JAZL/ChemGist-CHON huggingface dataset:
Compound: 9-CYCLOHEPTADECEN-1-ONE
SMILES: O=C1CCCCCCCC=CCCCCCCC1
InChIKey: ZKVZSBSZTMPBQR-UHFFFAOYSA-N
Synonyms: 9-CYCLOHEPTADECEN-1-ONE, 74244-64-7, DTXSID4075405, RefChem:107813, DTXCID9047627, cycloheptadec-9-en-1-one, (Z)-Cycloheptadec-9-en-1-one, 9-Cycloheptadecenone, 1-cycloheptadecen-10-one, SCHEMBL272371, ZKVZSBSZTMPBQR-UHFFFAOYSA-N, DB-318955
Theoretical properties:
molecular_formula: C17H30O
molecular_weight: 250.4 g/mol
exact_mass: 250.229665576 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 18
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Civetone is a macrocyclic ketone and the main odorous constituent of civet oil. It is a pheromone sourced from the African civet. It has a strong musky odor that becomes pleasant at extreme dilutions. Civetone is closely related to muscone, the principal odoriferous compound found in musk; the structure of both compounds was elucidated by Leopold Ružička. Today, civetone can be synthesized from precursor chemicals found in palm oil.
Compound: 2-({3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl}methyl)benzoic acid
SMILES: O=c1n(c(=O)ccn1C[C@H](N)C(=O)O)Cc2c(C(=O)O)cccc2
InChIKey: UUIYULWYHDSXHL-NSHDSACASA-N
Synonyms: 2-({3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl}methyl)benzoic acid, (alphaS)-alpha-Amino-3-[(2-carboxyphenyl)methyl]-3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinepropanoic acid, (alphaS)-alpha-Amino-3-((2-carboxyphenyl)methyl)-3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinepropanoic acid, 2-((3-((2S)-2-amino-2-carboxyethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl)methyl)benzoic acid, RefChem:447996, 684-600-3, UBP 302, 745055-91-8, UBP-302, (S)-1-(2-AMINO-2-CARBOXYETHYL)-3-(2-CARBOXYBENZYL)PYRIMIDINE-2,4-DIONE, UBP302, CHEMBL372797, (S)-2-((3-(2-amino-2-carboxyethyl)-2,6-dioxo-2,3-dihydropyrimidin-1(6H)-yl)methyl)benzoic acid, 2-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid, 2-({3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl}methyl)benzoic acid, Tocris-2079, FZ8AP4UA5Y, UBC, GTPL4333, orb1706497, SCHEMBL2265710, SCHEMBL29651286, DTXSID80423571, UBP-296, 2f35, HMS3413E11, HMS3677E11, BDBM50178136, HB0627, MFCD06411607, AKOS024456932, NCGC00025352-01, DA-78742, FU161075, MS-25018, UBP302, >=98% (HPLC), HY-107604, CS-0028945, SR-01000597533, Q7863873, SR-01000597533-1, BRD-K79753741-001-01-7, (S)-1-(2-amino-2-carboxyethyl)-3-(2-carboxybenzyl)-pyrimidine-2,4-dione, 2-[[3-[(2S)-2-amino-2-carboxy-ethyl]-2,6-dioxo-pyrimidin-1-yl]methyl]benzoic acid, 1(2H)-Pyrimidinepropanoic acid, alpha-amino-3-[(2-carboxyphenyl)methyl]-3,4-dihydro-2,4-dioxo-, (alphaS)-, 2-((3-((2S)-2-Azanyl-3-oxidanyl-3-oxidanylidene-propyl)-2,6-bis(oxidanylidene)pyrimidin-1-yl)methyl)benzoic acid
Theoretical properties:
molecular_formula: C15H15N3O6
molecular_weight: 333.30 g/mol
exact_mass: 333.09608521 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 6
heavy_atom_count: 24
topological_polar_surface_area: 141 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=C1O[C@@H]([C@H](O)C)C[C@H]2O[C@@](O)(C(C=C[C@H]3C\C(\C[C@@H](C[C@@]4(O[C@H](CC[C@H]1O)C[C@H](OC(=O)C)C4(C)C)O)O3)=C/C(=O)OC)(C)C)[C@@H](OC(=O)/C=C/C=C/CCC)\C(\C2)=C\C(=O)OC
InChIKey: XYXASLYZTKBYQJ-NGRVFDHYSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: Oxetane
SMILES: O1CCC1
InChIKey: AHHWIHXENZJRFG-UHFFFAOYSA-N
Synonyms: Oxetane, Trimethylene oxide, 503-30-0, 1,3-Propylene oxide, 1,3-EPOXYPROPANE, Oxacyclobutane, Cyclooxabutane, Trimethylenoxid, Oxetan, 1,3-Trimethylene oxide, Propane, 1,3-epoxy-, alpha,gamma-Propane oxide, DTXSID8025969, I279Q16FU6, NSC-30086, DTXCID705969, CHEBI:30965, RefChem:168900, 207-964-3, NSC 30086, MFCD00005167, .alpha.,.gamma.-Propane oxide, Trimethyleneoxide, Trimethylenoxid [German], CCRIS 4707, HSDB 5492, EINECS 207-964-3, Trimethylene oxide, 97%, UNII-I279Q16FU6, AI3-52868, GlyTouCan:G34903LH, WLN: T4OTJ, SCHEMBL23964, SCHEMBL27771, SCHEMBL37672, SCHEMBL57118, SCHEMBL449059, SCHEMBL517175, SCHEMBL5084533, SCHEMBL6364151, SCHEMBL6998282, TRIMETHYLENE OXIDE [MI], CHEMBL1538076, SCHEMBL15874999, SCHEMBL16529231, PROPYLENE OXIDE, 1,3-, 1,3-EPOXYPROPANE [HSDB], G34903LH, NSC30086, Tox21_200739, AKOS005146196, NCGC00090837-01, NCGC00090837-02, NCGC00258293-01, CAS-503-30-0, DB-003751, NS00020204, Trimethylene oxide, purum, >=97.0% (GC), D92348, EN300-128688, InChI=1/C3H6O/c1-2-4-3-1/h1-3H, Q418107, 25722-06-9
Theoretical properties:
molecular_formula: C3H6O
molecular_weight: 58.08 g/mol
exact_mass: 58.041864811 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:
physical_state: Oil
color: Oil
odor: Agreeable aromatic odor
boiling_point: 122 °F at 760 mmHg (NTP, 1992)
density: 0.893 at 77 °F (NTP, 1992) - Less dense than water; will float
solubility: 10 to 50 mg/mL at 68 °F (NTP, 1992)
flash_point: -19 °F (NTP, 1992)
vapor_pressure: 324.0 [mmHg]
Descriptions:
pubchem: Oxetane is a saturated organic heteromonocyclic parent that is a four-membered ring comprising of three carbon atoms and an oxygen atom. It is a saturated organic heteromonocyclic parent and a member of oxetanes.
chebi: A saturated organic heteromonocyclic parent that is a four-membered ring comprising of three carbon atoms and an oxygen atom.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Oxetane, or 1,3-propylene oxide, is a heterocyclic organic compound with the molecular formula C3H6O, having a four-membered ring with three carbon atoms and one oxygen atom.
The term "an oxetane" or "oxetanes" refer to any organic compound containing the oxetane ring.
Compound: Pyrazolo[1,5-a]pyrimidine
SMILES: n1c2n(ncc2)ccc1
InChIKey: LDIJKUBTLZTFRG-UHFFFAOYSA-N
Synonyms: Pyrazolo[1,5-a]pyrimidine, 274-71-5, pyrazolo(1,5-a)pyrimidine, NX2KR7M4A4, DTXSID70469781, RefChem:177464, pyrazolo(1,5a)pyrimidine, CHEBI:38669, DTXCID70420599, 800-903-7, Pyrazolopyrimidine, Pyrazolo[2,3-a]pyrimidine, MFCD10699580, 1,4,7a-Triazaindene, CHEMBL3246696, UNII-NX2KR7M4A4, pyrazolo [1,5-a]pyrimidine, SCHEMBL19173, SCHEMBL174872, SCHEMBL174873, SCHEMBL176231, SCHEMBL334901, SCHEMBL583734, orb3029475, PDK0149, LDIJKUBTLZTFRG-UHFFFAOYSA-N, AKOS006302298, EBC-457078, PB20510, DS-14183, SY074640, DB-013103, CS-0044088, EN300-108497, F223747, Q7263418, Z1198279686
Theoretical properties:
molecular_formula: C6H5N3
molecular_weight: 119.12 g/mol
exact_mass: 119.048347172 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 9
topological_polar_surface_area: 30.2 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: Cyclin-dependent kinase 2, also known as cell division protein kinase 2, or Cdk2, is an enzyme that in humans is encoded by the CDK2 gene. The protein encoded by this gene is a member of the cyclin-dependent kinase family of Ser/Thr protein kinases. This protein kinase is highly similar to the gene products of S. cerevisiae cdc28, and S. pombe cdc2, also known as Cdk1 in humans. It is a catalytic subunit of the cyclin-dependent kinase complex, whose activity is restricted to the G1-S phase of the cell cycle, where cells make proteins necessary for mitosis and replicate their DNA. This protein associates with and is regulated by the regulatory subunits of the complex including cyclin E or A. Cyclin E binds G1 phase Cdk2, which is required for the transition from G1 to S phase while binding with Cyclin A is required to progress through the S phase. Its activity is also regulated by phosphorylation. Multiple alternatively spliced variants and multiple transcription initiation sites of this gene have been reported. The role of this protein in G1-S transition has been recently questioned as cells lacking Cdk2 are reported to have no problem during this transition.
Compound: GLUTARIC ACID
SMILES: O=C(O)CCCC(=O)O
InChIKey: JFCQEDHGNNZCLN-UHFFFAOYSA-N
Synonyms: GLUTARIC ACID, Pentanedioic acid, 110-94-1, 1,5-Pentanedioic acid, glutarate, 1,3-Propanedicarboxylic acid, Pentandioic acid, n-Pyrotartaric acid, DTXSID2021654, CHEBI:17859, H849F7N00B, NSC-9238, DTXCID401654, hydron;pentanedioate, RefChem:5863, CHEBI:24329, 203-817-2, Pentanedioate, propane-1,3-dicarboxylic acid, MFCD00004410, Abacavir related, NSC9238, CAS-110-94-1, HSDB 5542, NSC 9238, EINECS 203-817-2, BRN 1209725, Glutarsaeure, Pentandioate, UNII-H849F7N00B, AI3-24247, 1czc, 1,5-Pentanedioate, Glutaric acid, 99%, 4lh3, 1,3-Propanedicarboxylate, Glutaric acid (Standard), WLN: QV3VQ, bmse000406, Adipic Acid EP Impurity A, GLUTARIC ACID [MI], SCHEMBL7414, GLUTARIC ACID [HSDB], 4-02-00-01934 (Beilstein Handbook Reference), SCHEMBL490683, SCHEMBL596335, Pentanedioic acid Glutaric acid, orb1302560, SCHEMBL1573678, CHEMBL1162495, HMS5086G14, HY-W008820R, Tox21_202448, Tox21_302871, BDBM50485550, EBC-04275, MSK2566-100M, s3152, SBB060277, AKOS000118800, MSK2566-1000M, 1,3-PENTANEDIOIC ACID (RIFM), CS-W009536, DB03553, FG02567, HY-W008820, NCGC00249226-01, NCGC00256456-01, NCGC00259997-01, AS-13132, BP-21143, SY029948, ADIPIC ACID IMPURITY A [EP IMPURITY], G0069, G0245, NS00003673, ST51046496, EN300-17991, Glutaric acid Solution in Methanol, 100ug/mL, C00489, D70283, Glutaric acid Solution in Methanol, 1000ug/mL, F790971, Q409622, Glutaric Acid (ca. 50% in Water, ca. 4.3mol/L), Z57127454, 78FA13BF-E0C0-4EFC-948C-534CF45044E3, F2191-0242, Glutaric acid, certified reference material, TraceCERT(R), InChI=1/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9
Theoretical properties:
molecular_formula: C5H8O4
molecular_weight: 132.11 g/mol
exact_mass: 132.04225873 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 9
topological_polar_surface_area: 74.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: LARGE, MONOCLINIC PRISMS
color: LARGE, MONOCLINIC PRISMS
boiling_point: 576 to 579 °F at 760 mmHg (decomposes) (NTP, 1992)
melting_point: 207.5 °F (NTP, 1992)
density: 1.424 at 77 °F (NTP, 1992) - Denser than water; will sink
solubility: greater than or equal to 100 mg/mL at 70 °F (NTP, 1992)
vapor_pressure: 1 mmHg at 311.9 °F ; 10 mmHg at 384.8 °F (NTP, 1992)
Descriptions:
pubchem: Glutaric acid is an alpha,-dicarboxylic acid that is a linear five-carbon dicarboxylic acid. It has a role as a human metabolite and a Daphnia magna metabolite. It is a dicarboxylic fatty acid and an alpha,omega-dicarboxylic acid. It is a conjugate acid of a glutarate and a glutarate(1-).
chebi: An α,ω-dicarboxylic acid that is a linear five-carbon dicarboxylic acid.
chembl: GLUTARATE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Glutaric acid is the organic compound with the formula C3H6(COOH)2. Although the related "linear" dicarboxylic acids adipic and succinic acids are water-soluble only to a few percent at room temperature, the water-solubility of glutaric acid is over 50% (w/w).
Compound: SCHEMBL93866
SMILES: o1c2c([C@@H]3[C@@]([C@H]4[C@@]5(C[C@](O)(CO)[C@H](C5)CC4)CC3)(C)CC2)cc1
InChIKey: DNJVYWXIDISQRD-JTSSGKSMSA-N
Synonyms: SCHEMBL93866, CHEMBL4208093
Theoretical properties:
molecular_formula: C20H28O3
molecular_weight: 316.4 g/mol
exact_mass: 316.20384475 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 23
topological_polar_surface_area: 53.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: An organic heteropentacyclic compound and furan diterpenoid with formula C<small><sub>20</sub></small>H<small><sub>28</sub></small>O<small><sub>3</sub></small> obtained from the unsaponifiable fraction of coffee oil (a lipid fraction obtained from coffee beans by organic solvent extraction).
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Cavicularin
SMILES: O1c2c3-c4c(cc(O)c(c4)-c5c(cc(O)cc5)CCc6ccc1cc6)CCc3ccc2O
InChIKey: MCFLLKAHGNIXPF-UHFFFAOYSA-N
Synonyms: Cavicularin, B6Y87G6TOX, 178734-41-3, (14aR,16aS)-9,10,18,19-Tetrahydro-5,8:15,17-diethenobenzo(g)naphth(1,8-bc)oxacyclotetradecin-3,12,21-triol, 5,8:15,17-Diethenobenzo(g)naphth(1,8-bc)oxacyclotetradecin-3,12,21-triol, 9,10,18,19-tetrahydro-, (14aR,16aS)-, RefChem:124038, (+)-Cavicularin, Cavicularin [MI], UNII-B6Y87G6TOX, DTXSID70745431, 2~9~,2~10~-Dihydro-3-oxa-2(3,5)-phenanthrena-1(1,2),4(1,4)-dibenzenacyclohexaphane-1~4~,2~2~,2~6~-triol
Theoretical properties:
molecular_formula: C28H22O4
molecular_weight: 422.5 g/mol
exact_mass: 422.15180918 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 32
topological_polar_surface_area: 69.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Cavicularin is a natural phenolic secondary metabolite isolated from the liverwort Cavicularia densa. This macrocycle is unusual because it was the first compound isolated from nature displaying optical activity solely due to the presence of planar chirality and axial chirality. The specific rotation for (+)-cavicularin is +168.2°. It is also a very strained molecule. The para-substituted phenol ring is bent about 15° out of planarity, adopting a somewhat boat-like geometry. This type of  angle strain in aromatic compounds is normally reserved for synthetic cyclophanes.

The liverwort was obtained from Mount Ishizuchi in the district of Shikoku. The material was dried for one day, ground to a powder and 5 grams were refluxed in methanol for 4 months to yield 2.5 mg (0.049%) of cavicularin after column chromatography and preparative TLC.
Compound: propionate
SMILES: O=C([O-])CC
InChIKey: XBDQKXXYIPTUBI-UHFFFAOYSA-M
Synonyms: propionate, 72-03-7, Propanoic acid anion, Propionate ion, EtCO2 anion, metacetonate, propanate, pseudoacetate, carboxylatoethane, ethanecarboxylate, AKW5EM890C, ethylformate, PROPANOATE ION, UNII-AKW5EM890C, CH3-CH2-COO(-), CHEBI:17272, RefChem:176420, propanoate, Propanoic acid, ion(1-), ANION STANDARD - PROPIONATE, CHEMBL500826, NCGC00159468-02, Sentry Grain Preservative, DTXSID90222279, BDBM50257201, STL483862, AKOS015901051, NCGC00159468-03, NCGC00159468-04, Q862450
Theoretical properties:
molecular_formula: C3H5O2-
molecular_weight: 73.07 g/mol
exact_mass: 73.028954398 g/mol
formal_charge: -1
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 5
topological_polar_surface_area: 40.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Propionate is the conjugate base of propionic acid; a key precursor in lipid biosynthesis. It has a role as a human metabolite. It is a conjugate base of a propionic acid.
chebi: The conjugate base of propionic acid; a key precursor in lipid biosynthesis.
wikipedia: Propionic acid (, from the Greek words πρῶτος : prōtos, meaning "first", and πίων : píōn, meaning "fat"; also known as propanoic acid) is a naturally occurring carboxylic acid with chemical formula CH3CH2CO2H. It is an oily liquid with a pungent and unpleasant smell. The anion CH3CH2CO−2 as well as the salts and esters of propionic acid are known as propionates or propanoates.
About half of the world production of propionic acid is consumed as a preservative for both animal feed and food for human consumption. It is also useful as an intermediate in the production of other chemicals, especially polymers.
SMILES: O=C1O[C@@H]2C[C@@]3(O[C@H](C4CCCCC4)[C@@H](C)CC3)O[C@@H](C2)CC=C([C@@H](O[C@@H]5O[C@H]([C@H](O)[C@H](C5)OC)C)[C@H](C=CC=C6[C@]7([C@H]1C=C(/C(=N/O)/[C@H]7OC6)C)O)C)C
InChIKey: AFJYYKSVHJGXSN-QXOQAUICSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: HMS2230G18
SMILES: O=C1O[C@H](CCCC=C[C@H]2[C@H]([C@@H](C=C1)O)C[C@@H](O)C2)C
InChIKey: KQNZDYYTLMIZCT-XPABHHOTSA-N
Synonyms: HMS2230G18, NS00073661, 1,13-dihydroxy-6-methyl-1h,4h,6h,7h,8h,9h,11ah,12h,13h,14h,14ah-cyclopenta[f]oxacyclotridecan-4-one
Theoretical properties:
molecular_formula: C16H24O4
molecular_weight: 280.36 g/mol
exact_mass: 280.16745924 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 20
topological_polar_surface_area: 66.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Ammonium nitrite
SMILES: O=N[O-].[NH4+]
InChIKey: CAMXVZOXBADHNJ-UHFFFAOYSA-N
Synonyms: Ammonium nitrite, Nitrous acid, ammonium salt (1:1), Nitrous acid, ammonium salt, Caswell No. 044C, EINECS 236-598-7, 71ZQG69956, EPA Pesticide Chemical Code 076201, DTXSID7065461, UNII-71ZQG69956, EC 236-598-7, AMMONIUM NITRITE (NH4NO2), RefChem:112184, Nitrous acid ammonium salt, DTXCID6034213, Nitrous acid ammonium salt (1:1), UN3219, 236-598-7, 13446-48-5, azanium;nitrite, Ammoniumnitrit, Ammonium nitrite [Forbidden], AMMONIUM NITRITE, 20per cent SOLN, NS00086938
Theoretical properties:
molecular_formula: H4N2O2
molecular_weight: 64.044 g/mol
exact_mass: 64.027277375 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 4
topological_polar_surface_area: 53.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 2
Physical properties:
Descriptions:
wikipedia: Ammonium nitrite is a chemical compound with the chemical formula [NH4]NO2. It is the ammonium salt of nitrous acid. It is composed of ammonium cations [NH4]+ and nitrite anions NO−2. It is not used in pure isolated form since it is highly unstable and decomposes into water and nitrogen, even at room temperature.
Compound: Phenyltoloxamine
SMILES: O(c1c(cccc1)Cc2ccccc2)CCN(C)C
InChIKey: IZRPKIZLIFYYKR-UHFFFAOYSA-N
Synonyms: Phenyltoloxamine, 92-12-6, Bristamin, Histionex, Antin, Feniltoloxamina, Phenyltoloxaminum, 2-(2-Dimethylaminoethoxy)diphenylmethane, K65LB6598J, N,N-Dimethyl-2-(2-(phenylmethyl)phenoxy)ethanamine, N,N-Dimethyl-2-(alpha-phenyl-o-tolyloxy)ethylamine, Ethanamine, N,N-dimethyl-2-(2-(phenylmethyl)phenoxy)-, DTXSID9023467, Ethanamine, N,N-dimethyl-2-[2-(phenylmethyl)phenoxy]-, [2-(2-benzylphenoxy)ethyl]dimethylamine, (2-(2-benzylphenoxy)ethyl)dimethylamine, RefChem:173127, DTXCID703467, 202-127-9, Phenoxadrin, Phenoxadrine, Phentoloxamine, Bistrimin, 2-(2-Benzylphenoxy)-N,N-dimethylethanamine, CHEMBL186720, 2-(2-Benzylphenoxy)-N,N-dimethylethan-1-amine, Antin; Bistrimin; Bristamin; C 5581H; Histionex, Feniltolossamina, Feniltolossamina [DCIT], Phenyltoloxamine [INN:BAN], Feniltoloxamina [INN-Spanish], Phenyltoloxaminum [INN-Latin], EINECS 202-127-9, C 5581H, BRN 1986598, Fenoxadrin, Phentoloxamin, UNII-K65LB6598J, Ethanamine, N,N-dimethyl-2-((alpha-phenyl-o-tolyl)oxy)-, Floxamine (Salt/Mix), SCHEMBL28854, PHENYLTOLOXAMINE [MI], 4-06-00-04630 (Beilstein Handbook Reference), PHENYLTOLOXAMINE [INN], orb1689629, PHENYLTOLOXAMINE [VANDF], PHENYLTOLOXAMINE [WHO-DD], CHEBI:135047, HY-B1733, BDBM50151046, EBC-26339, DB11160, Dimethyl{2-[2-benzylphenoxy]ethyl}amine, NCGC00021141-01, NCGC00021141-02, NCGC00021141-03, NCGC00022229-03, C 5581 H, DA-76816, 2-(2-Benzylphenoxy)-N,N-dimethylethylamine, 2-[2-(Dimethylamino)ethoxy]diphenylmethane, o-Benzylphenyl 2-(dimethylamino)ethyl ether, 2-(2-benzylphenoxy)-N,N-dimethyl-ethanamine, CS-0013741, NS00002981, [2-(2-Benzyl-phenoxy)-ethyl]-dimethyl-amine, 2-(2-Benzylphenoxy)-N,N-dimethylethanamine #, 2-Benzylphenyl-.beta.-dimethylamino ethyl ether, EN300-18529585, N,N-Dimethyl-2-(.alpha.-phenyl-o-toloxy)ethylamine, Q7181443, N,N-Dimethyl-2-((.alpha.-phenyl-o-tolyl)oxy)ethylamine, N,N-dimethyl-2-{[2-(phenylmethyl)phenyl]oxy}ethanamine, Ethylamine, N,N-dimethyl-2-[(.alpha.-phenyl-o-tolyl)oxy]-, N,N-DIMETHYL-2-(.ALPHA.-PHENYL-O-TOLYLOXY)ETHYLAMINE
Theoretical properties:
molecular_formula: C17H21NO
molecular_weight: 255.35 g/mol
exact_mass: 255.162314293 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 6
heavy_atom_count: 19
topological_polar_surface_area: 12.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Phenyltoloxamine is a diarylmethane.
chembl: PHENYLTOLOXAMINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Phenyltoloxamine is an antihistamine with sedative and analgesic effects. It is available in combination with other drugs such as paracetamol (acetominophen).
Compound: TALBUTAL
SMILES: O=C1NC(=O)C(C(CC)C)(CC=C)C(N1)=O
InChIKey: BJVVMKUXKQHWJK-UHFFFAOYSA-N
Synonyms: TALBUTAL, Lotusate, Profundol, 115-44-6, 5-Allyl-5-sec-butylbarbituric acid, Talbutale, Talbutalum, sec-Butyl allyl barbituric acid, WIN 5095, Barbituric acid, 5-allyl-5-sec-butyl-, 4YIR8202AX, DTXSID8023630, 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylpropyl)-5-(2-propenyl)-, DTXCID403630, 5-(butan-2-yl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione, RefChem:56087, allyl-sec-butyl-barbituric acid, N05CA07, 204-090-4, Talbutal [INN], 5-Allyl-5-(1-methylpropyl) barbituric acid, Talbutal (INN), 5-(1-Methylpropyl)-5-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione, Talbumalum, 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methypropyl)-5-(2-propenyl)-, Talbutale [DCIT], Talbutalum [INN-Latin], Talbutal (1mg/ml in Acetonitrile), Lotusate (TN), HSDB 3397, Talbutal [USP:INN], 5-butan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione, EINECS 204-090-4, UNII-4YIR8202AX, Latusate, TALBUTAL [HSDB], TALBUTAL [MI], TALBUTAL [VANDF], Talbutal ciii(250 mg), TALBUTAL [MART.], TALBUTAL [WHO-DD], SCHEMBL122147, TALBUTAL [ORANGE BOOK], CHEMBL1200802, CHEBI:134923, Talbutal (1 mg/ml in Acetonitrile), Tox21_113715, HY-U00276, 5-(1-methylpropyl)-5-prop-2-en-1-ylpyrimidine-2,4,6(1H,3H,5H)-trione, CS-7222, DB00306, NCGC00253567-01, CAS-115-44-6, NS00023740, D06887, Q409942, 5-Allyl-5-sec-butyl-2,4,6(1H,3H,5H)-pyrimidinetrione, (RS)-5-allyl-5-sec-butylpyrimidine-2,4,6(1H,3H,5H)-trione, 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylpropyl)-5-(2-propen-1-yl)-
Theoretical properties:
molecular_formula: C11H16N2O3
molecular_weight: 224.26 g/mol
exact_mass: 224.11609238 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 16
topological_polar_surface_area: 75.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: CRYSTALS FROM WATER OR DIL ALCOHOL
color: CRYSTALS FROM WATER OR DIL ALCOHOL
odor: MAY HAVE SLIGHT ODOR OF CARAMEL
Descriptions:
pubchem: Talbutal is a member of barbiturates.
chembl: TALBUTAL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Talbutal (Lotusate) is a barbiturate with a short to intermediate duration of action. It is a structural isomer of butalbital. Talbutal is a schedule III drug in the U.S.