JAZL/ChemGist-CHON huggingface dataset:
Compound: Mycosubtilin
SMILES: O=C1N2[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](CO)C(N[C@H](C(NC(CC(N[C@H](C(N[C@H]1CCC(=O)N)=O)CC(=O)N)=O)CCCCCCCCCCC(CC)C)=O)CC(=O)N)=O)CC(=O)N)CC(=O)N)Cc3ccc(O)cc3)CCC2
InChIKey: RCIPRGNHNAEGHR-ZLHAWHIKSA-N
Synonyms: Mycosubtilin, Mycosubtiline, 1392-60-5, Pyrrolo(1,2-g)(1,4,7,10,13,16,19,22,25)nonaazacyclooctacosine, cyclic peptide deriv., 3-[(3S,6S,13S,16R,19R,22R,25R,28S)-6,13,19,22-tetrakis(2-amino-2-oxoethyl)-16-(hydroxymethyl)-25-[(4-hydroxyphenyl)methyl]-10-(11-methyltridecyl)-2,5,8,12,15,18,21,24,27-nonaoxo-1,4,7,11,14,17,20,23,26-nonazabicyclo[26.3.0]hentriacontan-3-yl]propanamide, SCHEMBL21303808, DTXSID501028303, Q19361671
Theoretical properties:
molecular_formula: C55H86N14O16
molecular_weight: 1199.4 g/mol
exact_mass: 1198.63462271 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 15
hydrogen_bond_acceptor_count: 16
rotatable_bond_count: 26
heavy_atom_count: 85
topological_polar_surface_area: 509 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Mycosubtilin is a natural lipopeptide with antifungal and hemolytic activities and isolated from Bacillus species. It belongs to the iturin lipopeptide family.
Compound: azetidin-2-one
SMILES: O=C1NCC1
InChIKey: MNFORVFSTILPAW-UHFFFAOYSA-N
Synonyms: azetidin-2-one, 2-Azetidinone, 930-21-2, beta-Propiolactam, Azetidinone, Propiolactam, CHEBI:327119, DTXSID30239225, RefChem:85518, DTXCID50161716, 628-180-1, beta-Lactam, MFCD00013328, CHEMBL344042, CHEBI:35627, beta-Lactams, 2-Azetdinone, azetidine-2-one, 2-Azetidinone, 98%, Epitope ID:117418, Epitope ID:141488, SCHEMBL42430, SCHEMBL51639, SCHEMBL828805, orb3029247, SCHEMBL1035336, SCHEMBL11109726, PDK0405, 2-azetidinone; 2-azacyclobutanone, STR01840, BBL100059, BDBM50621580, SBB056216, STL511031, AKOS005255094, CS-W011364, PS-9375, SB50691, BP-14091, FA149644, EN300-70816, F036826, Q21099588, InChI=1/C3H5NO/c5-3-1-2-4-3/h1-2H2,(H,4,5
Theoretical properties:
molecular_formula: C3H5NO
molecular_weight: 71.08 g/mol
exact_mass: 71.037113783 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 5
topological_polar_surface_area: 29.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Beta-lactam is a lactam in which the amide bond is contained within a four-membered ring, which includes the amide nitrogen and the carbonyl carbon.
chebi: An unsubstituted β-lactam compound.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Ezetimibe, sold under the brand name Zetia among others, is a medication used to treat high blood cholesterol and certain other lipid abnormalities. Generally it is used together with dietary changes and a statin. Alone, it is less preferred than a statin. It is taken by mouth. It is also available in the fixed-dose combinations ezetimibe/simvastatin, ezetimibe/atorvastatin, ezetimibe/rosuvastatin, and ezetimibe/bempedoic acid.
The most commonly reported adverse events include upper respiratory tract infections, joint pain, diarrhea, and tiredness. Serious side effects may include anaphylaxis, liver problems, depression, and muscle breakdown. Use in pregnancy and breastfeeding is of unclear safety. Ezetimibe works by decreasing cholesterol absorption in the intestines.
Ezetimibe was approved for medical use in the United States in 2002. It is available as a generic medication. In 2023, it was the 70th most commonly prescribed medication in the United States, with more than 9 million prescriptions.
SMILES: Oc1ccc(/C=C/C)cc1
InChIKey: UMFCIIBZHQXRCJ-NSCUHMNNSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A phenylpropanoid that is phenol substituted at position 4 by a prop-1-enyl group (the <i>trans</i>-isomer)
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: GR 196429
SMILES: O=C(NCCN1c2c3c(OCC3)ccc2CC1)C
InChIKey: LTYWTNUOUBBVNZ-UHFFFAOYSA-N
Synonyms: GR 196429, GR196429, GR-196429, RefChem:144235, 170729-12-1, N-[2-(2,3,7,8-tetrahydrofuro[2,3-g]indol-1-yl)ethyl]acetamide, Acetamide, N-[2-(2,3,7,8-tetrahydro-1H-furo[2,3-g]indol-1-yl)ethyl]-, LTYWTNUOUBBVNZ-UHFFFAOYSA-N, PDSP1_001783, GTPL1349, orb1700503, SCHEMBL1770631, BDBM85064, DTXSID401030521, PDSP2_001766, AKOS040748442, CAS_5311134, NSC_5311134, DA-53692, HY-116046, CS-0063592, L013171, Q19597366, N-[2-(2,3,7,8-Tetrahydro-1H-furo[2,3-g]indol-1-yl)-ethyl]-acetamide, N-[2-(2,3,7,8-Tetrahydro-1H-furo[2,3-g]indol-1-yl)ethyl]-acetamide
Theoretical properties:
molecular_formula: C14H18N2O2
molecular_weight: 246.30 g/mol
exact_mass: 246.136827821 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 18
topological_polar_surface_area: 41.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 36888-99-0
SMILES: O=C1NC(=O)C(=c2[nH]c(=C3C(=O)NC(=O)NC3=O)c4c2cccc4)C(N1)=O
InChIKey: JSBMGPVJAADXIZ-UHFFFAOYSA-N
Synonyms: 36888-99-0, 5,5'-(1H-Isoindole-1,3(2H)-diylidene)dibarbituric acid, 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5'-(1H-isoindole-1,3(2H)-diylidene)bis-, EINECS 253-256-2, 1,3-Di(2,4,6-trioxohexahydro-5-pyrimidinylidene)isoindole, EC 253-256-2, 253-256-2, RefChem:442811, ZW25289FVV, 5-[3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)isoindol-1-ylidene]-1,3-diazinane-2,4,6-trione, Isoindolineyellow, C16H9N5O6, YELLOW 2RP-CF, UNII-ZW25289FVV, PALIOTOL YELLOW 1820, orb2565490, SCHEMBL2734090, DTXSID7068007, SCHEMBL29353442, VXQNQGCWKZPKET-UHFFFAOYSA-N, HY-D0284, FANCHON FAST YELLOW Y 5700, CI 56298, FP164824, CS-0010187, NS00005431, W-109220, 5,5'-(1H-Isoindole-1,3(2H)-diylidene)di(1,3-diazinane-2,4,6-trione), 5,5'-(1H-Isoindole-1,3(2H)-diylidene)di(2,4,6(1H,3H,5H)-pyrimidinetrione), 5-[3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)isoindol-1-ylidene]hexahydropyrimidine-2,4,6-trione
Theoretical properties:
molecular_formula: C16H9N5O6
molecular_weight: 367.27 g/mol
exact_mass: 367.05528302 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 1
heavy_atom_count: 27
topological_polar_surface_area: 166 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Pigment yellow 139 is an organic compound that is used as a yellow-orange pigment.  It is classified as a derivative of isoindoline. This yellow-orange solid is virtually insoluble in most solvents.
It is prepared by addition of ammonia to phthalonitrile to give diiminoisoindole, which in turn condenses with barbituric acid.
Compound: 1,3-DIMETHYLBUTYLAMINE
SMILES: NC(CC(C)C)C
InChIKey: UNBMPKNTYKDYCG-UHFFFAOYSA-N
Synonyms: 1,3-DIMETHYLBUTYLAMINE, 108-09-8, 2-Amino-4-methylpentane, 4-Methyl-2-aminopentane, 1,3-Dimethylbutanamine, Butylamine, 1,3-dimethyl-, 1,3-Dimethyl butylamine, 4-amino-2-methylpentane, KXP599H5R6, DTXSID4025113, 4-amino-2-pentanamine, NSC-48080, J35.117B, DTXCID205113, DL-1,3-DIMETHYLBUTYLAMINE, RefChem:72728, 203-549-6, 4-methylpentan-2-amine, 2-Pentanamine, 4-methyl-, (1,3-Dimethylbutyl)amine, MFCD00008088, 1,3-Dimethyl-n-butylamine, MLS002454356, SMR001371983, CCRIS 4800, 1,3-dimethylbutylamin, 4-methyl-2-pentanamine, 1,3-dimethyl-butylamine, EINECS 203-549-6, NSC 48080, UN2379, UNII-KXP599H5R6, Pentergy, 1,3-DMBA, AI3-35094, Butylamine,3-dimethyl-, 4-methylpent-2-ylamine, 2-pentanamine, 4-methyl, cid_7908, SCHEMBL11229, SCHEMBL103448, 1,3-Dimethylbutylamine, 98%, SCHEMBL1782582, SCHEMBL5609693, SCHEMBL7456411, 1,3-Dimethylbutylamine [UN2379]  [Flammable liquid], CHEMBL1447446, SCHEMBL27789015, SCHEMBL28304919, BDBM74420, WLN: ZY1&1Y1&1, ALBB-021344, NSC48080, Tox21_201157, EBC-47178, GEO-03466, SBB006671, STL168050, AKOS000134311, AKOS017258605, UN 2379, (+/-)-1,3-DIMETHYLBUTYLAMINE, (+/-)-4-METHYL-2-PENTANAMINE, 1,3-DIMETHYLBUTYLAMINE [WHO-DD], NCGC00091725-01, NCGC00091725-02, NCGC00258709-01, CAS-108-09-8, FD129494, PD043017, DB-040811, D0694, NS00023491, EN300-41148, N12044, Q19595727
Theoretical properties:
molecular_formula: C6H15N
molecular_weight: 101.19 g/mol
exact_mass: 101.120449483 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 7
topological_polar_surface_area: 26 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 223 to 228 °F at 760 mmHg (NTP, 1992)
density: 0.75 at 68 °F (NTP, 1992) - Less dense than water; will float
flash_point: 55 °F (NTP, 1992)
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 1,3-Dimethylbutylamine (1,3-DMBA, dimethylbutylamine, DMBA, 4-amino-2-methylpentane, or AMP), is a stimulant drug structurally related to methylhexanamine where a butyl group replaces the pentyl group. The compound is an aliphatic amine. 
The hydrochloride and citrate salts of DMBA has been identified as unapproved ingredients in some over-the-counter dietary supplements, in which it is used in an apparent attempt to circumvent bans on methylhexanamine. The U.S. Food and Drug Administration (FDA) considers any dietary supplement containing DMBA to be "adulterated".  Despite the FDA's opposition, DMBA continues to be sold in the US.
There are no known human safety studies on DMBA and its health effects are entirely unknown.
DMBA is not an agonist of the rodent or human trace amine-associated receptor 1 (TAAR1).
Compound: Anthanthrone
SMILES: O=c1c2c3-c4c(c(=O)c5c3c(ccc5)cc2)ccc6c4c1ccc6
InChIKey: PGEHNUUBUQTUJB-UHFFFAOYSA-N
Synonyms: Anthanthrone, Dibenzo[def,mno]chrysene-6,12-dione, Anthanthron, Anthanthrenequinone, Helanthrene Orange GK, Dibenzo(def,mno)chrysene-6,12-dione, Anthranthrone, Anthanthrone orange, EINECS 211-372-0, Naphtho[7,8,1,2,3-nopqr]tetraphene-6,12-dione, T93Y5J867C, NSC-30986, ANTHRACENE-1(4H)-THIONE, DTXSID00214302, NSC 30986, Naphtho(7,8,1,2,3-nopqr)tetraphene-6,12-dione, RefChem:112989, DTXCID60136793, PGEHNUUBUQTUJB-UHFFFAOYSA-N, 641-13-4, hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene-12,22-dione, NSC30986, Dibenzo[def,12-dione, Dibenzochrysene-6,12-dione, UNII-T93Y5J867C, SCHEMBL7369249, SCHEMBL29353862, AKOS000592947, NS00042171, ST50299513, Q19903305
Theoretical properties:
molecular_formula: C22H10O2
molecular_weight: 306.3 g/mol
exact_mass: 306.068079557 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 24
topological_polar_surface_area: 34.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Anthanthrone is a synthetic anthraquinone.  Its derivative 4,10-dibromoanthanthrone (Pigment Red 168) is a component of some industrial paints.  It is prepared from naphthostyril.
SMILES: O=C1OC[C@@H](N1[C@@H]2C(=O)N([C@@H](C(=O)N[C@@H](c3ccccc3)C)CC(=O)N4CCC(N5CCCCC5)CC4)[C@@H]2/C=C/c6ccccc6)c7ccccc7
InChIKey: FJUKOXWSIGULLE-JVOQCOEYSA-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: Odalasvir
SMILES: O=C(OC)N[C@H](C(=O)N1[C@@H]2[C@@H](CCCC2)C[C@H]1c3nc4ccc(cc4[nH]3)-c5c6ccc(c5)CCc7c(cc(CC6)cc7)-c8cc9[nH]c([C@H]%10N(C(=O)[C@@H](NC(=O)OC)C(C)C)[C@H]%11CCCC[C@H]%11C%10)nc9cc8)C(C)C
InChIKey: LSYBRGMTRKJATA-IVEWBXRVSA-N
Synonyms: Odalasvir, 1415119-52-6, OVR52K7BDW, ACH-0143102, DTXSID401032258, Carbamic acid, N,N'-(tricyclo(8.2.2.24,7)hexadeca-4,6,10,12,13,15-hexaene-5,11-diylbis(1H-benzimidazole-6,2-diyl((2S,3aS,7aS)-octahydro-1H-indole-2,1-diyl)((1S)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl)))bis-, C,C'-dimethyl ester, Dimethyl N,N'-(1,4(1,4)-dibenzenacyclohexaphane-12,42-diylbis(1hbenzimidazole-5,2-diyl((2S,3aS,7aS)-octahydro-1H-indole-2,1-diyl)((2S)-3-methyl-1-oxobutan-1,2-diyl)))biscarbamate, Methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate, odalasvirum, methyl N-((2S)-1-((2S,3aS,7aS)-2-(6-(11-(2-((2S,3aS,7aS)-1-((2S)-2-(methoxycarbonylamino)-3-methylbutanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)-3H-benzimidazol-5-yl)-5-tricyclo(8.2.2.24,7)hexadeca-1(12),4,6,10,13,15-hexaenyl)-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-methyl-1-oxobutan-2-yl)carbamate, RefChem:856151, DTXCID701517267, C,C'-Dimethyl N,N'-(tricyclo(8.2.2.24,7)hexadeca-4,6,10,12,13,15-hexaene-5,11-diylbis(1H-benzimidazole-6,2-diyl((2S,3aS,7aS)-octahydro-1H-indole-2,1-diyl)((1S)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl)))bis(carbamate), Odalasvir (ACH-3102), ACH-3102, Dimethyl ((2S,2'S)-((2S,2'S,3aS,3a'S,7aS,7a'S)-(1,4(1,4)-dibenzenacyclohexaphane-12,43-diylbis(1H-benzo[d]imidazole-6,2-diyl))bis(octahydro-1H-indole-2,1-diyl))bis(3-methyl-1-oxobutane-1,2-diyl))dicarbamate, Odalasvir [USAN:INN], UNII-OVR52K7BDW, Odalasvir [INN], ODALASVIR [USAN], ODALASVIR [WHO-DD], orb1738749, CHEMBL3544977, SCHEMBL14122808, SCHEMBL18685009, SCHEMBL19236067, SCHEMBL29379282, DB13041, Q4650666
Theoretical properties:
molecular_formula: C60H72N8O6
molecular_weight: 1001.3 g/mol
exact_mass: 1000.55748205 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 12
heavy_atom_count: 74
topological_polar_surface_area: 175 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ODALASVIR is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Odalasvir (INN, previously known as ACH-3102) is an investigational new drug in development for the treatment of hepatitis C.  It is an NS5A inhibitor. The NS5A protein serves multiple functions at various stages of the viral life cycle, including viral replication. NS5A also plays a role in the development of interferon-resistance, a common cause of treatment failure. It is under development by Achillion Pharmaceuticals.
SMILES: O=C1c2c(O)c3c(C[C@@](O)(/C(=N/NC(=O)CCCCCN4C(=O)C=CC4=O)/CO)C[C@@H]3O[C@@H]5O[C@H]([C@@H](O)[C@H](C5)N)C)c(c2C(=O)c6c1c(OC)ccc6)O
InChIKey: OBMJQRLIQQTJLR-USGQOSEYSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: Aldoxorubicin is a 6-maleimidocaproyl hydrazone derivative prodrug of the anthracycline antibiotic doxorubicin (DOXO-EMCH) with antineoplastic activity. Following intravenous administration, aldoxorubicin binds selectively to the cysteine-34 position of albumin via its maleimide moiety. Doxorubicin is released from the albumin carrier after cleavage of the acid-sensitive hydrazone linker within the acidic environment of tumors and, once located intracellularly, intercalates DNA, inhibits DNA synthesis, and induces apoptosis. Albumin tends to accumulate in solid tumors as a result of high metabolic turnover, rapid angiogenesis, hypervasculature, and impaired lymphatic drainage. Because of passive accumulation within tumors, this agent may improve the therapeutic effects of doxorubicin while minimizing systemic toxicity. (NCIt)
chembl: ALDOXORUBICIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
Compound: 1,2-Diformylhydrazine
SMILES: O=CNNC=O
InChIKey: POVXOWVFLAAVBH-UHFFFAOYSA-N
Synonyms: 1,2-Diformylhydrazine, 628-36-4, 1,2-Hydrazinedicarboxaldehyde, DIFORMYLHYDRAZINE, Bicarbamaldehyde, Diformohydrazide, N,N'-Diformylhydrazine, s-Diformohydrazide, s-Diformylhydrazine, Hydrazine, 1,2-diformyl-, DTXSID8020468, NSC-54729, RM2E8R3N3L, DTXCID00468, RefChem:71887, 211-040-5, N'-formylformohydrazide, N'-Formylformic hydrazide, Formic acid, hydrazodi-, 1,2-Diformylhydrazin, MFCD00003275, NSC 54729, Hydrazodicarbaldehyde, sym-Diformylhydrazine, CCRIS 1863, 1,2-Diformylhydrazin [German], Hydrazinedicarboxaldehyde, EINECS 211-040-5, BRN 1740259, AI3-62052, diformyl hydrazine, bisformyl hydrazine, sym-diformyl hydrazine, DIFORMYLHYDRAZIDE, Hydrazine,2-diformyl-, WLN: VHMMVH, N'-Formylformic hydrazide #, 4-02-00-00086 (Beilstein Handbook Reference), SCHEMBL539827, 1,2-Diformylhydrazine, 97%, SCHEMBL1266039, SCHEMBL2229482, CHEMBL3185965, DIFORMYLHYDRAZINE, 1,2-, ALBB-017779, NSC54729, Tox21_200133, STL553965, AKOS015915288, CS-W001208, FD66381, NCGC00248537-01, NCGC00257687-01, AS-57470, CAS-628-36-4, SY012914, DB-054302, D4595, NS00042235, EN300-157892, F14871, F371945, Q19903951
Theoretical properties:
molecular_formula: C2H4N2O2
molecular_weight: 88.07 g/mol
exact_mass: 88.027277375 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 58.2 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: 1,2-Diformylhydrazine is the chemical compound with the formula N2H2(CHO)2.  It is a white, water-soluble solid.  A related species is the monoformyl analog, called formic hydrazide (HCON2H3, 624-84-0 ).
As verified by X-ray crystallography, it is a planar molecule with N-N, N-C, and C=O distances of 1.38, 1.33 and 1.24 Å, respectively.
Compound: Methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILES: O=C(OC)C1CC2OC2CC1
InChIKey: QCGKUFZYSPBMAY-UHFFFAOYSA-N
Synonyms: Methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate, 7-Oxabicyclo[4.1.0]heptane-3-carboxylic acid, methyl ester, DTXSID00884680, methyl 3,4-epoxycyclohexanecarboxylate, 7-Oxabicyclo(4.1.0)heptane-3-carboxylic acid, methyl ester, methyl 7-oxabicyclo(4.1.0)heptane-3-carboxylate, RefChem:546988, DTXCID101024109, 885-010-0, 41088-52-2, methyl 3,4-epoxycyclohexane carboxylate, MFCD13185927, 3,4-epoxycyclohexanecarboxylate methyl ester, 3,4-Epoxycyclohexane carboxylic acid, methyl ester, 7-OXABICYCLO[4.1.0]HEPTANE-3-CARBOXYLIC ACID METHYL ESTER, SCHEMBL668029, AKOS015901832, DS-4341, SY116328, methyl-3',4'-epoxycyclohexane carboxylate, CS-0150729, EN300-313806, Methyl7-oxabicyclo[4.1.0]heptane-3-carboxylate, 3,4-Epoxycyclohexane carboxylic acid,methyl ester, F237822, methyl 7-oxabicyclo[4.1.0]heptane-4-carboxylate, Q19694319, Z1255374199, 1,2-Epoxy-4-methoxycarbonylcyclohexane; 3,4-Cyclohexene oxide-1-carboxylic acid methyl ester; Methyl 3,4-epoxycyclohexane-1-carboxylate; ERL 4140
Theoretical properties:
molecular_formula: C8H12O3
molecular_weight: 156.18 g/mol
exact_mass: 156.078644241 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 11
topological_polar_surface_area: 38.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 3,4-Epoxycyclohexylmethyl-3',4'-epoxycyclohexane carboxylate (ECC) is a cycloaliphatic epoxy resin which is used in many industrial applications. It reacts by cationic polymerization using thermolatent photoinitiators to form crosslinked insoluble thermosets. Formulations based on cycloaliphatic epoxy resins such as ECC are known to form by curing thermosets with high heat and chemical resistance and good adhesion.
SMILES: O=C(O)CCC/C=C\C/C=C/C=C/[C@@H](O)CCCCC
InChIKey: KUKJHGXXZWHSBG-WBGSEQOASA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A trienoic fatty acid that consists of (5<i>Z</i>,8<i>E</i>,10<i>E</i>)-heptadeca-5,8,10-trienoic acid bearing an additional 12<i>S</i>-hydroxy substituent.
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Sedanolide
SMILES: O=C1OC(CCCC)C2C1=CCCC2
InChIKey: UPJFTVFLSIQQAV-UHFFFAOYSA-N
Synonyms: Sedanolide, 6415-59-4, 3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one, DTXSID001027843, 1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-, RefChem:931567, DTXCID50220296, 3-butyl-3a,4,5,6-tetrahydroisobenzofuran-1(3H)-one, MFCD00171327, trans-Sedanolide, Sedanolid, CCRIS 7108, trans-Neocnidilide, Sedanolide, trans-, 3-Butyl-3a,4,5,6-tetrahydro-1(3H)-isobenzofuranone, orb1301513, SCHEMBL7651293, 1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-, (3S,3aR)-, CHEMBL2165230, CHEBI:167849, EAA56733, HY-N2114, AKOS006281161, EBC-615501, FS41667, AC-34894, MS-23054, DB-054619, CS-0018635, NS00018347, 3-butyl-3a,4,5,6-tetrahydro-3H-2-benzouran-1-one, 3-butyl-3a,4,5,6-tetrahydro-3H-isobenzofuran-1-one, Q21099594, 3-Butyl-3a,4,5,6-tetrahydro-1(3H)-isobenzofuranone, 9CI, 3861-62-9
Theoretical properties:
molecular_formula: C12H18O2
molecular_weight: 194.27 g/mol
exact_mass: 194.130679813 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 14
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 34.5 - 35 °C
Descriptions:
pubchem: Sedanolide is a member of 2-benzofurans.
chembl: SEDANOLIDE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Sedanolide is a tetrahydrophthalide compound with the molecular formula C12H18O2.
It is reported that sedanolide is one of the flavor constituents of celery oil from fresh celery.
Compound: 2,3-PENTANEDIONE
SMILES: O=C(C(=O)C)CC
InChIKey: TZMFJUDUGYTVRY-UHFFFAOYSA-N
Synonyms: 2,3-PENTANEDIONE, pentane-2,3-dione, 600-14-6, Acetylpropionyl, Acetyl propionyl, 2,3-Pentadione, FEMA No. 2841, K4WBE45SCM, DTXSID6051435, NSC-7613, CHEBI:52774, RefChem:442619, DTXCID5030036, 209-984-8, Acetylpropionyl (VAN), 2,3-pentandione, ethyl methyl diketone, 2,3-pentane-dione, Pentan-2,3-dione, MFCD00009313, CH3C(O)C(O)C2H5, Acetylpropionyl; NSC 7613, Acetyl propionyl (natural), ?2,3-Pentanedione, CCRIS 2946, NSC 7613, EINECS 209-984-8, UNII-K4WBE45SCM, BRN 1699638, 2,3,-pentanedione, 23-PENTANEDIONE, 2,3-Pentanedione, 97%, 4-01-00-03660 (Beilstein Handbook Reference), 2,3-Pentanedione (Standard), SCHEMBL106990, CHEMBL192809, SCHEMBL3680564, SCHEMBL6866830, SCHEMBL13837020, SCHEMBL27653644, BDBM22765, FEMA 2841, HSDB 8326, 2,3-PENTANEDIONE [FCC], NSC7613, 2,3-PENTANEDIONE [FHFI], HY-W012998R, SBB061626, 2,3-Pentanedione, analytical standard, AKOS009156847, CS-W013714, EBC-535081, HY-W012998, 114866-94-3, 2,3-Pentanedione, >=96%, FCC, FG, 2,3-Pentanedione, natural, >=96%, FG, DB-003231, NS00013104, P0051, ST51047633, EN300-39756, F464570, Q19903182, InChI=1/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H
Theoretical properties:
molecular_formula: C5H8O2
molecular_weight: 100.12 g/mol
exact_mass: 100.052429494 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 7
topological_polar_surface_area: 34.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Yellow liquid
color: Yellow liquid
odor: Somewhat sweet odor similar to quinone ... Detection: 20 ppb. Aroma characteristics at 1.0%: buttery diacytl-like, fermented dairy and creamy, popcorn buttery
boiling_point: 109.9 °C
melting_point: -52 °C
density: 0.979-0.985
solubility: In water, 6.67X10+4 at 15 °C
flash_point: 19 °C (66 °F) - open cup
vapor_pressure: 21.4 [mmHg]
Descriptions:
pubchem: Pentane-2,3-dione is an alpha-diketone that is pentane substituted at the 2- and 3-positions by oxo groups. It has a role as a flavouring agent. It is a methyl ketone and an alpha-diketone. It derives from a hydride of a pentane.
chebi: An α-diketone that is pentane substituted at the 2- and 3-positions by oxo groups.
chembl: 2,3-PENTANEDIONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Pentanedione may refer to:

Acetylacetone (2,4-pentanedione)
Acetylpropionyl (2,3-pentanedione)