JAZL/ChemGist-CHON huggingface dataset:
Compound: Butethal
SMILES: O=C1NC(=O)C(CCCC)(CC)C(N1)=O
InChIKey: STDBAQMTJLUMFW-UHFFFAOYSA-N
Synonyms: Butethal, Butobarbital, Butobarbitone, Butobarbitural, Soneryl, Neonal, Butobarbitalum, 5-BUTYL-5-ETHYLBARBITURIC ACID, 77-28-1, 5-Ethyl-5-n-butylbarbituric acid, 5-Ethyl-5-butylbarbituric acid, 5-butyl-5-ethyl-1,3-diazinane-2,4,6-trione, 5-Butyl-5-ethyl-2,4,6(1H,3H,5H)-pyrimidinetrione, OHZ8QAW6YC, NSC-229336, DTXSID70227808, butethal, monosodium salt, RefChem:122147, DTXCID80150299, 201-019-9, Hyperbutal, Longanoct, Monodorm, Sonerile, Budorm, Meonal, 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-butyl-5-ethyl-, Barbituric acid, 5-butyl-5-ethyl-, NSC 229336, Butabarbitol, Aethylbutylbarbitursaeure, Butobarbital (1.0 mg/ml in Methanol), Butethal [NF], Butyl,5-ethylbarbituric acid, Butobarbital (BAN), Neonal (TN), UNII-OHZ8QAW6YC, Butobarbital [INN:BAN], EINECS 201-019-9, BRN 0201786, STDBAQMTJLUMFW-UHFFFAOYSA-N, BUTETHAL [MI], SCHEMBL44262, BUTOBARBITAL [MART.], 5-24-09-00161 (Beilstein Handbook Reference), BUTOBARBITAL [WHO-DD], CHEMBL404422, CHEBI:134884, WLN: T6VMVMV FHJ F4 F2, Butobarbital (1 mg/ml in Methanol), Butobarbital 0.1 mg/ml in Methanol, Butobarbital 1.0 mg/ml in Methanol, NSC229336, AKOS005256452, DB01353, NS00003503, D02618, 5-Butyl-5-A currencythyl-barbitursA currencyure, SR-01000883936, Q3395266, SR-01000883936-1, 2,6(1H,3H,5H)-Pyrimidinetrione, 5-butyl-5-ethyl-, pyrimidine-2,4,6(1H,3H,5H)-trione, 5-butyl-5-ethyl-
Theoretical properties:
molecular_formula: C10H16N2O3
molecular_weight: 212.25 g/mol
exact_mass: 212.11609238 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 15
topological_polar_surface_area: 75.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Butobarbital is a member of barbiturates.
chembl: BUTETHAL is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Butobarbital, also called butobarbitone or butethal, Soneryl, and Neonal, is a hypnotic drug which is a barbiturate derivative. It was developed by Poulenc Brothers (now part of Sanofi) in 1921.
Compound: Epsilon-caprolactone
SMILES: O=C1OCCCCC1
InChIKey: PAPBSGBWRJIAAV-UHFFFAOYSA-N
Synonyms: Epsilon-caprolactone, CAPROLACTONE, 502-44-3, 6-Hexanolactone, 2-Oxepanone, hexano-6-lactone, 6-Hexanolide, 1,6-Hexanolide, 1-Oxa-2-oxocycloheptane, Placcel M, 6-Hydroxyhexanoic acid lactone, Hexanoic acid, epsilon-lactone, Hexamethylene oxide, 2-oxo-, epsilon-Kaprolakton, epsilon caprolactone, DTXSID4027159, TONE ECEQ, Hexanoic acid, 6-hydroxy-, epsilon-lactone, 56RE988L1R, DTXCID007159, CHEBI:17915, RefChem:6961, 207-938-1, oxepan-2-one, Hexan-6-olide, E-Caprolactone, epsilon-Caprolactone monomer, 2-Oxacycloheptanone, .epsilon.-Caprolactone, 6-Caprolactone monomer, 2-oxohexamethylene oxide, MFCD00003267, 6-hydroxyhexanoic acid, epsilon-lactone, CHEMBL373123, Hexanoic acid, 6-hydroxy-, .epsilon.-lactone, epsilon-Hexalactone, epsilon-Kaprolakton [Czech], HSDB 5670, EINECS 207-938-1, BRN 0106919, UNII-56RE988L1R, 6-Hexanalactone, PolycaprolactonePCL, ECE, epsilon -caprolactone, .epsilon.-Kaprolakton, 1219802-08-0, 6-Hexanolide homopolymer, bmse000493, CAPROLACTONE [HSDB], EC 207-938-1, epsilon-Caprolactone, 97%, SCHEMBL10850, 5-17-09-00034 (Beilstein Handbook Reference), CAPROLACTONE, EPSILON-, SCHEMBL701871, SCHEMBL977149, .epsilon.-Caprolactone monomer, .EPSILON.-HEXANOLACTONE, orb2813809, orb3024924, SCHEMBL1027721, SCHEMBL19307780, Hexanoic acid, .epsilon.-lactone, Oxepan-2-one; Epsilon-Caprolactone, Hexanoic acid, 6-hydroxy-, lactone, Tox21_200445, BBL011394, BDBM50167993, c0059, MFCD00084404, STL146497, Polycaprolactone Mn=60000~65000, AKOS005721108, CS-W016607, EBC-613044, FC05808, HY-W015891, NCGC00248619-01, NCGC00257999-01, AS-14738, CAS-502-44-3, FP175786, SY256135, 6-Hexanolactone; 2-Oxepanone;Caprolactone, DB-051739, NS00008481, C01880, D70255, EN300-103355, Caprolactone; Epsilon-caprolactone; oxepan-2-one, F094875, Q288104, SR-01000944724, SR-01000944724-1, F0001-1311, InChI=1/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H
Theoretical properties:
molecular_formula: C6H10O2
molecular_weight: 114.14 g/mol
exact_mass: 114.068079557 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 8
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 237 °C
melting_point: -1.5 °C
density: 1.07 g/cm³
solubility: Solubility in water: miscible
flash_point: 127 °C o.c.
vapor_pressure: 0.13 [mmHg]
Descriptions:
pubchem: Hexano-6-lactone is a -lactone that is oxepane substituted by an oxo group at position 2.
chebi: A ε-lactone that is oxepane substituted by an oxo group at position 2.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: ε-Caprolactone or simply caprolactone is a lactone (a cyclic ester) possessing a seven-membered ring. Its name is derived from caproic acid. This colorless liquid is miscible with most organic solvents and water.  It was once produced on a large scale as a precursor to caprolactam.
SMILES: O=C1NC(=O)C(/C(=C/CC)/C)(CC)C(N1)=O
InChIKey: RAFOHKSPUDGZPR-VOTSOKGWSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: VINBARBITAL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
SMILES: O=C1N[C@H](c2ccccc2)CC=CCC[C@H](O)CC(C=3[C@@H](C=C(C=CC=C1)C)C[C@H](OC)C3O)=O
InChIKey: PLQKHNPZPRTISL-IGRGDXOOSA-N
Theoretical properties:
molecular_formula: C29H35NO5
molecular_weight: 477.6 g/mol
exact_mass: 477.25152322 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 35
topological_polar_surface_area: 95.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 1552-12-1
SMILES: C1=CCCC=CCC1
InChIKey: VYXHVRARDIDEHS-UHFFFAOYSA-N
Synonyms: 1552-12-1, 1,5cyclooctadiene, SCHEMBL24014, SCHEMBL835704, SCHEMBL836294, 26353-15-1
Theoretical properties:
molecular_formula: C8H12
molecular_weight: 108.18 g/mol
exact_mass: 108.093900383 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 8
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Year 1552 (MDLII) was a leap year starting on Friday of the Julian calendar.
Compound: benzamidine
SMILES: N=C(N)c1ccccc1
InChIKey: PXXJHWLDUBFPOL-UHFFFAOYSA-N
Synonyms: benzamidine, 618-39-3, Benzenecarboximidamide, KUE3ZY3J1F, NSC-243704, DTXSID8045012, CHEBI:41033, RefChem:117157, DTXCID6025012, 210-546-3, Benzimidamide, Phenylamidine, MFCD00042826, NSC 243704, Benzamidine (Protonated), CHEMBL20936, Benzamidinium chloride, BEN, Benzenecarboxamidine, CCRIS 2952, Benzenylamidine; NSC 243704; Phenylamidine;, EINECS 210-546-3, UNII-KUE3ZY3J1F, 1bra, 1oss, 2ast, benzene, amidino-, 1c5o, 1c5p, 1c5z, 1ce5, 1f5k, 1h4w, 1v2j, 1v2l, 1v2m, 1v2s, 1v2u, 1v2v, 2j9n, Lopac-B-6506, SCHEMBL9207, Lopac0_000203, 123920-06-9, MLS001066369, SCHEMBL296894, SCHEMBL391699, SCHEMBL432897, SCHEMBL563347, GTPL7566, orb2814591, SCHEMBL4628930, SCHEMBL30408862, 1j14, 1j15, 1j16, 1w80, HMS2233B11, HMS3370L08, ALBB-021313, BBL012141, BDBM50038002, EBC-44041, NSC243704, STL163510, AKOS000201384, AB01943, BS-3750, CCG-204298, FB35345, SDCCGSBI-0050191.P002, .beta.-allo-2-Octulopyranose, 2,7-anhydro-1,4,8-trideoxy-5-O-(phenylmethyl)-, NCGC00015160-01, NCGC00015160-02, NCGC00015160-03, NCGC00015160-04, NCGC00015160-05, NCGC00015160-07, NCGC00162090-01, SMR000471900, SY096666, DB-031147, CS-0103011, NS00000060, C01784, AB00691669-14, AE-641/30119009, F099104, Q4890748, 64F5C29D-34E7-4815-B5F3-CC94EA3D2CAD, F1905-7123, 125772-71-6
Theoretical properties:
molecular_formula: C7H8N2
molecular_weight: 120.15 g/mol
exact_mass: 120.068748264 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 9
topological_polar_surface_area: 49.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: >18 [ug/mL] (The mean of the results at pH 7.4)
Descriptions:
pubchem: Benzamidine is a carboxamidine that is benzene carrying an amidino group. It has a role as a serine protease inhibitor. It is a member of benzenes and a carboxamidine. It is functionally related to a benzoic acid. It is a conjugate base of a benzamidine(1+).
chebi: A carboxamidine that is benzene carrying an amidino group.
chembl: BENZAMIDINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Benzamidine is an organic compound with the formula C6H5C(NH)NH2.  It is the simplest aryl amidine.  The compound is a white solid that is slightly soluble in water. It is usually handled as the hydrochloride salt, a white, water-soluble solid.
Compound: SMR000466322
SMILES: O=C1NC=2C(=O)c3c(O)c(c4O[C@@](C(c4c3C=5C2NC6(CCN(CC(C)C)CC6)N5)=O)(OC=C[C@H](OC)[C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](C=CC=C1C)C)O)C)O)C)OC(=O)C)C)C)C
InChIKey: ATEBXHFBFRCZMA-OZFKZPMASA-N
Synonyms: SMR000466322, Prestwick0_001109, Prestwick1_001109, MLS000759428, MLS001424120, SPBio_003089, CHEMBL1456906, HMS2051J17, AKOS030242890, CCG-100971, PD002888, NS00073681, SBI-0634234.0001, SR-01000759350, SR-01000759350-4
Theoretical properties:
molecular_formula: C46H62N4O11
molecular_weight: 847.0 g/mol
exact_mass: 846.44150881 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 14
rotatable_bond_count: 5
heavy_atom_count: 61
topological_polar_surface_area: 209 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: O=C1Nc2c(O)c3c(O)c(c4O[C@@](C(c4c3c(c2/C=N/N5CCN(C6CCCC6)CC5)O)=O)(OC=C[C@H](OC)[C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](C=CC=C1C)C)O)C)O)C)OC(=O)C)C)C)C
InChIKey: WDZCUPBHRAEYDL-QFWJEWEWSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: ETHYL BENZOATE
SMILES: O=C(OCC)c1ccccc1
InChIKey: MTZQAGJQAFMTAQ-UHFFFAOYSA-N
Synonyms: ETHYL BENZOATE, 93-89-0, Benzoic ether, Ethyl benzenecarboxylate, Benzoic Acid Ethyl Ester, Benzoyl ethyl ether, Ethylester kyseliny benzoove, FEMA No. 2422, Ethyl benzoate (natural), NSC 8884, EINECS 202-284-3, UNII-J115BRJ15H, J115BRJ15H, DTXSID3038696, AI3-01352, NSC-8884, DTXCID1018696, CHEBI:156074, EC 202-284-3, RefChem:5808, HYDROUS BENZOYL PEROXIDE IMPURITY C (EP IMPURITY), 202-284-3, Benzoic acid, ethyl ester, Benzoic acid-ethyl ester, MFCD00009109, CHEMBL510714, BENZOIC ACID,ETHYL ESTER, Ethylester kyseliny benzoove [Czech], Ethyl benzoate, >=99%, WLN: 2OVR, ETHYL BENZOATE [MI], SCHEMBL18819, SCHEMBL55674, SCHEMBL72654, ETHYL BENZOATE [FCC], ETHYL BENZOATE [FHFI], SCHEMBL112532, SCHEMBL128588, SCHEMBL129333, orb1682607, orb3025571, SCHEMBL8527033, SCHEMBL9588234, Ethyl benzoate, puriss., 98%, SCHEMBL11336915, FEMA 2422, MSK2541, NSC8884, Ethyl benzoate, analytical standard, ECA35403, Tox21_302021, BBL010500, BDBM50304448, SBB058595, STK025151, Ethyl benzoate, >=99%, FCC, FG, AKOS003596787, CS-W018155, EBC-612904, FE37512, HY-W017439, CAS-93-89-0, NCGC00255586-01, VS-02532, DB-002644, B0069, Ethyl benzoate, natural, >=99%, FCC, FG, NS00008338, ST50824225, EN300-16131, Ethyl benzoate, Vetec(TM) reagent grade, 98%, F300758, Q421100, Benzoyl peroxide, hydrous Impurity C [EP IMPURITY], Z53835169, F8880-7461, InChI=1/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H
Theoretical properties:
molecular_formula: C9H10O2
molecular_weight: 150.17 g/mol
exact_mass: 150.068079557 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 11
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 75.50 °C. @ 760.00 mm Hg
melting_point: -34 °C
density: 1.043-1.050
solubility: 0.72 mg/mL at 25 °C
vapor_pressure: 0.26 [mmHg]
Descriptions:
pubchem: Ethyl benzoate is a benzoate ester obtained by condensation of benzoic acid and ethanol. It is a volatile oil component found in ripe kiwifruit, cranberry juice, and palm kernel oil. It has a role as a volatile oil component, a flavouring agent and a fragrance. It is an ethyl ester and a benzoate ester.
chebi: A benzoate ester obtained by condensation of benzoic acid and ethanol. It is a volatile oil component found in ripe kiwifruit, cranberry juice, and palm kernel oil.
chembl: ETHYL BENZOATE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Ethyl benzoate, C9H10O2, is an ester formed by the condensation of benzoic acid and ethanol.  It is a colorless liquid that is almost insoluble in water, but miscible with most organic solvents.
As with many volatile esters, ethyl benzoate has a pleasant odor described as sweet, wintergreen, fruity, medicinal, cherry and grape. It is a component of some fragrances and artificial fruit flavors.
Compound: dimethyl dicarbonate
SMILES: O=C(OC(=O)OC)OC
InChIKey: GZDFHIJNHHMENY-UHFFFAOYSA-N
Synonyms: dimethyl dicarbonate, 4525-33-1, Velcorin, Dimethyl pyrocarbonate, Dicarbonic acid, dimethyl ester, Methyl pyrocarbonate, Dimethyl oxydiformate, Formic acid, oxydi-, dimethyl ester, 1AY9229ZMG, Dicarbonic acid, C,C'-dimethyl ester, INS NO.242, DTXSID2052108, INS-242, E-242, RefChem:134235, DTXCID4030675, 224-859-8, DMDC, methoxycarbonyl methyl carbonate, Pyrocarbonic acid dimethyl ester, MFCD00008419, Dimethyldicarbonate, Baycovin; DEPA;Dekapex; Diethyl dicarbonate;Ue 5908, EINECS 224-859-8, UNII-1AY9229ZMG, HSDB 8117, Dimethyl pyrocarbonate; Methyl pyrocarbonate; Pyrocarbonic acid dimethyl ester; Velcorin, dimethylpyrocarbonate, Formic acid, oxydi-, dimethyl ester (7CI,8CI), SCHEMBL48007, CHEBI:173546, DIMETHYL DICARBONATE [FCC], Dicarbonic acid, 1,3-dimethyl ester, AKOS015892861, FD57692, SY274597, DB-051287, NS00006957, D95912, Dimethyl dicarbonate, for histidine methylation, EN300-317040, Q416985
Theoretical properties:
molecular_formula: C4H6O5
molecular_weight: 134.09 g/mol
exact_mass: 134.02152329 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 9
topological_polar_surface_area: 61.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Clear, colorless liquid
color: Clear, colorless liquid
boiling_point: BP: 44-47 °C at 5 mm Hg
melting_point: 15 - 17 °C
density: 1.25 mg/L at 25 °C
solubility: Soluble in water with decomposition; miscible with toluene
Descriptions:
pubchem: Velcorin is an organooxygen compound. It is functionally related to a carbonic acid.
wikipedia: Dimethyl dicarbonate (DMDC) is a colorless liquid with a pungent odor at high concentration at room temperature. It is primarily used as a beverage preservative, processing aid, or sterilant (INS No. 242) being highly active against typical beverage spoiling microorganisms like yeast, bacteria, or mould.
Compound: 4045-44-7
SMILES: C=1(C(=C(C)C(C1C)C)C)C
InChIKey: WQIQNKQYEUMPBM-UHFFFAOYSA-N
Synonyms: 4045-44-7, 1,2,3,4,5-Pentamethylcyclopentadiene, 1,3-Cyclopentadiene, 1,2,3,4,5-pentamethyl-, DSE3MRZ77C, NSC-222823, DTXSID00193466, RefChem:410462, DTXCID10115957, 1,2,3,4,5-pentamethyl-cyclopentadiene, 223-743-4, 1,2,3,4,5-pentamethylcyclopenta-1,3-diene, Cyclopentadiene, 1,2,3,4,5-pentamethyl-, 1,2,3,4,5-Pentamethyl-1,3-cyclopentadiene, 1,3-Cyclopentadiene, pentamethyl-, EINECS 223-743-4, MFCD00001354, NSC222823, UNII-DSE3MRZ77C, SCHEMBL449043, SCHEMBL449044, SCHEMBL525718, WQIQNKQYEUMPBM-UHFFFAOYSA-, SBB085953, AKOS015950699, NSC 222823, BS-16710, DB-009421, NS00030795, P1292, 1,2,3,4,5-Pentamethylcyclopentadiene, 95%, 1,2,3,4,5-pentamethyl-cyclopenta-1,3-diene, EN300-180073, F016049, Q1927394, 1,2,3,4,5-Pentamethylcyclopentadiene, technical, >=94.0% (GC), InChI=1/C10H16/c1-6-7(2)9(4)10(5)8(6)3/h6H,1-5H3
Theoretical properties:
molecular_formula: C10H16
molecular_weight: 136.23 g/mol
exact_mass: 136.125200510 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 10
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 1,2,3,4,5-Pentamethylcyclopentadiene is a cyclic diene with the formula C5(CH3)5H, often written C5Me5H, where Me is CH3. It is a colorless liquid.
1,2,3,4,5-Pentamethylcyclopentadiene is the precursor to the ligand 1,2,3,4,5-pentamethylcyclopentadienyl, which is often denoted Cp* (C5Me5) and read as "C P star", the "star" signifying the five methyl groups radiating from the core of the ligand. Thus, the 1,2,3,4,5-pentamethylcyclopentadiene's formula is also written Cp*H. In contrast to less-substituted cyclopentadiene derivatives, Cp*H is not prone to dimerization.
Compound: pyrylium
SMILES: [o+]1ccccc1
InChIKey: WVIICGIFSIBFOG-UHFFFAOYSA-N
Synonyms: pyrylium, pyranium, pyrylium cation, pyrylium ion, 289-67-8, CHEBI:36120, DTXSID40429539, RefChem:177977, DTXCID80380372, Pyran-1-ium, SCHEMBL2704057, SCHEMBL2784088, WVIICGIFSIBFOG-UHFFFAOYSA-N, Q2091193
Theoretical properties:
molecular_formula: C5H5O+
molecular_weight: 81.09 g/mol
exact_mass: 81.034039779 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Pyrylium is the simplest member of the class of pyryliums that is pyran with a protonated oxygen.
chebi: The simplest member of the class of pyryliums that is pyran with a protonated oxygen.
wikipedia: Pyrylium is a cation (positive ion) with formula C5H5O+, consisting of a six-membered ring of five carbon atoms, each with one hydrogen atom, and one positively charged oxygen atom. The bonds in the ring are conjugated as in benzene, giving it an aromatic character. In particular, because of the positive charge, the oxygen atom is trivalent.  Pyrilium is a mono-cyclic and heterocyclic compound, one of the oxonium ions.
Compound: Gibberellin GA3
SMILES: O=C1O[C@]23C=C[C@@H]([C@]1([C@H]3[C@H](C(=O)O)[C@]45[C@H]2CC[C@@](C4)(O)C(C5)=C)C)O
InChIKey: IXORZMNAPKEEDV-SNTJWBGVSA-N
Synonyms: Gibberellin GA3, RefChem:1085781, (1R,2R,5S,8S,9S,10R,11R,12S)-5,12-Dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid, Gibberelin A3, Gibrescol;, Gibrofit;, Activol;, Berelex;, Gibberellin A3;, (1R,2R,5S,8S,9S,10R,11R,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-13-ene-9-carboxylic acid, SCHEMBL15578, CHEMBL566653, CHEBI:95296, EBC-46176, EN300-19873429, BRD-K67237946-001-04-2, (1R,2R,5S,8S,9S,10R,11R,12S)-5,12-dihydroxy-11-methyl-6-methylene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid, (1R,2S,4aR,4bR,7S,9aS,10S,10aR)-2,7-dihydroxy-1-methyl-8-methylene-13-oxo-1,2,4b,5,6,7,8,9,10,10a-decahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid
Theoretical properties:
molecular_formula: C19H22O6
molecular_weight: 346.4 g/mol
exact_mass: 346.14163842 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 1
heavy_atom_count: 25
topological_polar_surface_area: 104 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: LSM-6641 is a C19-gibberellin and a gibberellin monocarboxylic acid.
chembl: GIBBERELLIN GA3 is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Gibberellins (GAs) are plant hormones that regulate various developmental processes, including stem elongation, germination, dormancy, flowering, flower development, and leaf and fruit senescence. They are one of the longest-known classes of plant hormone. It is thought that the selective breeding (albeit unconscious) of crop strains that were deficient in GA synthesis was one of the key drivers of the "green revolution" in the 1960s, a revolution that is credited to have saved over a billion lives all over the world.
Compound: 2-ETHOXYBENZAMIDE
SMILES: O=C(N)c1c(OCC)cccc1
InChIKey: SBNKFTQSBPKMBZ-UHFFFAOYSA-N
Synonyms: 2-ETHOXYBENZAMIDE, ethenzamide, 938-73-8, o-Ethoxybenzamide, Benzamide, 2-ethoxy-, Ethbenzamide, Etenzamide, Ethenzamid, Ethosalicyl, Lucamide, Pirosolvina, Etamide, Anovigam, Etosalicil, Etosalicyl, Katagrippe, Protopyrin, Trancalgyl, Etocil, Eusal, Benzamide, o-ethoxy-, Etenzamida, Ethenzamidum, DTXSID4020581, H.P. 209, L929ZCK4BF, NSC-28787, J3.352I, DTXCID40581, 2-ethoxy-benzamide, RefChem:138388, N02BA07, 213-346-4, Ethoxybenzamide, MFCD00007977, NSC 28787, NCGC00091616-01, Ethenzamide 100 microg/mL in Acetonitrile, Etenzamide [DCIT], Etenzamida [INN-Spanish], Ethenzamidum [INN-Latin], 2-Eethoxybenzamide, CAS-938-73-8, CCRIS 9124, EINECS 213-346-4, UNII-L929ZCK4BF, BRN 2208582, Ethanzamide, Ethenzamide [INN:BAN:JAN], Orthoethoxybenzamide, 2-Ethoxybenzoylamide, ETHENZAMIDE [MI], ETHENZAMIDE [INN], ETHENZAMIDE [JAN], 2-Ethoxybenzamide, 97%, WLN: ZVR BO2, Ethenzamide (JP18/INN), ETHENZAMIDE [MART.], SCHEMBL25624, ETHENZAMIDE [WHO-DD], 2-Ethoxybenzamide (Standard), 4-10-00-00175 (Beilstein Handbook Reference), MLS002302987, orb1310983, orb3026062, SCHEMBL5049739, SCHEMBL5665839, CHEMBL1483877, SCHEMBL11202523, SCHEMBL17977307, SCHEMBL27612766, CHEBI:31564, HY-B1428R, HMS3039J16, HMS5083N05, Ethenzamide 1.0 mg/ml in Methanol, HY-B1428, MSK10116, NSC28787, Tox21_111156, Tox21_200025, EBC-44318, s4524, STK105005, AKOS003280312, Tox21_111156_1, CCG-213844, CS-4916, DB13544, FE34644, KS-5320, NCGC00091616-02, NCGC00091616-03, NCGC00257579-01, AC-11991, SMR001307304, ST075159, SY015492, DB-057442, DB-370072, E0222, NS00002670, D01466, D70657, SBI-0653503.0001, AB01010349_03, EN300-6492973, Q553324, SR-01000877236, SR-01000877236-2, BRD-K88308881-001-06-8, Z54953371, InChI=1/C9H11NO2/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H2,10,11
Theoretical properties:
molecular_formula: C9H11NO2
molecular_weight: 165.19 g/mol
exact_mass: 165.078978594 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 12
topological_polar_surface_area: 52.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 270 to 273 °F (NTP, 1992)
solubility: less than 1 mg/mL at 61 °F (NTP, 1992)
Descriptions:
pubchem: Ethenzamide is an organic molecular entity.
chembl: ETHENZAMIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Ethenzamide (2-ethoxybenzamide) is a common analgesic and anti-inflammatory drug that is used for the relief of fever, headaches, and other minor aches and pains. It is also an ingredient in numerous cold medications and many prescription analgesics. It is used as an over-the-counter drug in Japan, often in combination with caffeine and acetaminophen, where it is marketed for uses including toothache, menstrual cramps, headache, and fever.
It is metabolized in vivo into salicylamide.
SMILES: O=C(N)[C@@H]1O[C@@H]1C(=O)CC/C=C/C/C=C/C
InChIKey: GVEZIHKRYBHEFX-NQQPLRFYSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An epoxydodecadienamide isolated from several species, including <em>Acremonium</em>, <em>Acrocylindrum</em> and <em>Helicoceras</em>. It inhibits the biosynthesis of several lipids by interfering with enzyme function.
chembl: CERULENIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.