JAZL/ChemGist-CHON huggingface dataset:
Compound: Wine lactone
SMILES: O=C1O[C@H]2C=C(C)CC[C@H]2[C@@H]1C
InChIKey: NQWBFQXRASPNLB-CIUDSAMLSA-N
Synonyms: Wine lactone, (-)-Wine lactone, Fema No. 4140, UNII-PBI72OD596, (-)-(3S,3aS,7aR)-Wine lactone, PBI72OD596, 2(3H)-Benzofuranone, 3a,4,5,7a-tetrahydro-3,6-dimethyl-, (3S,3aS,7aR)-, 2(3H)-Benzofuranone, 3a,4,5,7a-tetrahydro-3,6-dimethyl-, (3S-(3alpha,3aalpha,7aalpha))-, 2(3H)-BENZOFURANONE, 3A,4,5,7A-TETRAHYDRO-3,6-DIMETHYL-, (3S-(3.ALPHA.,3A.ALPHA.,7A.ALPHA.))-, RefChem:194897, 2-(2-HYDROXY-4-METHYL-3-CYCLOHEXENYL) PROPIONIC ACID GAMMA-LACTONE, 2-(2-Hydroxy-4-methyl-3-cyclohexenyl) propionic acid gamma-lactone [FHFI], 2-(2-HYDROXY-4-METHYL-3-CYCLOHEXENYL) PROPIONIC ACID .GAMMA.-LACTONE, 2-(2-HYDROXY-4-METHYL-3-CYCLOHEXENYL) PROPIONIC ACID .GAMMA.-LACTONE [FHFI], 3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran-2-one, NQWBFQXRASPNLB-CIUDSAMLSA-N, NQWBFQXRASPNLB-UHFFFAOYSA-N, 182699-77-0, 3a,4,5,7a-tetrahydro-3,6-dimethylbenzofuran-2(3h)-one, (3S,3aS,7aR)-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one, (3s,3as,7ar)-3,6-dimethyl-3a,4,5,7a-tetrahydro-1-benzofuran-2(3h)-one, SCHEMBL309410, DTXSID401316705, 2-(2- Hydroxy-4-methyl-3-cyclohexenyl) propionic acid gamma-lactone, (3S,3aS,7aR)-3,6-Dimethyl-3a,4,5,7a-tetrahydrobenzofuran-2(3H)-one, 2-(2- Hydroxy-4-methyl-3-cyclohexenyl) propionic acid gamma-lactone [FHFI], 2-(2- HYDROXY-4-METHYL-3-CYCLOHEXENYL) PROPIONIC ACID .GAMMA.-LACTONE, 2-(2- HYDROXY-4-METHYL-3-CYCLOHEXENYL) PROPIONIC ACID .GAMMA.-LACTONE [FHFI]
Theoretical properties:
molecular_formula: C10H14O2
molecular_weight: 166.22 g/mol
exact_mass: 166.099379685 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 12
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Wine lactone is a pleasant smelling compound found naturally in apples, orange juice, grapefruit juice, orange essential oil, clementine peel oil and various grape wines. It was first discovered as an essential oil metabolite in koala urine by Southwell in 1975. It was discovered several years later by Guth in white wines and was named "wine lactone". This monoterpene imparts "coconut, woody and sweet" odors to a wine. There are 8 possible isomers of wine lactone with the (3S, 3a S, 7aR) isomer being the only one that has been found in wine. This isomer is also the most potent of all eight with an odor detection threshold of 10 ng/L in model wine.
The odor threshold of the (3S,3aS,7aR)-wine lactone stereoisomer is 0.00001-0.00004 ng/L in air.
Compound: beta-naphthoflavone
SMILES: O=c1c2c(oc(c1)-c3ccccc3)ccc4c2cccc4
InChIKey: OUGIDAPQYNCXRA-UHFFFAOYSA-N
Synonyms: beta-naphthoflavone, 6051-87-2, 5,6-BENZOFLAVONE, beta-NF, 3-Phenyl-1H-naphtho(2,1-b)pyran-1-one, 3-phenylbenzo[f]chromen-1-one, 3-Phenyl-1H-naphtho[2,1-b]pyran-1-one, 1H-Naphtho(2,1-b)pyran-1-one, 3-phenyl-, DTXSID8030423, 1H-Naphtho[2,1-b]pyran-1-one, 3-phenyl-, 1BT0256Y8O, NSC-136015, DTXCID6010423, CHEBI:77013, NSC136015, 5,6 Benzoflavone, 3-phenylbenzo(f)chromen-1-one, beta Naphthoflavone, betaNF, RefChem:119466, 227-958-4, 3-Phenyl-1H-benzo[f]chromen-1-one, b-naphthoflavone, .beta.-Naphthoflavone, NSC 136015, 3-Phenyl-benzo[f]chromen-1-one, beta -naphthoflavone, MFCD00004986, CHEMBL26260, MLS002920345, CCRIS 3262, EINECS 227-958-4, BRN 0018991, BIDD:ER0570, UNII-1BT0256Y8O, benzo[f]flavone, WLN: T B666 CV FOJ ER, .beta.-Nf, A1LWJ, beta-naphthoflavone, 99+%, Oprea1_399775, Oprea1_721265, SCHEMBL43538, 1H-Naphtho[2, 3-phenyl-, BENZOFLAVONE, 5,6-, orb1680066, SCHEMBL29357406, SCHEMBL29881204, Tox21_302024, BDBM50028963, AKOS025212482, DB06732, EBC-383044, FN35416, 3-Phenyl-1H-benzo[f]chromen-1-one #, NCGC00188965-01, NCGC00255199-01, AS-56038, DA-79195, SMR001561469, CAS-6051-87-2, 1H-Naphtho[2,1-b]pyran-1-one, 3-phenyl, HY-114740, CS-0064229, N0518, NS00034374, ST50307958, D91725, EN300-7421083, F493719, Q4897188, beta-naphthoflavone; BIDD:ER0570; 5,6-BENZOFLAVONE; 3-phenylbenzo[f]chromen-1-one;
Theoretical properties:
molecular_formula: C19H12O2
molecular_weight: 272.3 g/mol
exact_mass: 272.083729621 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 21
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Beta-naphthoflavone is an extended flavonoid resulting from the formal fusion of a benzene ring with the f side of flavone. It has a role as an aryl hydrocarbon receptor agonist. It is an organic heterotricyclic compound, a naphtho-gamma-pyrone and an extended flavonoid.
chebi: An extended flavonoid resulting from the formal fusion of a benzene ring with the <em>f</em> side of flavone.
chembl: BETA-NAPHTHOFLAVONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: β-Naphthoflavone, also known as 5,6-benzoflavone, is a potent agonist of the aryl hydrocarbon receptor and as such is an inducer of such detoxification enzymes as cytochromes P450 (CYPs) and uridine 5'-diphospho-glucuronosyltransferases (UGTs). β-Naphthoflavone is a putative chemopreventive agent.
Compound: 282089-49-0
SMILES: O=c1[nH]c2c(OCCCCC)c(OC)ccc2cc1C(=O)NCc3cc4OCOc4cc3
InChIKey: GRAJFFFXJYFVOC-UHFFFAOYSA-N
Synonyms: 282089-49-0, JTE 907, JTE-907, DAV3Q7SNOL, N-(1,3-BENZODIOXOL-5-YLMETHYL)-1,2-DIHYDRO-7-METHOXY-2-OXO-8-(PENTYLOXY)-3-QUINOLINECARBOXAMIDE, 3-Quinolinecarboxamide, N-(1,3-benzodioxol-5-ylmethyl)-1,2-dihydro-7-methoxy-2-oxo-8-(pentyloxy)-, DTXSID001010010, RefChem:792548, DTXCID101436433, 683-684-9, N-(Benzo[d][1,3]dioxol-5-ylmethyl)-2-hydroxy-7-methoxy-8-(pentyloxy)quinoline-3-carboxamide, CHEMBL178372, N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carboxamide, 170148-29-5, UNII-DAV3Q7SNOL, orb1089681, orb1706000, SCHEMBL3684662, SCHEMBL30187039, BDBM85739, CHEBI:93098, JTE907?, GRAJFFFXJYFVOC-UHFFFAOYSA-N, GLXC-03529, HMS3269I13, HMS3413B15, HMS3677B15, EX-A7092, MFCD08703131, PDSP1_000770, PDSP2_000758, AKOS024457125, N-(1,3-Benzodioxole-5-ylmethyl)-2-oxo-7-methoxy-8-pentoxy-1,2-dihydro-3-quinolinecarboxamide, NCGC00159582-01, CJ175161, DA-64669, MS-27856, N-[(2H-1,3-benzodioxol-5-yl)methyl]-7-methoxy-2-oxo-8-(pentyloxy)-1,2-dihydroquinoline-3-carboxamide, HY-103325, CS-0027656, F87668, BRD-K63150726-001-01-3, BRD-K63150726-001-02-1, Q11072164, 7-Methoxy-2-oxo-8-pentyloxy-1,2-dihydro-quinoline-3-carboxylic acid (benzo[1,3]dioxol-5-yl-methyl)-amide, N-(Benzo[d][1,3]dioxol-5-ylmethyl)-7-Methoxy-2-oxo-8-(pentyloxy)-1,2-dihydro-quinolin-3-carboxamide
Theoretical properties:
molecular_formula: C24H26N2O6
molecular_weight: 438.5 g/mol
exact_mass: 438.17908655 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 9
heavy_atom_count: 32
topological_polar_surface_area: 95.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carboxamide is a member of quinolines and an aromatic amide.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: JTE-907 is a drug used in scientific research that acts as a selective CB2 inverse agonist. It has anti-inflammatory effects in animal studies, thought to be mediated by an interaction between the CB2 receptor and IgE.
SMILES: O(c1c(OC)cc(/C=C/c2cc(O)c(OC)cc2)cc1OC)C
InChIKey: HVXBOLULGPECHP-AATRIKPKSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: E-COMBRETASTATIN A-4 is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C(N[C@H]1[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)N)CO)[C@H](O)[C@H](O[C@H]3O[C@@H](CC[C@H]3N)CN)[C@H](C1)N)[C@@H](O)CCN
InChIKey: MKKYBZZTJQGVCD-JLZDOWJMSA-N
Theoretical properties:
molecular_formula: C22H44N6O10
molecular_weight: 552.6 g/mol
exact_mass: 552.31189162 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 11
hydrogen_bond_acceptor_count: 15
rotatable_bond_count: 10
heavy_atom_count: 38
topological_polar_surface_area: 297 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A kanamycin that is kanamycin B bearing an <em>N</em>-(2<i>S</i>)-4-amino-2-hydroxybutyryl group on the aminocyclitol ring.
Compound: Performic acid
SMILES: O=COO
InChIKey: SCKXCAADGDQQCS-UHFFFAOYSA-N
Synonyms: Performic acid, Peroxyformic acid, Formyl hydroperoxide, Methaneperoxoic acid, 107-32-4, Permethanoic acid, XEL6R975Q4, DTXSID40902397, RefChem:171691, DTXCID901330623, 600-819-9, Methaneperoxic acid, HC(O)OOH, UNII-XEL6R975Q4, a peroxy acid, HSDB 7861, percarboxylic acid, Peroxymethanoic acid, a percarboxylic acid, peroxycarboxylic acid, SCHEMBL6728, PERFORMIC ACID [MI], SCHEMBL58696, SCHEMBL195888, SCHEMBL237814, SCHEMBL9680955, PEROXYFORMIC ACID [HSDB], CHEBI:177878, AKOS006278758, Q3269240
Theoretical properties:
molecular_formula: CH2O3
molecular_weight: 62.025 g/mol
exact_mass: 62.000393922 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 4
topological_polar_surface_area: 46.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
solubility: Miscible with alcohol, ether; soluble in benzene, chloroform
Descriptions:
wikipedia: Performic acid (PFA) is an organic compound with the formula CH2O3. It is an unstable colorless liquid which can be produced by mixing formic acid with hydrogen peroxide. Owing to its oxidizing and disinfecting action, it is used in the chemical, medical and food industries.
Compound: SCHEMBL64690
SMILES: O=c1n2-c(c([nH]c(c2)-c3ccc(O)cc3)Cc4ccccc4)nc1Cc5ccc(O)cc5
InChIKey: YHIPILPTUVMWQT-UHFFFAOYSA-N
Synonyms: SCHEMBL64690, orb1300448
Theoretical properties:
molecular_formula: C26H22N3O3+
molecular_weight: 424.5 g/mol
exact_mass: 424.16611657 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 5
heavy_atom_count: 32
topological_polar_surface_area: 86.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: An imidazopyrazine that is imidazo[1,2-<em>a</em>]pyrazin-3(7<em>H</em>)-one in which positions 2, 6, and 8 are substituted by 4-hydroxybenzyl, 4-hydroxyphenyl, and benzyl groups, respectively.
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: RefChem:511345
SMILES: o1c(-c2nn3c(nc(nc3n2)NCCc4ccc(O)cc4)N)ccc1
InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N
Synonyms: RefChem:511345, 4-(2-(7-amino-2-(2-furyl)-(1,2,4)triazolo(2,3-a)-(1,3,5)triazin-5-yl-amino)ethyl)phenol, 139180-30-6, ZM241385, ZM 241385, ZM-241385, 4-(2-((7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol, 4-(2-[7-Amino-2-(2-furyl)[1,2,4]triazolo[2,3-a][1,3,5]triazin-5-ylamino]ethyl)phenol, 4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenol, Phenol, 4-[2-[[7-amino-2-(2-furanyl)[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-, 5NIC36BO71, CHEMBL113142, ZM-241,385, C16H15N7O2, 4-(2-(7-Amino-2-(2-furyl)(1,2,4)triazolo(2,3-a)(1,3,5)triazin-5-ylamino)ethyl)phenol, 4-(2-(7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-ylamino)ethyl)phenol, 4-{2-[(7-Amino-2-Furan-2-Yl[1,2,4]triazolo[1,5-A][1,3,5]triazin-5-Yl)amino]ethyl}phenol, Phenol, 4-(2-((7-amino-2-(2-furanyl)(1,2,4)triazolo(1,5-a)(1,3,5)triazin-5-yl)amino)ethyl)-, [3H]-ZM241385, 3eml, 3pwh, 4-[2-[7-Amino-2-(2-furyl)[1,2,4]triazolo[2,3-a][1,3,5]triazin-5-ylamino]ethyl]phenol, PWTBZOIUWZOPFT-UHFFFAOYSA-N, 4-(2-(7-Amino-2-(furan-2-yl)-(1,2,4)triazolo(1,5-a)(1,3,5)triazin-5-ylamino)ethyl)phenol, MFCD00908394, Tocris-1036, UNII-5NIC36BO71, GTPL405, SCHEMBL194966, orb1300136, BDBM21190, CHEBI:92361, DTXSID80160954, EX-A944, GLXC-02813, HMS3267A14, HMS3412A19, HMS3676A19, HMS3742O05, HMS3886P04, HB2096, PDSP1_001201, PDSP2_001185, s8105, AKOS024456344, CCG-267879, CS-5528, DB08770, 4-[2-[[7-amino-2-(2-furyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenol, NCGC00024955-01, NCGC00024955-02, AC-32730, BS-15358, FZ145524, HY-19532, DB-063296, ZM241385?, NS00068112, ZM 241385, >=98% (HPLC), L000636, SR-01000597469, Q8063128, SR-01000597469-1, BRD-K19605405-001-01-9, BRD-K19605405-001-02-7, 4-(-2-[7-amino-2-{2-furyl}{1,2,4}triazolo{2,3-a} {1,3,5}triazin-5-yl-amino]ethyl)phenol, 4-(2-[7-Amino-2-(2-furyl)-[1,2,4]triazolo[2,3-a]-[1,3,5]triazin-5-ylamino]ethyl)phenol, 4-(2-{[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]amino}ethyl)phenol, 4-(2-{[7-Amino-2-(furan-2-yl)[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino}ethyl)phenol, 7-amino-2-(2-furyl)-5-[2-(4-hydroxyphenyl)ethyl]amino-[1,2,4]-triazolo[1,5-a][1,3,5]triazine, 7-amino-2-(2-furyl)-5-[2-(4-hydroxyphenyl)ethyl]amino[1,2,4]-triazolo[1,5-a][1,3,5]triazine
Theoretical properties:
molecular_formula: C16H15N7O2
molecular_weight: 337.34 g/mol
exact_mass: 337.12872275 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 5
heavy_atom_count: 25
topological_polar_surface_area: 127 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 4-[2-[[7-amino-2-(2-furanyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenol is a diamino-1,3,5-triazine.
chembl: ZM-241385 is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: XANTHOPTERIN
SMILES: O=c1nc([nH]c2c1[nH]c(=O)cn2)N
InChIKey: VURKRJGMSKJIQX-UHFFFAOYSA-N
Synonyms: XANTHOPTERIN, 119-44-8, 2-amino-3,5-dihydropteridine-4,6-dione, 2-amino-1,5-dihydropteridine-4,6-dione, 2-Amino-4,6-dihydroxypteridine, V66551EU1R, NSC-41836, 2-Amino-1,5-dihydro-4,6-pteridinedione, 4,6-Pteridinedione, 2-amino-1,5-dihydro-, DTXSID70152282, RefChem:195160, DTXCID9074773, 204-325-0, Ksantopterin, 2-Amino-4,6-pteridinediol, 2-AMINOPTERIDINE-4,6-DIOL, 4,6-pteridinedione, 2-amino-3,5-dihydro-, NSC41836, MFCD00151241, 2-Amino-4,5-b]pyrazine, 4, 2-amino-1,5-dihydro-, 2-Amino-4,6-dihydroxypteridene, UNII-V66551EU1R, 6-hydroxypterin, Yeast powder, 2-amino-1,4,5,6-tetrahydropteridine-4,6-dione, EINECS 204-325-0, NSC 41836, Xanthopterinmonohydrat, 2-Aminopteridine-4(3H),6(5H)-dione, Spectrum_001289, SpecPlus_000310, 2-amino-3,5-dihydro-pteridine-4,6-dione, Spectrum2_000643, Spectrum3_001040, Spectrum4_001177, Spectrum5_001908, XANTHOPTERIN [MI], 2-Amino-4,6-dihydroxypyrimido(4,5-b)pyrazine, BSPBio_002859, KBioGR_001813, KBioSS_001769, SPECTRUM300537, XANTHOPTERIN [MART.], DivK1c_006406, SCHEMBL906219, SCHEMBL906220, SCHEMBL906221, XANTHOPTERIN [WHO-DD], SPBio_000645, 4,6-Pteridinediol, 2-amino-, orb1707772, CHEMBL1236854, KBio1_001350, KBio2_001769, KBio2_004337, KBio2_006905, KBio3_002079, CHEBI:233012, ALBB-023318, NSC91557, pteridine, 2-amino-4,6-dihydroxy-, CCG-38556, NSC-91557, STL514129, AKOS003367976, AKOS006228072, AKOS022505342, SDCCGMLS-0066573.P001, NCGC00095854-01, FA157020, ST088015, SY225978, pteridine-4,6(1H,5H)-dione, 2-amino-, DB-227102, HY-119674, CS-0077801, NS00014988, X0007, F20553, H33952, Q415862, SR-05000002413, SR-05000002413-1, 4-hydroxy-2-imino-1,2,5,6-tetrahydropteridin-6-one, XTN
Theoretical properties:
molecular_formula: C6H5N5O2
molecular_weight: 179.14 g/mol
exact_mass: 179.04432442 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 13
topological_polar_surface_area: 109 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2-amino-4,6-pteridinediol is a member of pterins.
chembl: XANTHOPTERIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Xanthopterin is a yellow, crystalline solid that occurs mainly in the wings of butterflies and in the urine of mammals. Small microorganisms convert it into folic acid.  It is the end product of a non-conjugated pteridine compound and inhibits the growth of lymphocytes produced by concanavalin. High levels of the chemical were found in patients with liver disease and hemolysis, the latter increasing levels by 35%.
It was suggested, without direct proof, that the Oriental hornet uses xanthopterin as a light-harvesting molecule to transform light into electrical energy, which explains why the insects are more active when light intensity is greater. It remains an active and controversial area of scientific research (Plotkin et al., Naturwissenschaften (2010) 97:1067–1076).
Compound: 1,1,3,3-Tetramethylguanidine
SMILES: N=C(N(C)C)N(C)C
InChIKey: KYVBNYUBXIEUFW-UHFFFAOYSA-N
Synonyms: 1,1,3,3-Tetramethylguanidine, 80-70-6, N,N,N',N'-Tetramethylguanidine, Guanidine, N,N,N',N'-tetramethyl-, VEZ101E7ZU, NSC-148309, DTXSID2058835, RefChem:70941, DTXCID7048168, 201-302-7, Tetramethylguanidine, MFCD00008323, Guanidine, 1,1,3,3-tetramethyl-, 1,1,3,3-TETRAMETHYL GUANIDINE, N,N-1,1,3,3-TETRAMETHYLGUANIDINE, UNII-VEZ101E7ZU, CCRIS 6689, tetramethyguanidine, Tetramethlguanidine, EINECS 201-302-7, tetramethyl guanidine, tetramethyl-guanidine, NSC 148309, AI3-51030, (Me2N)2C=NH, 1,3,3-Tetramethylguanidine, n,n,n,n-tetramethylguanidine, SCHEMBL35686, N,N',N'-Tetramethylguanidine, Guanidine,1,3,3-tetramethyl-, SCHEMBL5579990, SCHEMBL5632126, 1, 1,3,3-tetramethylguanidine, 1,1,3,3 tetramethyl guanidine, 1,1,3,3,-tetramethylguanidine, 1,1,3,3-tetra-methylguanidine, 1,1,3,3-tetramethyl-guanidine, n,n,n',n'-tetramethyl-guanidine, Guanidine,N,N',N'-tetramethyl-, STR04857, BBL027708, NSC148309, STL146626, AKOS005169836, 1,1,3,3-Tetramethylguanidine, 99%, FT16426, 1,1,3,3-TETRAMETHYLGUANIDINE [MI], CS-0015318, NS00019629, EN300-31847, F011899, Q4545643, F0001-2088, InChI=1/C5H13N3/c1-7(2)5(6)8(3)4/h6H,1-4H, N,N,N',N'-Tetramethylguanidine, Lonza quality, >=99.0% (GC), Guanidine, 1,1,3,3-tetramethyl- (6CI,8CI); N,N,N',N'-Tetramethylguanidine; N1,N1,N3,N3-Tetramethylguanidine; NSC 148309; PC-CAT TMG; Tetramethylguanidine
Theoretical properties:
molecular_formula: C5H13N3
molecular_weight: 115.18 g/mol
exact_mass: 115.110947427 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 8
topological_polar_surface_area: 30.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 2.13 [mmHg]
Descriptions:
wikipedia: Tetramethylguanidine is an organic compound with the formula HNC(N(CH3)2)2.  This colourless liquid, while technically a "weak base," is a relatively strong base, as judged by the high pKa of its conjugate acid.
It was originally prepared from tetramethylthiourea via S-methylation and amination, but alternative methods start from cyanogen iodide.
Compound: AS-19
SMILES: n1n(c(C)c(c1C)-c2c3c(ccc2)C[C@@H](N(C)C)CC3)C
InChIKey: BTTOYOKCLDAHHO-HNNXBMFYSA-N
Synonyms: AS-19, AS 19, LA5AQ5R6QS, UNII-LA5AQ5R6QS, (2S)-N,N-dimethyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,3,4-tetrahydronaphthalen-2-amine, (2S)-1,2,3,4-Tetrahydro-N,N-dimethyl-5-(1,3,5-trimethyl-1H-pyrazol-4-yl)-2-naphthalenamine, 2-Naphthalenamine, 1,2,3,4-tetrahydro-N,N-dimethyl-5-(1,3,5-trimethyl-1H-pyrazol-4-yl)-, (2S)-, RefChem:114421, 1000578-26-6, AS19, (2S)-(+)-5-(1,3,5-TRIMETHYLPYRAZOL-4-YL)-2-(DIMETHYLAMINO)TETRALIN, MFCD09878234, CHEMBL2164327, (2S)-N,N-dimethyl-5-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1,2,3,4-tetrahydronaphthalen-2-amine, SCHEMBL273109, GTPL8433, orb1710383, SCHEMBL29357464, GLXC-03228, AQB57826, BDBM50004891, EX-A14365, AKOS024456883, AT34143, 1,2S,3,4-tetrahydro-N,N-dimethyl-5-(1,3,5-trimethyl-1H-pyrazol-4-yl)-2-naphthalenamine, DA-61236, MS-24029, SY347003, HY-103142, CS-0024601, T10380, Q855474, (2s)-(+)-5-(1,3,5-trimethylpyrazol-4-yl)-2-(dimethylamino) tetralin, (2S)-N,N-dimethyl-5-(1,3,5-trimethylpyrazol-4-yl)tetralin-2-amine, (2S)-N,N-Dimethyl-5-(1,3,5-trimethyl-4-pyrazolyl)-1,2,3,4-tetrahydronaphthalen-2-amine, (S)-N,N-Dimethyl-5-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1,2,3,4-tetrahydronaphthalen-2-amine
Theoretical properties:
molecular_formula: C18H25N3
molecular_weight: 283.4 g/mol
exact_mass: 283.204847810 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 21
topological_polar_surface_area: 21.1 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: Nineteen or  19 may refer to:

19 (number), the natural number following 18 and preceding 20
One of the years 19 BC, AD 19, 1919, 2019
Compound: Filenadol
SMILES: O1CCN([C@H](c2cc3OCOc3cc2)[C@@H](O)C)CC1
InChIKey: KFSXLIJSXOJBCB-HZMBPMFUSA-N
Synonyms: Filenadol, 78168-92-0, Filenadolum, YFT8T83CF9, DTXSID601024623, 1-(3',4'-methylenedioxyphenyl)-1-morpholinopropan-2-ol, RefChem:140434, DTXCID601508809, d,l-erythro-1-(3',4'-methylenedioxyphenyl)-1-morpholinopropan-2-ol, Filenadol [INN], (1R,2S)-1-(1,3-benzodioxol-5-yl)-1-morpholin-4-ylpropan-2-ol, FI-2024, Filenadolum [INN-Latin], UNII-YFT8T83CF9, d,l-erythro-1-(3,4-Methylenedioxyphenyl)-1-morpholinopropan-2-ol, (+-)-erythro-alpha-Methyl-beta(3,4-(methylenedioxy)phenyl)-4-morpholineethanol, (R*,S*)-(+-)-beta-1,3-Benzodioxol-5-yl-alpha-methyl-4-morpholineethanol, SCHEMBL220139, (+-)-erythro-alpha-Methyl-beta-(3,4-(methylenedioxy)phenyl)-4-morpholineethanol, 4-Morpholineethanol, beta-1,3-benzodioxol-5-yl-alpha-methyl-, (R*,S*)-(+-)-, NS00122815, Q5448377, (+/-)-ERYTHRO-.ALPHA.-METHYL-B-(3,4-(METHYLENEDIOXY)PHENYL)-4-MORPHOLINEETHANOL
Theoretical properties:
molecular_formula: C14H19NO4
molecular_weight: 265.30 g/mol
exact_mass: 265.13140809 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 19
topological_polar_surface_area: 51.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Filenadol (INN; Filantor; FI-2024) is an analgesic drug with antinociceptive and antiinflammatory properties.
Compound: SCHEMBL377426
SMILES: O=c1occ([C@@H]2[C@@]3([C@@]4(O[C@@H]4C2)C5C([C@@]6([C@@](O)(C[C@@H](O)CC6)CC5)C)CC3)C)cc1
InChIKey: JMNQTHQLNRILMH-VIIGBXEJSA-N
Synonyms: SCHEMBL377426
Theoretical properties:
molecular_formula: C24H32O5
molecular_weight: 400.5 g/mol
exact_mass: 400.22497412 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 29
topological_polar_surface_area: 79.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A cardiotonic steroid secreted by the toad <em>Bufo rubescens</em> and other related species such as <em>Bufo marinus</em>. An endogenous Na/K-ATPase inhibitor, it is a vasoconstrictor with effects similar to digitalis.
Compound: SCHEMBL1533673
SMILES: O=c1occ([C@@H]2[C@]3(C(=O)[C@@H](O)C4[C@@]5([C@@H](C[C@@H](O)CC5)CCC4[C@@]3(O)CC2)C)C)cc1
InChIKey: JGDCRWYOMWSTFC-TXBIGYRLSA-N
Synonyms: SCHEMBL1533673, Q4789030
Theoretical properties:
molecular_formula: C24H32O6
molecular_weight: 416.5 g/mol
exact_mass: 416.21988874 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 1
heavy_atom_count: 30
topological_polar_surface_area: 104 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions: