N1CCCCCC1
InChIKey: ZSIQJIWKELUFRJ-UHFFFAOYSA-N
Synonyms: Hexamethyleneimine, Azepane, 111-49-9, Hexahydroazepine, HEXAMETHYLENIMINE, Homopiperidine, Azacycloheptane, 1H-Azepine, hexahydro-, 1-Azacycloheptane, Cyclohexamethylenimine, Hexamethylene imine, Cycloheptane, 1-aza-, CZD076G73R, CP 18407, DTXSID1026879, NSC-16236, DTXCID906879, CHEBI:32616, RefChem:146086, 203-875-9, Perhydroazepine, Hexahydro-1H-azepine, azepan, Azepine, hexahydro-, MFCD00006934, NSC 16236, azaperhydroepine, G 0, CAS-111-49-9, HSDB 562, EINECS 203-875-9, UN2493, BRN 0001084, UNII-CZD076G73R, AI3-26610, CCRIS 8886, Azepane #, Hexamethyleneimine, 99%, WLN: T7MTJ, EC 203-875-9, SCHEMBL4294, SCHEMBL4588, SCHEMBL26492, SCHEMBL62471, 5-20-04-00003 (Beilstein Handbook Reference), SCHEMBL157167, SCHEMBL1162932, SCHEMBL1537915, SCHEMBL6539201, SCHEMBL7295686, SCHEMBL7301383, SCHEMBL7399287, SCHEMBL9059547, SCHEMBL9549072, CHEMBL1375444, SCHEMBL11361504, SCHEMBL28516999, HEXAMETHYLENEIMINE [HSDB], 1-Azacycloheptane; Azacycloheptane, 2,3,4,5,6,7-hexahydroazepine, CS-B0958, NSC16236, STR01425, Tox21_201482, Tox21_303304, MSK005105, SBB027297, STL124104, AKOS000119078, UN 2493, 2,3,4,5,6,7-Hexahydro-1H-azepine, NCGC00091040-01, NCGC00091040-02, NCGC00257117-01, NCGC00259033-01, BP-30036, H0092, NS00005885, ST45255385, EN300-18063, D77224, F099635, Hexamethyleneimine [UN2493]  [Flammable liquid], Q421530, Z57127566, F2190-0324, InChI=1/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H
Theoretical properties:
molecular_formula: C6H13N
molecular_weight: 99.17 g/mol
exact_mass: 99.104799419 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 7
topological_polar_surface_area: 12 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: CLEAR COLORLESS LIQ
color: CLEAR COLORLESS LIQ
odor: AMMONIA-LIKE ODOR
boiling_point: 270 °F at 760 mmHg (USCG, 1999)
melting_point: -37 °C
density: 0.88 at 68 °F (USCG, 1999) - Less dense than water; will float
solubility: Very soluble in ethanol and ethyl ether
flash_point: 99 °F (USCG, 1999)
vapor_pressure: 217.14 mmHg (USCG, 1999)
Descriptions:
pubchem: Azepane is an azacycloalkane that is cycloheptane in which one of the carbon atoms is replaced by a nitrogen atom. It is a saturated organic heteromonocyclic parent, an azacycloalkane and a member of azepanes.
chebi: An azacycloalkane that is cycloheptane in which one of the carbon atoms is replaced by a nitrogen atom.
chembl: AZEPANE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Azepane is the organic compound with the formula (CH2)6NH.  It is a colorless liquid.  A cyclic secondary amine, it is a precursor to several drugs and pesticides. It is produced by partial hydrogenolysis of hexamethylene diamine.
Like many amines, it reacts with carbon dioxide.
Compound: 2H-oxete
SMILES: O1C=CC1
InChIKey: CRYATLIDHPPXDV-UHFFFAOYSA-N
Synonyms: 2H-oxete, oxetene, 287-25-2, CHEBI:51195, DTXSID20474941, RefChem:90123, DTXCID00425754, SCHEMBL667150, SCHEMBL2554291, SCHEMBL5318324, SCHEMBL15510742, SCHEMBL15511221, Q220246
Theoretical properties:
molecular_formula: C3H4O
molecular_weight: 56.06 g/mol
exact_mass: 56.026214747 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 4
topological_polar_surface_area: 9.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Oxetene is a member of oxetenes.
wikipedia: Oxetene is an unsaturated heterocycle. The compound is unstable and has been synthesized. Compared to oxetane, the saturated compound, oxetene is destabilized because the double bond increases the ring strain. Synthesis of some substituted derivatives has been reported.
Oxetene is less studied than oxetane, a related compound that is the base of a number of organic molecules.
Compound: 2,5-DIHYDROFURAN
SMILES: O1CC=CC1
InChIKey: ARGCQEVBJHPOGB-UHFFFAOYSA-N
Synonyms: 2,5-DIHYDROFURAN, 1708-29-8, Furan, 2,5-dihydro-, HD0TIE091T, NSC-60532, DTXSID5051785, RefChem:82859, DTXCID8030340, 216-957-4, 3-Oxolene, 1-Oxa-3-cyclopentene, MFCD00003219, 2,5-Dihydrofuran; NSC 60532, 2,5-Dihydro-furan, EINECS 216-957-4, NSC 60532, Furan,5-dihydro-, NSC60532, UNII-HD0TIE091T, EC 216-957-4, 2,5-Dihydrofuran, 97%, SCHEMBL19341, SCHEMBL59324, SCHEMBL155148, CHEMBL117135, orb3029528, SCHEMBL1762395, SCHEMBL3918390, SCHEMBL5069925, SCHEMBL5069926, SCHEMBL15067980, SCHEMBL16797711, SCHEMBL20979832, PDK0093, AKOS009156845, GS-6750, DB-015919, CS-0198111, D0551, NS00004933, EN300-36329, F11214, F500282, Q2813802, F0001-0622, InChI=1/C4H6O/c1-2-4-5-3-1/h1-2H,3-4H
Theoretical properties:
molecular_formula: C4H6O
molecular_weight: 70.09 g/mol
exact_mass: 70.041864811 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 5
topological_polar_surface_area: 9.2 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: Dihydrofuran may refer to:

2,3-Dihydrofuran
2,5-Dihydrofuran
Compound: UNDECANOIC ACID
SMILES: O=C(O)CCCCCCCCCC
InChIKey: ZDPHROOEEOARMN-UHFFFAOYSA-N
Synonyms: UNDECANOIC ACID, 112-37-8, Hendecanoic acid, Undecylic acid, n-Undecanoic acid, n-Undecoic acid, n-Undecylic acid, Undecoic acid, 1-Decanecarboxylic acid, NSC-7885, DTXSID8021690, 138ON3IIQG, CHEBI:32368, DTXCID001690, RefChem:193083, 203-964-2, undecanoate, FEMA No. 3245, Undecanoate [USAN], MFCD00002730, Undekansaeure, Undecanoate;Hendecanoic acid, NSC7885, undecanoicacid, 1-decanecarboxylate, C11:0, NSC 7885, 63400-07-7, EINECS 203-964-2, UNII-138ON3IIQG, BRN 1759287, AI3-02280, undecans&#xe4;ure, Undecanoic acid, 98%, bmse000563, Undecanoic acid (Standard), SCHEMBL9266, NCIOpen2_009435, 4-02-00-01068 (Beilstein Handbook Reference), WLN: QV10, CH3-[CH2]9-COOH, SCHEMBL147806, SCHEMBL276881, SCHEMBL331875, UNDECANOIC ACID [FHFI], CHEMBL108030, GTPL5533, orb1303529, orb3024957, QSPL 035, QSPL 155, QSPL 192, SCHEMBL2456464, SCHEMBL4420478, SCHEMBL6807630, SCHEMBL7784335, SCHEMBL9407357, SCHEMBL15367506, SCHEMBL19025385, Undecanoic acid, >=97%, FG, MSK1709, HMS3740G13, HMS5086B05, HY-W004282R, Tox21_201031, Undecanoic acid, analytical standard, BDBM50511006, EBC-46127, LMFA01010011, SBB058709, AKOS000276906, CS-W004282, DS-6048, FA 11:0, FU34729, HY-W004282, PB44018, NCGC00248901-01, NCGC00258584-01, BP-27912, CAS-112-37-8, SY007756, DB-222294, NS00014192, S9454, ST51037453, U0004, Undecanoic acid (NIST) [Smart Confirmation], EN300-19485, C17715, P19940, F239961, Q425988, 75EF58E9-1C6B-4875-8B82-D0B7A10FAEA2, F2191-0248, Z104473988, DODECANOIC-D23 ACID;LAURIC-D23 ACID;LAURIC ACID (D23);UNDECANOIC-D21 ACID;UNDECANOIC-D23 ACID
Theoretical properties:
molecular_formula: C11H22O2
molecular_weight: 186.29 g/mol
exact_mass: 186.161979940 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 9
heavy_atom_count: 13
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 442.2 °F at 160 mmHg (USCG, 1999)
melting_point: 83.3 °F (USCG, 1999)
density: 0.891 (USCG, 1999) - Less dense than water; will float
solubility: 0.0522 mg/mL
flash_point: greater than 230 °F (USCG, 1999)
Descriptions:
pubchem: Undecanoic acid is a straight-chain, eleven-carbon saturated medium-chain fatty acid found in body fluids; the most fungitoxic of the C7:0 - C18:0 fatty acid series. It has a role as an antifungal agent and a human metabolite. It is a straight-chain saturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of an undecanoate. It derives from a hydride of an undecane.
chebi: A straight-chain, eleven-carbon saturated medium-chain fatty acid found in body fluids; the most fungitoxic of the C7:0 - C18:0 fatty acid series.
chembl: UNDECANOATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Undecylic acid (systematically named undecanoic acid) is a carboxylic acid with chemical formula CH3(CH2)9COOH. It is often used as an antifungal agent, to treat ringworm and athlete's foot, for example. Like decanoic acid, it has a distinctive, unpleasant odor.
Compound: 103586-12-5
SMILES: O=C(NCC=C)c1c(N)c2c(n(CCC#CC)nc2)nc1
InChIKey: ZPOHUNITDKKDQD-UHFFFAOYSA-N
Synonyms: 103586-12-5, Ici 190622, UC2UD08PKW, Ici 190,622, DTXSID60145921, 1H-Pyrazolo(3,4-b)pyridine-5-carboxamide, 4-amino-1-(3-pentynyl)-N-2-propenyl-, 4-AMINO-1-(3-PENTYN-1-YL)-N-2-PROPEN-1-YL-1H-PYRAZOLO(3,4-B)PYRIDINE-5-CARBOXAMIDE, 4-Amino-1-(3-pentyn-1-yl)-N-2-propen-1-yl-1H-pyrazolo[3,4-b]pyridine-5-carboxamide, RefChem:912301, DTXCID8068412, ICI-190622, ICI-190,622, 4-amino-1-pent-3-ynyl-N-prop-2-enylpyrazolo[3,4-b]pyridine-5-carboxamide, 1H-Pyrazolo[3,4-b]pyridine-5-carboxamide, 4-amino-1-(3-pentyn-1-yl)-N-2-propen-1-yl-, 1H-PYRAZOLO(3,4-B)PYRIDINE-5-CARBOXAMIDE, 4-AMINO-1-(3-PENTYN-1-YL)-N-2-PROPEN-1-YL-, UNII-UC2UD08PKW, CHEMBL88106, 4-amino-1-(pent-3-yn-1-yl)-N-(prop-2-en-1-yl)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide, Q5969579
Theoretical properties:
molecular_formula: C15H17N5O
molecular_weight: 283.33 g/mol
exact_mass: 283.14331018 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 21
topological_polar_surface_area: 85.8 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: ICI-190,622 is an anxiolytic drug used in scientific research. It is a pyrazolopyridine derivative, related to other anxiolytic compounds such as tracazolate, and more distantly to zaleplon. It has similar effects to benzodiazepine drugs, but is structurally distinct and so is classed as a nonbenzodiazepine anxiolytic.
Compound: SCHEMBL6300746
SMILES: O=c1c(O)c(O)c(c1=O)=O
InChIKey: RBSLJAJQOVYTRQ-UHFFFAOYSA-N
Synonyms: SCHEMBL6300746, SCHEMBL159013
Theoretical properties:
molecular_formula: C5H4O5
molecular_weight: 144.08 g/mol
exact_mass: 144.00587322 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 91.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: DTXSID801028621
SMILES: O1[C@@H](O[C@@H](C(O)(C)C)CC[C@H]([C@@H]2[C@@]3([C@@]([C@@H]4[C@@]([C@H]5C(C([C@@H](O[C@@H]6O[C@@H]([C@@H](O)[C@@H]([C@H]6O)O)CO)CC5)(C)C)=CC4)(C)[C@@H](C3)O)(C)CC2)C)C)[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@@H]([C@H]7O)O)CO)[C@@H](O)[C@@H]([C@H]1CO[C@@H]8O[C@@H]([C@@H](O)[C@@H]([C@H]8O)O)CO)O
InChIKey: XJIPREFALCDWRQ-KGFBLRRZSA-N
Synonyms: DTXSID801028621, AKOS037514841
Theoretical properties:
molecular_formula: C54H92O24
molecular_weight: 1125.3 g/mol
exact_mass: 1124.59785380 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 16
hydrogen_bond_acceptor_count: 24
rotatable_bond_count: 17
heavy_atom_count: 78
topological_polar_surface_area: 398 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Rhodizonic acid
SMILES: O=c1c(O)c(O)c(=O)c(c1=O)=O
InChIKey: WCJLIWFWHPOTAC-UHFFFAOYSA-N
Synonyms: Rhodizonic acid, 118-76-3, NG86FBS267, DTXSID70151997, RefChem:883049, DTXCID9074488, 204-276-5, 5,6-dihydroxycyclohex-5-ene-1,2,3,4-tetrone, 5,6-Dihydroxycyclohex-5-ene-1,2,3,4-tetraone, 5-cyclohexene-1,2,3,4-tetrone, 5,6-dihydroxy-, NSC624150, 5,6-Dihydroxy-5-cyclohexene-1,2,3,4-tetrone, Rhodizonsaure, dihydroxycyclohex-5-ene-1,2,3,4-tetrone, EINECS 204-276-5, UNII-NG86FBS267, SCHEMBL916303, Rhodizonic acid, Disodium Salt, AKOS006228674, FR137763, NS00041461, ST50824957, Q2823301, InChI=1/C6H2O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8
Theoretical properties:
molecular_formula: C6H2O6
molecular_weight: 170.08 g/mol
exact_mass: 169.98513778 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 0
heavy_atom_count: 12
topological_polar_surface_area: 109 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Rhodizonic acid is a chemical compound with formula H2C6O6 or (CO)4(COH)2. It can be seen as a twofold enol and fourfold ketone of cyclohexene, more precisely 5,6-dihydroxycyclohex-5-ene-1,2,3,4-tetrone. 
Rhodizonic acid is usually obtained in the form of a dihydrate H2C6O6·2H2O. The latter is actually 2,3,5,5,6,6-hexahydroxycyclohex-2-ene-1,4-dione, where two of the original ketone groups are replaced by two pairs of geminal diols. The orange to deep-red and highly hygroscopic anhydrous acid can be obtained by low-pressure sublimation of the dihydrate.
Like many other enols, rhodizonic acid can lose the hydrogen cations H+ from the hydroxyls (pKa1 = 4.378±0.009, pKa2 = 4.652±0.014 at 25 °C), yielding the hydrogen rhodizonate anion HC6O−6 and the rhodizonate anion C6O2−6. The latter is aromatic and symmetric, as the double bond and the negative charges are delocalized and evenly distributed over the six CO units. Rhodizonates tend to have various shades of red, from yellowish to purplish.
Rhodizonic acid has been used in chemical assays for barium, lead, and other metals. In particular, the sodium rhodizonate test can be used to detect gunshot residue (which contains lead) in a subject's hands, and to distinguish arrow wounds from gunshot wounds for hunting regulation enforcement.
Compound: ethyl-alpha-D-glucuronide
SMILES: O=C(O)[C@H]1O[C@H](OCC)[C@H](O)[C@H]([C@@H]1O)O
InChIKey: IWJBVMJWSPZNJH-XDUWNTRXSA-N
Synonyms: ethyl-alpha-D-glucuronide, SCHEMBL40879, Q59660597
Theoretical properties:
molecular_formula: C8H14O7
molecular_weight: 222.19 g/mol
exact_mass: 222.07395278 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 3
heavy_atom_count: 15
topological_polar_surface_area: 116 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Clerodendrum infortunatum, known as bhat or hill glory bower, is a perennial shrub belonging to the family Lamiaceae, also sometimes classified under Verbenaceae. It is the type species among ~150 species of Clerodendrum. It is one of the most well-known natural health remedies in traditional practices and siddha medicine.
The species is native to tropical regions of Asia including Bangladesh, India, Myanmar, Pakistan, Thailand, Malaysia, the Andaman Islands, and Sri Lanka.
Compound: (1R,2R)-3-((S)-Aminocarboxymethyl)-1,2-cyclopropanedicarboxylic acid
SMILES: O=C(O)[C@H]1[C@H](C(=O)O)C1[C@H](N)C(=O)O
InChIKey: MATPZHBYOVDBLI-JJYYJPOSSA-N
Synonyms: (1R,2R)-3-((S)-Aminocarboxymethyl)-1,2-cyclopropanedicarboxylic acid, (1R,2R)-3-[(S)-Aminocarboxymethyl]-1,2-cyclopropanedicarboxylic acid, RefChem:393198, Dcg-IV, 147782-19-2, (1r,2r)-3-[(S)-Amino(Carboxy)methyl]cyclopropane-1,2-Dicarboxylic Acid, CHEMBL284193, DCGIV, C7H9NO6, SCHEMBL658075, GTPL1377, orb1709913, 1,2-Cyclopropanedicarboxylicacid,3-[(S)-aminocarboxymethyl]-,(1R,2R)-, MATPZHBYOVDBLI-JJYYJPOSSA-N, GLXC-03663, BDBM50034503, EX-A14268, MFCD00673968, 1,2-Cyclopropanedicarboxylic acid, 3-[(S)-aminocarboxymethyl]-, (1R,2R)-, AKOS030230932, (1R,2R)-3-[(1S)-1-amino-2-hydroxy-2-oxoethyl]cyclopropane-1,2-dicarboxylic acid, MS-33353, HY-101335, CS-0021174, T10978, Q5204500, (2S,2'R,3'R)-2-(2',3'-dicarboxylcyclopropyl)glycine, (2S,2''R,3''R)-2-(2'',3'')-dicarboxycyclopropylglycine, 3-(Amino-carboxy-methyl)-cyclopropane-1,2-dicarboxylic acid, (2S,2'R,3'R)-2-(2',3'-dicarboxycyclopropyl)glycine; DCG IV, (1R,2R)-3-((S)-Amino-carboxy-methyl)-cyclopropane-1,2-dicarboxylic acid, (1r,2r)-3-[(S)-Amino(Carboxy)methyl]cyclopropane-1,2-DicarboxylicAcid, (2R,3R)-1-((S)-3-methylbut-3-en-2-yl)-2,3-di(prop-1-en-2-yl)cyclopropane, 2CG
Theoretical properties:
molecular_formula: C7H9NO6
molecular_weight: 203.15 g/mol
exact_mass: 203.04298701 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 4
heavy_atom_count: 14
topological_polar_surface_area: 138 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.
Compound: hydia
SMILES: O=C(O)[C@]1(N)[C@H](O)C[C@@H]2[C@H]1[C@H]2C(=O)O
InChIKey: NTPXNEQCDPWJQA-AZDHXYLBSA-N
Synonyms: hydia, 259134-85-5, SCHEMBL7392582, NTPXNEQCDPWJQA-AZDHXYLBSA-N, DTXSID501028622, Q5636269, (1S,2R,3R,5R,6S)-2-amino-3-hydroxy-bicyclo [3.1.0]hexane-2,6-dicarboxylic acid, (1S,2R,3R,5R,6S)-2-Amino-3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid
Theoretical properties:
molecular_formula: C8H11NO5
molecular_weight: 201.18 g/mol
exact_mass: 201.06372245 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 2
heavy_atom_count: 14
topological_polar_surface_area: 121 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: HYDIA is a drug that is used in neuroscience research, which acts as a potent and selective antagonist for the group II metabotropic glutamate receptors (mGluR2/3). It has been useful in the mapping of the group II mGluR receptor proteins and their molecular modeling.  HYDIA is similar in structure to group II mGluR agonists such as eglumetad and pomaglumetad, but the addition of the 3-hydroxy group reverses the activity to a competitive antagonist. Other derivatives such as the 3-benzyloxy ether are more potent antagonists than HYDIA itself.
SMILES: O=C1NC(c2oc(C)c(n2)C(=O)NC(c3nc(C(NC(c4nc1c(o4)C)(C(=O)NCC5CCCCC5)C)=O)c(o3)C)(C(=O)NC(C(=O)OC)CCCCN)C)(C(=O)NC6c7c(cccc7)-c8c6cccc8)C
InChIKey: DOHGPSDHRIKTDB-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C51H60N10O11
molecular_weight: 989.1 g/mol
exact_mass: 988.44430277 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 15
rotatable_bond_count: 13
heavy_atom_count: 72
topological_polar_surface_area: 305 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions: