JAZL/ChemGist-CHON huggingface dataset:
Compound: 1,4-dioxane-2,3,5,6-tetrone
SMILES: O=C1OC(=O)C(=O)OC1=O
InChIKey: WBHICAWASPYOHL-UHFFFAOYSA-N
Synonyms: 1,4-dioxane-2,3,5,6-tetrone, 213967-57-8, DTXSID40441312, RefChem:1053308, DTXCID00392134, Dioxane tetraketone, p-dioxanetetraone, Tiotropium Impurity 29, SCHEMBL4216414, 1,4-Dioxane-2,3,5,6-tetraone, Q753270, Tiotropium Bromide Impurity 29 (Dioxane Tetraketone)
Theoretical properties:
molecular_formula: C4O6
molecular_weight: 144.04 g/mol
exact_mass: 143.96948772 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 86.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Dioxane tetraketone (or 1,4-dioxane-2,3,5,6-tetrone) is an organic compound with the formula C4O6.  It is an oxide of carbon (an oxocarbon), which can be viewed as the fourfold ketone of dioxane.  It can also be viewed as the cyclic dimer of oxiranedione (C2O3), the hypothetical anhydride of oxalic acid.
In 1998, Paolo Strazzolini and others synthesized this compound by reacting oxalyl chloride (COCl)2 or the bromide (COBr)2 with a suspension of silver oxalate (Ag2C2O4) in diethyl ether at −15 °C, followed by evaporation of the solvent at low temperature and pressure.  The substance is stable when dissolved in ether and chloroform at −30 °C, but decomposes into a 1:1 mixture of carbon monoxide (CO) and carbon dioxide (CO2) upon heating to 0 °C.  The stability and conformation of the molecule were also analyzed by theoretical methods.
Compound: PSN632408
SMILES: O=C(OC(C)(C)C)N1CCC(OCc2onc(n2)-c3ccncc3)CC1
InChIKey: LHZWKWCEAXQUMX-UHFFFAOYSA-N
Synonyms: PSN632408, PSN-632408, PSN-632,408, Tert-butyl 4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methoxy]piperidine-1-carboxylate, V4434XWK2P, PSN 632408, tert-butyl 4-((3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methoxy)piperidine-1-carboxylate, RefChem:930207, 857652-30-3, tert-butyl 4-((3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl)methoxy)piperidine-1-carboxylate, CHEMBL1081913, TERT-BUTYL 4-{[3-(PYRIDIN-4-YL)-1,2,4-OXADIAZOL-5-YL]METHOXY}PIPERIDINE-1-CARBOXYLATE, 1,1-Dimethylethyl 4-((3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl)methoxy)-1-piperidinecarboxylate, 1-Piperidinecarboxylic acid, 4-((3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl)methoxy)-, 1,1-dimethylethyl ester, 1,1-Dimethylethyl 4-[[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methoxy]-1-piperidinecarboxylate, MFCD09297322, UNII-V4434XWK2P, orb251449, SCHEMBL304401, GTPL3319, DTXSID80466726, GLXC-07486, HMS3650E14, HJB65230, BDBM50013915, EBC-07741, AKOS027257475, CS-3191, SB17073, NCGC00344020-02, DA-57201, HY-16673, MS-25699, F85041, EN300-18423838, SR-01000946276, Q7120734, SR-01000946276-1, Z217301086, tert-butyl 4-[[3-(4-pyridyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate
Theoretical properties:
molecular_formula: C18H24N4O4
molecular_weight: 360.4 g/mol
exact_mass: 360.17975526 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 6
heavy_atom_count: 26
topological_polar_surface_area: 90.6 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: PSN-632,408 is a selective ligand for the suggested novel cannabinoid receptor GPR119.
Compound: PSN 375963
SMILES: o1nc(-c2ccncc2)nc1C3CCC(CCCC)CC3
InChIKey: OAVLEYPTWABFLF-UHFFFAOYSA-N
Synonyms: PSN 375963, PSN375963, PSN-375963, PSN-375,963, C9M28M425E, RefChem:177049, 388575-52-8, 4-[5-(4-butylcyclohexyl)-1,2,4-oxadiazol-3-yl]pyridine, 5-(4-Butylcyclohexyl)-3-(pyridin-4-yl)-1,2,4-oxadiazole, MFCD01829706, SCHEMBL385375, GTPL3318, orb1305698, CHEMBL4303425, 5-(4-butylcyclohexyl)-3-pyridin-4-yl-1,2,4-oxadiazole, DTXSID201028459, HMS3650E12, EX-A8656, AKOS040745320, NCGC00344012-02, MS-24067, HY-108258, CS-0027827, G13072, PSN-375963, >=98% (HPLC), SR-03000000410, Q7120732, SR-03000000410-2, BRD-K25524093-003-01-7, Pyridine, 4-[5-(4-butylcyclohexyl)-1,2,4-oxadiazol-3-yl]-
Theoretical properties:
molecular_formula: C17H23N3O
molecular_weight: 285.4 g/mol
exact_mass: 285.184112366 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 21
topological_polar_surface_area: 51.8 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.
SMILES: O=C(NCCO)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChIKey: FMVHVRYFQIXOAF-DOFZRALJSA-N
Theoretical properties:
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: isoguvacine
SMILES: O=C(O)C1=CCNCC1
InChIKey: KRVDMABBKYMBHG-UHFFFAOYSA-N
Synonyms: isoguvacine, 1,2,3,6-tetrahydropyridine-4-carboxylic acid, 64603-90-3, 1,2,3,6-Tetrahydro-4-pyridinecarboxylic acid, YTF580771Y, DTXSID30214855, RefChem:791873, DTXCID60137346, 1,2,3,6-Tetrahydro-pyridine-4-carboxylic acid, MFCD01365699, 4-Pyridinecarboxylic acid, 1,2,3,6-tetrahydro-, CHEMBL39071, 1,2,3,6-Tetrahydropyridine-4-carboxylic Acid (Isoguvacine), UNII-YTF580771Y, AC1OEMUS, Spectrum_001974, Tocris-0235, Lopac-G-002, Spectrum3_001869, Biomol-NT_000254, Lopac0_000561, BSPBio_003318, KBioSS_002540, DivK1c_000115, SCHEMBL339700, BPBio1_000882, GTPL4226, CHEBI:34799, KBio1_000115, KBio2_002531, KBio2_005099, KBio2_007667, KBio3_002820, KRVDMABBKYMBHG-UHFFFAOYSA-N, NINDS_000115, BDBM50032955, EBC-50021, STK504020, ZINC03872953, AKOS006343506, CCG-204651, SB38116, SDCCGSBI-0050544.P003, IDI1_000115, NCGC00015456-01, NCGC00015456-02, NCGC00015456-03, NCGC00015456-04, NCGC00015456-05, NCGC00015456-09, NCGC00024509-01, NCGC00024509-02, NCGC00024509-03, DA-17730, 1,2,3,6-tetrahydropyridinium-4-carboxylate, CS-0342300, EN300-152783, 1,2,3,6-tetrahydropyridin-1-ium-4-carboxylate, Q6085784, BRD-K66480997-003-10-0, 4-Pyridinecarboxylic acid, 1,2,3,6-tetrahydro-; 1,2,3,6-Tetrahydropyridine-4-carboxylic acid;
Theoretical properties:
molecular_formula: C6H9NO2
molecular_weight: 127.14 g/mol
exact_mass: 127.063328530 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 9
topological_polar_surface_area: 49.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Isoguvacine is a tetrahydropyridine.
chembl: ISOGUVACINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Isoguvacine is a GABAA receptor agonist used in scientific research. It is a highly charged zwitterion and is unable to enter the central nervous system or produce central mediated effects.
Compound: 2,2,3-TRIMETHYLBUTANE
SMILES: C(C(C)C)(C)(C)C
InChIKey: ZISSAWUMDACLOM-UHFFFAOYSA-N
Synonyms: 2,2,3-TRIMETHYLBUTANE, Triptan, Triptane, Butane, 2,2,3-trimethyl-, trimethylbutane, Pentamethylethane, UNII-40V943JDGR, NSC-73938, 40V943JDGR, EINECS 207-346-3, NSC 73938, DTXSID7060047, RefChem:80842, Butane, 2,2,3trimethyl, DTXCID3040489, 207-346-3, InChI=1/C7H16/c1-6(2)7(3,4)5/h6H,1-5H, UN1206, ZISSAWUMDACLOM-UHFFFAOYSA-N, 464-06-2, MFCD00039846, 2,2,3-trimethyl-butane, 2,3-Trimethylbutane, 223-Trimethylbutane, Butane,2,3-trimethyl-, triptan, inhaled, Vectura, SCHEMBL113928, SCHEMBL114502, SCHEMBL122284, SCHEMBL216391, SCHEMBL247075, SCHEMBL1898214, SCHEMBL3586976, SCHEMBL8588433, SCHEMBL9277893, CHEMBL4297446, SCHEMBL11520018, 2,2,3-Trimethylbutane, >=99%, NSC73938, AKOS015903139, NS00031603, D92381, Q209116, BRD-K19427720-001-01-6
Theoretical properties:
molecular_formula: C7H16
molecular_weight: 100.20 g/mol
exact_mass: 100.125200510 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 1
heavy_atom_count: 7
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 102.0 [mmHg]
Descriptions:
chembl: 2,2,3-TRIMETHYLBUTANE is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Triptane, or 2,2,3-trimethylbutane, is an organic chemical compound with the molecular formula C7H16 or (H3C-)3C-C(-CH3)2H. It is therefore an alkane, specifically the most compact and heavily branched of the heptane isomers, the only one with a butane (C4) backbone. 
It was first synthesized in 1922 by Belgian chemists Georges Chavanne (1875–1941) and B. Lejeune, who called it trimethylisopropylmethane. 
Due to its high octane rating (112–113 RON, 101 MON) triptane was produced on alkylation units starting from 1943 for use as an anti-knock additive in gasoline. It was extensively researched for this role and received the modern name in the late 1930s at a joint laboratory of NACA, National Bureau of Standards, US Army Air Corps and the Bureau of Aeronautics.
As of 2011, it was not a significant component of US automobile gasoline, present only in trace amounts (0.05–0.1%).
Compound: Hexaoxotricyclobutabenzene
SMILES: O=c1c(=O)c2c3c(=O)c(=O)c3c4c(c12)c(=O)c4=O
InChIKey: QRXXJVVGRWBSJV-UHFFFAOYSA-N
Synonyms: Hexaoxotricyclobutabenzene, Tetracyclo[8.2.0.02,5.06,9]dodeca-1,5,9-triene-3,4,7,8,11,12-hexone, 144191-88-8, A2Y7TR37JU, DTXSID80733884, Q847405, Tetracyclo[8.2.0.0~2,5~.0~6,9~]dodeca-1,5,9-triene-3,4,7,8,11,12-hexone
Theoretical properties:
molecular_formula: C12O6
molecular_weight: 240.12 g/mol
exact_mass: 239.96948772 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 0
heavy_atom_count: 18
topological_polar_surface_area: 102 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Hexaoxotricyclobutabenzene is an organic compound with formula C12O6. It can be viewed as the sixfold ketone of tricyclobutabenzene.
It is an oxide of carbon, detected by 13C NMR in 2006.
Compound: SCHEMBL10063368
SMILES: O=C(c1c(O)cc(O[C@H]2O[C@H]([C@H](O)[C@H]([C@@H]2O[C@@H]3O[C@H]([C@H](O)[C@H]([C@H]3O)O)C)O)CO)cc1O)CCc4ccc(O)cc4
InChIKey: CWBZAESOUBENAP-IKACCGSXSA-N
Synonyms: SCHEMBL10063368, 1-(4-(((2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-2,6-dihydroxyphenyl)-3-(4-hydroxyphenyl, AKOS015965309, AC-20275, AC-34870, NS00009070
Theoretical properties:
molecular_formula: C27H34O14
molecular_weight: 582.5 g/mol
exact_mass: 582.19485575 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 9
hydrogen_bond_acceptor_count: 14
rotatable_bond_count: 9
heavy_atom_count: 41
topological_polar_surface_area: 236 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: (2S)-2-azaniumyl-5-{2-[4-(hydroxymethyl)phenyl]hydrazino}-5-oxopentanoate
SMILES: O=C([O-])[C@@H]([NH3+])CCC(=O)NNc1ccc(CO)cc1
InChIKey: SRSPQXBFDCGXIZ-JTQLQIEISA-N
Synonyms: (2S)-2-azaniumyl-5-{2-[4-(hydroxymethyl)phenyl]hydrazino}-5-oxopentanoate, agaritine zwitterion, CHEBI:57285
Theoretical properties:
molecular_formula: C12H17N3O4
molecular_weight: 267.28 g/mol
exact_mass: 267.12190603 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 6
heavy_atom_count: 19
topological_polar_surface_area: 129 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Agaritine zwitterion is zwitterionic form of agaritine. It is a tautomer of an agaritine.
Compound: Methylarginine
SMILES: O=C(O)C(N)CCCNC(=N)NC
InChIKey: NTNWOCRCBQPEKQ-UHFFFAOYSA-N
Synonyms: Methylarginine, RefChem:1089670, 2-amino-5-((N'-methylcarbamimidoyl)amino)pentanoic acid, CHEMBL312870, H-Arg(Me)-OH acetate salt, L-NMMA;Tilarginine;Targinine, Ng-METHYL-L-ARGININE ACETATE, t-arginine, 8-monomethylarginine, nomega-methyl-l-arginine, 2-Amino-5-(N''-methyl-guanidino)-pentanoic acid, Spectrum2_001482, Spectrum3_001522, Spectrum4_000549, Spectrum5_001717, BSPBio_002904, KBioGR_001217, DivK1c_001002, SPBio_001463, SCHEMBL7450191, SCHEMBL10198569, SCHEMBL12028766, SCHEMBL23099403, KBio1_001002, KBio3_002404, DTXSID50860196, NINDS_001002, BDBM50030279, NSC683245, N~5~-(N-Methylcarbamimidoyl)ornithine, NSC-683245, IDI1_001002, NCGC00015698-02, 2aAminoa5a(N'amethylcarbamimidamido)pentanoic acid, Q6823955
Theoretical properties:
molecular_formula: C7H16N4O2
molecular_weight: 188.23 g/mol
exact_mass: 188.12732577 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 13
topological_polar_surface_area: 114 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: The zwitterionic form of <em>N</em><small><sup>ω</small></sup>-methyl-<small>L</small>-arginine in which the imino nitrogen has been protonated.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: N-Methylarginine is an inhibitor of nitric oxide synthase.  Chemically, it is a methyl derivative of the amino acid arginine.  It is used as a biochemical tool in the study of physiological role of nitric oxide.
The inhibiting effect of N-methylarginine on vasodilation is lower in hypertensive patients than in normal subjects, indicating endothelial dysfunction. The inhibiting effect of N-methylarginine on vasodilation declines progressively with age, but has been restored with vitamin C in the oldest subjects.
SMILES: O=[N+]([O-])/N=C(/N(N=O)C)\N
InChIKey: VZUNGTLZRAYYDE-UHFFFAOYSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An <em>N</em>-nitroguanidine compound having nitroso and methyl substituents at the <em>N</em>'-position
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Cucurbitine
SMILES: O=C(O)[C@]1(N)CNCC1
InChIKey: DWAKXSZUASEUHH-RXMQYKEDSA-N
Synonyms: Cucurbitine, 6807-92-7, (3R)-3-aminopyrrolidine-3-carboxylic acid, Cucurbitin, 82AL4JJ8J2, DTXSID20218286, 3-Pyrrolidinecarboxylic acid, 3-amino-, (R)-, RefChem:919262, DTXCID40140777, (3R)-3-aminopyrrolidin-1-ium-3-carboxylate, (R)-3-Aminopyrrolidine-3-carboxylic acid, 3-Pyrrolidinecarboxylic acid, 3-amino-, (3R)- (9CI), (+)-Cucurbitin, (+)-cucurbitine, MFCD08274553, ZINC19851354, (r)-3-amino-3-pyrrolidinecarboxylic acid, UNII-82AL4JJ8J2, 3-Pyrrolidinecarboxylic acid, 3-amino-, (3R)-, CHEBI:3954, SCHEMBL28595938, AKOS022182526, AT31552, CS-0000119, EN300-88062, (R)-3-AMINO-PYRROLIDINE-3-CARBOXYLIC ACID, Q2667749
Theoretical properties:
molecular_formula: C5H10N2O2
molecular_weight: 130.15 g/mol
exact_mass: 130.074227566 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 9
topological_polar_surface_area: 75.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cucurbitine is a non-proteinogenic alpha-amino acid.
wikipedia: Cucurbitin is an amino acid and a carboxypyrrolidine that is found in Cucurbita seeds.  Cucurbitin causes degenerative changes in the reproductive organs of parasitic flatworms called flukes.
Compound: Benmoxin
SMILES: O=C(NNC(c1ccccc1)C)c2ccccc2
InChIKey: BEWNZPMDJIGBED-UHFFFAOYSA-N
Synonyms: Benmoxin, Benmoxine, N'-(1-phenylethyl)benzohydrazide, 7654-03-7, MEBAMOXINE, Benmoxina, Benmoxinum, XC9FY2SGBG, DTXSID0046220, 1-Benzoyl-2-(alpha-methylbenzyl)hydrazine, DTXCID8026220, RefChem:117012, 231-619-6, Nerusil, Neuralex, 75-20 C, NCGC00160545-01, Benzoic acid 2-(.alpha.-methylbenzyl)hydrazide, Benmoxin [INN:DCF], Benmoxine [INN-French], Benmoxinum [INN-Latin], Benmoxina [INN-Spanish], Benaoxin, EINECS 231-619-6, BRN 0749268, Benzoic acid 2-(1-phenylethyl)hydrazide, UNII-XC9FY2SGBG, BENMOXIN [INN], BENMOXINE [MI], (alpha-Methylbenzyl)-1-benzoyl-2-hydrazine, 1-(Benzoyl)-2-(alpha-methylbenzyl)hydrazine, Benzoic acid 2-(alpha-methylbenzyl)hydrazide, Hydrazine, 1-benzoyl-2-(alpha-methylbenzyl)-, SCHEMBL54431, MLS006011571, orb1987108, CHEMBL1877495, CHEBI:134978, GLXC-02862, Tox21_111888, AKOS024342460, DB09246, Benzoic acid 2-(1-phenylethyl)hydrazine, Benzoic acid, 2-(1-phenylethyl)hydrazide, SMR001550642, 1-alpha-methyl-benzyl-2-benzoyl-hydrazine, CAS-7654-03-7, NS00046116, (.alpha.-Methylbenzyl)-1-benzoyl-2-hydrazine, 1-(Benzoyl)-2-(.alpha.-methylbenzyl)hydrazine, Hydrazine, 1-benzoyl-2-(.alpha.-methylbenzyl)-, SR-01000944373, Q4889584, SR-01000944373-1, Z1232905873
Theoretical properties:
molecular_formula: C15H16N2O
molecular_weight: 240.30 g/mol
exact_mass: 240.126263138 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 18
topological_polar_surface_area: 41.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Benmoxin is a member of benzoic acids.
chembl: BENMOXIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Benmoxin (trade names Neuralex, Nerusil), also known as mebamoxine, is an irreversible and nonselective monoamine oxidase inhibitor (MAOI) of the hydrazine class. It was synthesized in 1967 and was subsequently used as an antidepressant in Europe, but is now no longer marketed.
Compound: PHCCC
SMILES: O=C(Nc1ccccc1)C23Oc4c(cccc4)\C(\C2C3)=N\O
InChIKey: FPXPIEZPAXSELW-CYVLTUHYSA-N
Synonyms: PHCCC, 177610-87-6, 179068-02-1, (E)-7-(Hydroxyimino)-N-phenyl-1,1a,7,7a-tetrahydrocyclopropa[b]chromene-1a-carboxamide, (7E)-7-hydroxyimino-N-phenyl-1,7a-dihydrocyclopropa[b]chromene-1a-carboxamide, MFCD00947860, 7-(hydroxyimino)-N-phenyl-7,7a-dihydrocyclopropa[b]chromene-1a(1H)-carboxamide, Benzo[b]cyclopropa[e]pyran-1a(1H)-carboxamide,7,7a-dihydro-7-(hydroxyimino)-N-phenyl-, (E)- (9CI), PHCCC cpd, (-) PHCCC, (E)-PHCCC, CHEMBL164770, GTPL1416, orb2802532, SCHEMBL12648373, CHEBI:91731, GLXC-02563, HMS3412A03, HMS3676A03, (6E)-6-(hydroxyimino)-N-phenyl-2-oxatricyclo[5.4.0.0?,?]undeca-1(7),8,10-triene-3-carboxamide, Benzo[b]cyclopropa[e]pyran-1a(1H)-carboxamide, 7,7a-dihydro-7-(hydroxyimino)-N-phenyl-, (E)-, EX-A2019, AKOS024456338, CS-5719, NCGC00024947-02, AC-35361, AS-53727, HY-100409, CS-0034991, P16954, SR-01000597465, SR-01000597465-1, BRD-A48257147-001-01-9, BRD-A59709458-001-01-8, (E)-7-(hydroxyimino)-N-phenyl-7,7a-dihydrocyclopropa[b]chromene-1a(1H)-carboxamide, Benzo[b]cyclopropa[e]pyran-1a(1H)-carboxamide,7,7a-dihydro-7-(hydroxyimino)-N-phenyl-,(E)-(9ci)
Theoretical properties:
molecular_formula: C17H14N2O3
molecular_weight: 294.30 g/mol
exact_mass: 294.10044231 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 22
topological_polar_surface_area: 70.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 7-hydroxyimino-N-phenyl-1,7a-dihydrocyclopropa[b][1]benzopyran-1a-carboxamide is a 1-benzopyran.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: PHCCC is a research drug which acts as a glutamate receptor ligand, particularly being a positive allosteric modulator at the mGluR4 subtype, as well as an agonist at mGluR6. It has anxiolytic effects in animal studies. PHCCC and similar drugs have been suggested as novel treatments for Parkinson's disease.
SMILES: O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@@H]2OC[C@H]1C2
InChIKey: LQANGKSBLPMBTJ-BRSNVKEHSA-N
Theoretical properties:
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: Aspartic acid-beta-4-nitroanilide
SMILES: O=[N+]([O-])c1ccc(NC(=O)NCCC(=O)O)cc1
InChIKey: MYMZLBHZVRWYRE-UHFFFAOYSA-N
Synonyms: Aspartic acid-beta-4-nitroanilide, 102-66-9, Aspartic acid-beta-p-nitroanilide, N-(4-Nitrophenyl)-N'-(carboxyethyl)urea, DTXSID20144516, RefChem:926516, DTXCID5067007, N-(((4-Nitrophenyl)amino)carbonyl)-beta-alanine, 3-[(4-nitrophenyl)carbamoylamino]propanoic acid, MFCD01025060, CHEMBL82045, SCHEMBL27182713, AKOS009503471, N-[(4-nitrophenyl)carbamoyl]-beta-alanine, 1-(2'-carboxyethyl)-3-(4'nitrophenyl) urea, beta-Alanine, N-(((4-nitrophenyl)amino)carbonyl)-
Theoretical properties:
molecular_formula: C10H11N3O5
molecular_weight: 253.21 g/mol
exact_mass: 253.06987046 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 18
topological_polar_surface_area: 124 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.
SMILES: N(=N)C(N)N
InChIKey: DRCHNMARIZRTKI-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: CH6N4
molecular_weight: 74.09 g/mol
exact_mass: 74.059246208 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 5
topological_polar_surface_area: 88.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Botrydial
SMILES: O=C(O[C@@H]1[C@@H]2[C@@](O)([C@](C=O)(C)CC2(C)C)[C@@H](C=O)[C@@H](C1)C)C
InChIKey: SJFIYVCSGNWVPJ-GKKOWQTJSA-N
Synonyms: Botrydial, 54986-75-3, (1S,3aR,4S,6R,7S,7aS)-1,7-diformyl-7a-hydroxy-1,3,3,6-tetramethyloctahydro-1H-inden-4-yl acetate, 2VQE1Z1G8Q, CHEBI:3159, DTXSID20970337, [(1S,3aR,4S,6R,7S,7aS)-1,7-diformyl-7a-hydroxy-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroinden-4-yl] acetate, ((1S,3aR,4S,6R,7S,7aS)-1,7-diformyl-7a-hydroxy-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroinden-4-yl) acetate, RefChem:121086, DTXCID101397869, UNII-2VQE1Z1G8Q, BOTRYDIAL [MI], CHEMBL476877, SCHEMBL7708121, LMPR0103640001, ((1S,3aR,4S,6R,7S,7aR)-1,7-Diformyl-7a-hydroxy-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroinden-4-yl) acetate, C09622, Q4948811, (1S,3AR,4S,6R,7S,7AS)-4-(ACETYLOXY)OCTAHYDRO-7A-HYDROXY-1,3,3,6-TETRAMETHYL-1H-INDENE-1,7-DICARBOXALDEHYDE, 1H-INDENE-1,7-DICARBOXALDEHYDE, 4-(ACETYLOXY)OCTAHYDRO-7A-HYDROXY-1,3,3,6-TETRAMETHYL-, (1S,3AR,4S,6R,7S,7AS)-
Theoretical properties:
molecular_formula: C17H26O5
molecular_weight: 310.4 g/mol
exact_mass: 310.17802393 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 22
topological_polar_surface_area: 80.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Botrydial is a cytotoxic fungal metabolite isolated from plant tissues infected by phytopathogen Botrytis cinerea. It has a role as a mycotoxin.
chebi: A cytotoxic fungal metabolite isolated from plant tissues infected by phytopathogen <em>Botrytis cinerea</em>.
chembl: BOTRYDIAL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Botrydial is secondary metabolite secreted by the fungus Botrytis cinerea which is phytotoxic. Chemically it is a sesquiterpene. Botrydial was first isolated and described in 1974. B. cinerea is the causal agent of gray mold disease and is known to attack a wide range of plants (over 200 species) producing leaf-spot diseases and mildews on lettuces and tomatoes as well as rotting berries. For this reason, botrydial, as well as other B. cinerea originated sesquiterpene metabolites, represent an economically important disease for ornamental and agriculturally important crops. From all the metabolites produced by this fungus, Botrydial exhibits the highest phytotoxic activity.