JAZL/ChemGist-CHON huggingface dataset:
Compound: 88126-53-8
SMILES: O1c2c(c(O[C@@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)CO)cc(c2)O)C[C@@H]([C@H]1c4cc(O)c(O)cc4)O
InChIKey: ZESJTWVSXGZYTD-FBEISHDNSA-N
Synonyms: 88126-53-8, (+)-Catechin-5-O-beta-D-glucopyranoside, RefChem:203642, (+)-Catechin-5-O-glucoside, SCHEMBL3507881, DTXSID401290749, (+)-Catechin-5-O-I(2)-D-glucopyranoside, (2R,3S)-2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-5-yl beta-D-glucopyranoside, (2S,3R,4S,5S,6R)-2-(((2R,3S)-2-(3,4-Dihydroxyphenyl)-3,7-dihydroxychroman-5-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
Theoretical properties:
molecular_formula: C21H24O11
molecular_weight: 452.4 g/mol
exact_mass: 452.13186158 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 8
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 4
heavy_atom_count: 32
topological_polar_surface_area: 190 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: This is a list of listed buildings in Edinburgh, Scotland.
Compound: beta-Tetralone
SMILES: O=C1Cc2c(cccc2)CC1
InChIKey: KCKZIWSINLBROE-UHFFFAOYSA-N
Synonyms: beta-Tetralone, 2-Tetralone, 530-93-8, 1,2,3,4-Tetrahydro-2-naphthalenone, 2(1H)-Naphthalenone, 3,4-dihydro-, 3,4-Dihydro-2(1H)-naphthalenone, K46ZZ833BH, NSC-87083, DTXSID0060193, RefChem:410527, DTXCID1041340, 208-498-3, 1,2,3,4-Tetrahydronaphthalen-2-one, 3,4-dihydronaphthalen-2(1H)-one, 3,4-Dihydro-1H-naphthalen-2-one, 3,4-Dihydro-2-oxonaphthalene, MFCD00001727, .beta.-Tetralone, CHEMBL191664, 3,4-Dihydro-2(1H)naphthalenone, b-tetralone, tetralin-2-one, 3,4-Dihydro-2-naphthol, ss-Tetralone, beta -Tetralone, 2-Oxotetralin, 3-tetralone, dihydronaphthalenone, EINECS 208-498-3, NSC 87083, beta-Tetralone, 98%, AI3-12003, dihydro-naphthalenone, 4e, NCIOpen2_001186, UNII-K46ZZ833BH, SCHEMBL10847, SCHEMBL232478, SCHEMBL925838, orb1310410, SCHEMBL1451506, SCHEMBL7838117, SCHEMBL7838919, SCHEMBL8811788, SCHEMBL29411939, BDBM23989, 1,3,4-trihydronaphthalen-2-one, 2(1H)-Naphthalenone,4-dihydro-, CS-B0118, NSC87083, 3,4-dihydro-1-H-naphthalen-2-one, 3,4-dihydro-2(1 H)-naphthalenone, 3,4-dihydro-2-(1H)-naphthalenone, BBL100184, EBC-14749, STK802338, 2-oxo-1,2,3,4-tetrahydronaphthalene, AKOS005207031, PB44019, AC-27927, AS-30451, SY012263, DB-025381, NS00032650, ST50824020, T0660, T1167, EN300-21364, F049590, Q18345163, F0001-1367, Z104495562, InChI=1/C10H10O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-4H,5-7H
Theoretical properties:
molecular_formula: C10H10O
molecular_weight: 146.19 g/mol
exact_mass: 146.073164938 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 11
topological_polar_surface_area: 17.1 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: 1-Tetralone is a bicyclic aromatic hydrocarbon and a ketone.  In terms of its structure, it can also be regarded as benzo-fused cyclohexanone.  It is a colorless oil with a faint odor. It is used as starting material for agricultural and pharmaceutical agents. The carbon skeleton of 1-tetralone is found in natural products such as Aristelegone A (4,7-dimethyl-6-methoxy-1-tetralone) from the family of Aristolochiaceae used in traditional Chinese medicine.
Compound: 220099-89-8
SMILES: O1c2ncccc2CC13C4CCN(C3)CC4
InChIKey: OCKIPDMKGPYYJS-UHFFFAOYSA-N
Synonyms: 220099-89-8, Spiro[1-azabicyclo[2.2.2]octane-3,2'(3'H)-furo[2,3-b]pyridine], Spiro[1-azabicyclo[2.2.2]octane-3,2'(3'H)-furo[2,3-b]pyridine, spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine], 3&#39H-4-azaspiro[bicyclo[2.2.2]octane-2,2&#39-furo[2,3-b]pyridine], SCHEMBL372466, CHEMBL4785921, OCKIPDMKGPYYJS-UHFFFAOYSA-N, 3'H-4-azaspiro[bicyclo[2.2.2]octane-2,2'-furo[2,3-b]pyridine]
Theoretical properties:
molecular_formula: C13H16N2O
molecular_weight: 216.28 g/mol
exact_mass: 216.126263138 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 16
topological_polar_surface_area: 25.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: The following is a partial list of minor planets, running from minor-planet number 220001 through 221000, inclusive. The primary data for this and other partial lists is based on JPL's "Small-Body Orbital Elements" and data available from the Minor Planet Center. Critical list information is also provided by the MPC, unless otherwise specified from Lowell Observatory. A detailed description of the table's columns and additional sources are given on the main page including a complete list of every page in this series, and a statistical break-up on the dynamical classification of minor planets.
Also see the summary list of all named bodies in numerical and alphabetical order, and the corresponding naming citations for the number range of this particular list. New namings may only be added to this list after official publication, as the preannouncement of names is condemned by the Working Group for Small Bodies Nomenclature of the International Astronomical Union.
SMILES: O=C(O)CC/C=C\C/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)C/C=C\CC
InChIKey: CRDZYJSQHCXHEG-SFVBTVKNSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A dihydroxydocosahexaenoic acid that is (4<i>Z</i>,7<i>Z</i>,11<i>E</i>,13<i>E</i>,15<i>Z</i>,19<i>Z</i>)-docosahexaenoic acid in which the two hydroxy substituents are located at positions 10 and 17 (the 10<i>R</i>,17<i>S</i>-stereoisomer). Protectin D1 is one of the specialised proresolving mediators. When produced in neural tissues, it is called neuroprotectin D1
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Acetoxycycloheximide
SMILES: O=C1[C@H]([C@H](O)CC2CC(=O)NC(C2)=O)C[C@@](OC(=O)C)(C)C[C@@H]1C
InChIKey: UFDHNJJHPSGMFX-SQUSCZTCSA-N
Synonyms: Acetoxycycloheximide, Streptovitacin E 73, 2885-39-4, UX3Y1I395S, NSC-32743, DTXSID001028172, RefChem:911964, DTXCID801516193, 3-(2-(3,5-dimethyl-2-oxocyclohexyl)-2-hydroxy-ethyl)glutarimide acetate, ((1R,3S,5S)-3-((1R)-2-(2,6-dioxopiperidin-4-yl)-1-hydroxyethyl)-1,5-dimethyl-4-oxocyclohexyl) acetate, 4-((2R)-2-((1S,3S,5R)-5-(Acetyloxy)-3,5-dimethyl-2-oxocyclohexyl)-2-hydroxyethyl)-2,6-piperidinedione, 4-Acetoxycycloheximide, Antibiotic E-73, E-73, Acetyloxycycloheximide, E-73 acetate, Antibiotic from Streptomyces albulus, E 73, 62362-65-6, Cycloheximide, 4-acetoxy-, 2,6-Piperidinedione, 4-[(2R)-2-[(1S,3S,5R)-5-(acetyloxy)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]-, streptovitacin E-73, NSC 32743, UNII-UX3Y1I395S, ANTIBIOTIC SF-2441, 2,6-PIPERIDINEDIONE, 4-((2R)-2-((1S,3S,5R)-5-(ACETYLOXY)-3,5-DIMETHYL-2-OXOCYCLOHEXYL)-2-HYDROXYETHYL)-, 3-(2-(5-Acetoxy-3,5-dimethyl-2-oxocyclohexyl)-2-hydroxyethyl)glutarimide, Glutarimide, 3-(2-(5-acetoxy-3,5-dimethyl-2-oxocyclohexyl)-2-hydroxyethyl)-, ANTIBIOTIC SF 2441, CHEMBL509719, orb1698776, SCHEMBL20270814, SCHEMBL31237370, 3-(2-(3,5-Dimethyl-2-oxocyclohexyl)-2-hydroxyethyl)glutarimide acetate, AKOS040750089, Glutarimide, 3-(2-hydroxy-2-(5-hydroxy-3,5-dimethyl-2-oxocyclohexyl)ethyl)-, 5-acetate, Glutarimide, 3-(2-hydroxy-2-(5-hydroxy-3,5-dimethyl-2-oxocyclohexyl)ethyl)-,5-acetate, 2,6-Piperidinedione, 4-(2-(5-(acetyloxy)-3,5-dimethyl-2-oxocyclohexyl)-2-hydroxyethyl)-, (1S-(1alpha(S*),3alpha,5alpha))-, Q17010821, (1R,3S,5S)-3-((R)-2-(2,6-Dioxopiperidin-4-yl)-1-hydroxyethyl)-1,5-dimethyl-4-oxocyclohexyl acetate, [(1R,3S,5S)-3-[(1R)-2-(2,6-dioxo-4-piperidyl)-1-hydroxy-ethyl]-1,5-dimethyl-4-oxo-cyclohexyl] acetate
Theoretical properties:
molecular_formula: C17H25NO6
molecular_weight: 339.4 g/mol
exact_mass: 339.16818752 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 5
heavy_atom_count: 24
topological_polar_surface_area: 110 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ACETOXYCYCLOHEXIMIDE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Acetoxycycloheximide is an organic chemical compound. It can be considered as the acetylated analogue of cycloheximide. It is a potent protein synthesis inhibitor in animal cells and  can inhibit the formation of memories.
Compound: Lamellarin D
SMILES: O=c1oc2c(cc(OC)c(c2)O)c3c1n4c(c5c(cc(O)c(c5)OC)cc4)c3-c6cc(OC)c(O)cc6
InChIKey: ATHLLZUXVPNPAW-UHFFFAOYSA-N
Synonyms: Lamellarin D, Lamellarine D, 97614-65-8, YEF6XD93VE, DTXSID501031665, 7,17-dihydroxy-12-(4-hydroxy-3-methoxyphenyl)-8,16-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one, 7,17-dihydroxy-12-(4-hydroxy-3-methoxyphenyl)-8,16-dimethoxy-4-oxa-1-azapentacyclo(11.8.0.02,11.05,10.014,19)henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one, RefChem:152166, DTXCID301516679, 12-(3,4-dihydroxyphenyl)-7,17-dihydroxy-8,16-dimethoxy-4-oxa-1-azapentacyclo(11.8.0.02,11.05,10.014,19)henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one, UNII-YEF6XD93VE, Lam-D, 3,11-dihydroxy-14-(4-hydroxy-3-methoxyphenyl)-2,12-dimethoxy-6H-chromeno[4',3':4,5]pyrrolo[2,1-a]isoquinolin-6-one, CHEMBL373114, orb1696630, SCHEMBL14106879, SCHEMBL29367301, SCHEMBL29690421, GLXC-10283, AKOS040752394, Q18344928, 3,11-DIHYDROXY-14-(4-HYDROXY-3-METHOXYPHENYL)-2,12-DIMETHOXY-6H-(1)BENZOPYRANO(4',3':4,5)PYRROLO(2,1-A)ISOQUINOLIN-6-ONE, 6H-(1)BENZOPYRANO(4',3':4,5)PYRROLO(2,1-A)ISOQUINOLIN-6-ONE, 3,11-DIHYDROXY-14-(4-HYDROXY-3-METHOXYPHENYL)-2,12-DIMETHOXY-, (+/-)-, 7,17-dihydroxy-12-(4-hydroxy-3-methoxyphenyl)-8,16-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.0{2,11}.0{5,10}.0{14,19}]henicosa-2(11),5(10),6,8,12,14,16,18,20-nonaen-3-one
Theoretical properties:
molecular_formula: C28H21NO8
molecular_weight: 499.5 g/mol
exact_mass: 499.12671663 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 4
heavy_atom_count: 37
topological_polar_surface_area: 119 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: LAMELLARIN D is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Lamellarins are a group of pyrrole alkaloids first isolated in 1985 from the marine mollusk Lamellaria in the waters of Palau. Over 70 lamellarins and similar compounds were subsequently isolated. Other similar compounds include ningalins, lukianols, polycitones, and storniamides.
Compound: Rhazinilam
SMILES: O=C1Nc2c(-c3ccn4c3[C@@](CC1)(CCC4)CC)cccc2
InChIKey: VLQAFTDOIRUYSZ-LJQANCHMSA-N
Synonyms: Rhazinilam, (12R)-12-ethyl-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaen-9-one, (12R)-12-ethyl-8,16-diazatetracyclo(10.6.1.02,7.016,19)nonadeca-1(19),2,4,6,17-pentaen-9-one, Indolizino(8,1-ef)(1)benzazonin-6(5H)-one, 8a-ethyl-7,8,8a,9,10,11-hexahydro-, (8aR-(8aR*,14aR*))-, RefChem:179130, CHEMBL302501, SCHEMBL4908273, Q18394240, (12R)-12-ethyl-8,16-diazatetracyclo[10.6.1.0?,?.0??,??]nonadeca-1(19),2,4,6,17-pentaen-9-one
Theoretical properties:
molecular_formula: C19H22N2O
molecular_weight: 294.4 g/mol
exact_mass: 294.173213330 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 22
topological_polar_surface_area: 34 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: RHAZINILAM is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Rhazinilam is an alkaloid first isolated in 1965 by Linde from the Melodinus australis plant. It was later isolated from the shrub Rhazya stricta as well as from other organisms.
Compound: Advantame anhydrous
SMILES: O=C(OC)[C@@H](NC(=O)[C@@H](NCCCc1cc(O)c(OC)cc1)CC(=O)O)Cc2ccccc2
InChIKey: YTKBWWKAVMSYHE-OALUTQOASA-N
Synonyms: Advantame anhydrous, 245650-17-3, M501L2WP44, DTXSID60179302, L-Phenylalanine, N-(3-(3-hydroxy-4-methoxyphenyl)propyl)-l-alpha-aspartyl-, 2-methyl ester, Phenylalanine, N-(3-(3-hydroxy-4-methoxyphenyl)propyl)-alpha-aspartyl-, 2-methyl ester, RefChem:1091129, DTXCID50101793, N-(3-(3-Hydroxy-4-methoxyphenyl)propyl)-L-alpha-aspartyl-L-phenylalanine 2-methyl ester, Advantame, Advantame (free acid), A1CD7, (3S)-3-[3-(3-hydroxy-4-methoxyphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid, UNII-M501L2WP44, L-Phenylalanine, N-[3-(3-hydroxy-4-methoxyphenyl)propyl]-L-a-aspartyl-, 2-methyl ester, hydrate (1:1); L-Phenylalanine, N-[3-(3-hydroxy-4-methoxyphenyl)propyl]-L-a-aspartyl-, 2-methyl ester, monohydrate (9CI); Advantame, SCHEMBL145845, orb1702620, SCHEMBL29358396, AKOS040746504, (S)-3-((3-(3-hydroxy-4-methoxyphenyl)propyl)amino)-4-(((S)-1-methoxy-1-oxo-3-phenylpropan-2-yl)amino)-4-oxobutanoic acid, DA-70612, HY-122351, CS-0084159, Q16886625, L-Phenylalanine, N-[3-(3-hydroxy-4-Methoxyphenyl)propyl]-L-a-aspartyl-, 2-Methyl ester, Methyl N-[3-(3-hydroxy-4-methoxyphenyl)propyl]-L-alpha-aspartyl-L-phenylalaninate, L-PHENYLALANINE, N-(3-(3-HYDROXY-4-METHOXYPHENYL)PROPYL)-L-.ALPHA.-ASPARTYL-, 2-METHYL ESTER, PHENYLALANINE, N-(3-(3-HYDROXY-4-METHOXYPHENYL)PROPYL)-.ALPHA.-ASPARTYL-, 2-METHYL ESTER
Theoretical properties:
molecular_formula: C24H30N2O7
molecular_weight: 458.5 g/mol
exact_mass: 458.20530130 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 14
heavy_atom_count: 33
topological_polar_surface_area: 134 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Advantame is a non-caloric artificial sweetener and aspartame analog by Ajinomoto. By mass, it is about 20,000 times sweeter than sucrose and about 110 times sweeter than aspartame. It has no notable off-flavors when compared to sucrose and tastes sweet a bit longer than aspartame and is chemically more stable. It can be blended with many other natural and artificial sweeteners.
Advantame can be used as a table top sweetener and in certain bubblegums, flavored drinks, milk products, jams and confectionery among other things.
In 2013, it was approved for use in foods within EU with the E number E969. In 2014, FDA approved advantame as a non-nutritive sweetener and flavor enhancer within United States in foods generally, except meat and poultry.
SMILES: O=C(OCCC(C)C)/C=C/c1ccc(OC)cc1
InChIKey: UBNYRXMKIIGMKK-RMKNXTFCSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: AMILOXATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
SMILES: O=[N+]([O-])c1ccc(/C=C(/C=C(/C=C(/C=C/2\CO[C@H](C2)c3oc(OC)c(C)c(c3C)=O)\C)\C)\C)cc1
InChIKey: IZICQJAGBLBAMJ-QDYRYYKCSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A polyketide that is deoxyspectinabilin in which the tetramethyldeca-tetraen-1-yl chain attached to the 4-pyranone moiety has undergone oxidation at position 1 and at the methyl group at position 3 to afford the corresponding tetrahydrofuranyl moiety. Produced by <em>Streptomyces spectabilis</em>, it exhibits antiviral and antimalarial activity.
chembl: SPECTINABILIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Vicianose
SMILES: O1C(O)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO[C@@H]2OC[C@H](O)[C@@H]([C@H]2O)O)O
InChIKey: QYNRIDLOTGRNML-ULAALWPKSA-N
Synonyms: Vicianose, 14116-69-9, CHEBI:16177, DTXSID40331421, O-alpha-L-Arabinopyranosyl-(1-6)-D-glucopyranose, alpha-L-arabinopyranosyl-(1->-6)-beta-D-glucopyranose, RefChem:194204, GlyTouCan:G42865BX, DTXCID90282515, G42865BX, D-Glucose, 6-o-alpha-L-arabinopyranosyl-, UC25IYC1RX, 6-O-alpha-L-arabinopyranosyl-D-glucopyranose, C01625, SCHEMBL207105, Q18358922, O-alpha-L-Arabinopyranosyl-(1-6)-beta-D-glucopyranose
Theoretical properties:
molecular_formula: C11H20O10
molecular_weight: 312.27 g/mol
exact_mass: 312.10564683 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 3
heavy_atom_count: 21
topological_polar_surface_area: 169 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Vicianose is a glycosylglucose.
wikipedia: Vicianose is a disaccharide.
Vicianin is a cyanogenic glycoside containing vicianose. The enzyme vicianin beta-glucosidase uses (R)-vicianin and water to produce mandelonitrile and vicianose.
The fruits of Viburnum dentatum appear blue. One of the major pigments is cyanidin 3-vicianoside, but the total mixture is very complex.
Compound: 3-Octanone
SMILES: O=C(CCCCC)CC
InChIKey: RHLVCLIPMVJYKS-UHFFFAOYSA-N
Synonyms: 3-Octanone, Octan-3-one, 106-68-3, Ethyl pentyl ketone, Ethyl n-pentyl ketone, Ethyl n-amyl ketone, 3-Oxooctane, FEMA No. 2803, DTXSID3041954, NSC-60161, DTXCID1021954, CHEBI:80946, 79173B4107, RefChem:25868, 203-423-0, Amyl ethyl ketone, Ethyl n-amylketone, EAK, NSC 60161, MFCD00009515, 2-Heptanone, methyl-, 3-Octanone (natural), HSDB 5371, EINECS 203-423-0, UN2271, BRN 1700021, methylheptanone, AI3-36116, CCRIS 8808, 1-ethyl hexanal, 3-octanon, octane-3-one, octan-6-one, UNII-79173B4107, 3-OCTANONE [MI], OCTANONE, 3-, 3-Octanone, >=98%, SCHEMBL5593, 3-OCTANONE [FHFI], 3-OCTANONE [HSDB], Ethyl amyl ketone [UN2271] [Flammable liquid], SCHEMBL128203, SCHEMBL128613, SCHEMBL1551782, SCHEMBL6468724, SCHEMBL8962351, WLN: 5V2, 3-Octanone, analytical standard, 3-Octanone, >=98%, FG, CHEMBL2269087, SCHEMBL11763993, FEMA 2803, AAA10668, NSC60161, Tox21_301208, BBL011431, LMFA12000055, MSK014034, SBB060388, STL146538, AKOS005720776, EBC-627173, MSK014034-100B, MSK014034-1000B, NCGC00248338-01, NCGC00255105-01, CAS-106-68-3, VS-02948, 3-Octanone Solution in Acetone, 100ug/mL, 3-Octanone, natural (US), >=97%, FG, 3-Octanone Solution in Acetone, 1000ug/mL, NS00011968, O0122, ST51046578, C17145, EN300-396111, Ethyl amyl ketone [UN2271]  [Flammable liquid], Q18349104, 106-68-3(3-octanone); 541-85-5(5-methyl-3-heptanone)
Theoretical properties:
molecular_formula: C8H16O
molecular_weight: 128.21 g/mol
exact_mass: 128.120115130 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 5
heavy_atom_count: 9
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
odor: Mild fruity odor
boiling_point: 332.6 to 334.4 °F at 760 mmHg (USCG, 1999)
melting_point: -23.00 °C. @ 760.00 mm Hg
density: 0.822 (USCG, 1999) - Less dense than water; will float
solubility: Slightly miscible (USCG, 1999)
flash_point: 115 °F (USCG, 1999)
vapor_pressure: 2.0 [mmHg]
Descriptions:
pubchem: 3-octanone is a dialkyl ketone that is octane in which the two methylene protons at position 3 have been replaced by an oxo group. It has a role as an antifeedant, an insect attractant, a toxin, a biomarker, a plant metabolite, a fungal metabolite and a human urinary metabolite. It derives from a hydride of an octane.
chebi: A dialkyl ketone that is octane in which the two methylene protons at position 3 have been replaced by an oxo group.
chembl: 3-OCTANONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 3-Octanone is an organic compound with the formula C5H11C(O)C2H5.  A colorless fragrant liquid, it is classified as a ketone.  It is one of three octanones, the others being 2-octanone and 4-octanone.
Compound: Viridin
SMILES: O=C1c2c(ccc3c2CCC3=O)[C@]4([C@H](O)[C@H](OC)C(c5c4c1oc5)=O)C
InChIKey: YEIGUXGHHKAURB-VAMGGRTRSA-N
Synonyms: Viridin, 3306-52-3, X5KJO207MO, DTXSID00889372, (1R,17S,18S)-18-hydroxy-17-methoxy-1-methyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),3,5(9),12(19),14-pentaene-6,11,16-trione, 18-Norandrosta-5,8,11,13-tetraeno(6,5,4-bc)furan-3,7,17-trione, 1-hydroxy-2-methoxy-, (1beta,2beta)-, (1R,17S,18S)-18-hydroxy-17-methoxy-1-methyl-13-oxapentacyclo(10.6.1.02,10.05,9.015,19)nonadeca-2(10),3,5(9),12(19),14-pentaene-6,11,16-trione, RefChem:437591, DTXCID501028634, (1S-(1 alpha,2 alpha,11b alpha))-1,7,8,11b-tetrahydro-1-hydroxy-2-methoxy-11b-methylcyclo penta(7,8)phenanthro(10,1-bc)furan-3,6,9(2H)-trione, 221-987-6, 18-Norandrosta-5,8,11,13-tetraeno[6,5,4-bc]furan-3,7,17-trione, 1-hydroxy-2-methoxy-, (1.beta.,2.beta.)-, UNII-X5KJO207MO, EINECS 221-987-6, (1S-(1alpha,2alpha,11balpha))-1,7,8,11b-Tetrahydro-1-hydroxy-2-methoxy-11b-methylcyclopenta(7,8)phenanthro(10,1-bc)furan-3,6,9(2H)-trione, [1S-(1alpha,2alpha,11balpha)]-1,7,8,11b-tetrahydro-1-hydroxy-2-methoxy-11b-methylcyclopenta[7,8]phenanthro[10,1-bc]furan-3,6,9(2H)-trione, VIRIDIN [MI], SCHEMBL150041, orb1981990, CHEMBL2158159, CHEBI:216416, YEIGUXGHHKAURB-VAMGGRTRSA-N, HY-N10189, DA-59732, CS-0372085, Q21099545, (1S,2S,11bR)-1-hydroxy-2-methoxy-11b-methyl-1,7,8,11b-tetrahydrocyclopenta[7,8]phenanthro[10,1-bc]furan-3,6,9(2H)-trione, 1.BETA.-HYDROXY-2.BETA.-METHOXY-18-NORANDROSTA-5,8,11,13-TETRAENO(6,5,4-BC)FURAN-3,7,17-TRIONE, Cyclopenta(7,8)phenanthro(10,1-bc)furan-3,6,9(2H)-trione, 1,7,8,11b-tetrahydro-1-hydroxy-2-methoxy-11b-methyl-, (1S,2R,11bS)-
Theoretical properties:
molecular_formula: C20H16O6
molecular_weight: 352.3 g/mol
exact_mass: 352.09468823 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 1
heavy_atom_count: 26
topological_polar_surface_area: 93.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Viridin is a member of phenanthrenes.
chembl: VIRIDIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Viridin is an antifungal metabolite of Gliocladium virens that was first reported in 1945. Belonging to a class of molecules known as furanosteroids, it has a characteristic highly strained electrophilic furan ring fused between C-4 and C-6 of the steroid framework. Members of this family, including wortmannin, are known to be potent, irreversible covalent inhibitors of phosphoinositide 3-kinases (PI3Ks).
Compound: 2-Methylphenethylamine
SMILES: NCCc1c(cccc1)C
InChIKey: OWOUKRYOZIZVFK-UHFFFAOYSA-N
Synonyms: 2-Methylphenethylamine, 55755-16-3, 2-(2-methylphenyl)ethanamine, B2VHM2W3X9, DTXSID60366371, RefChem:88365, DTXCID70317410, 2-(o-Tolyl)ethanamine, 2-(2-Methylphenyl)Ethan-1-Amine, benzeneethanamine, 2-methyl-, 2-(o-tolyl)ethylamine, 2-Methylbenzeneethanamine, 2-methyl-benzeneethanamine, 2-(2-methylphenyl)ethylamine, MFCD01310827, (2-o-Tolylethyl)amine, UNII-B2VHM2W3X9, CHEMBL451372, (+)-tolylethylamine, 2-o-tolyl-ethylamine, o-methylphenylethylamine, 2-methyl-phenethylamine, Oprea1_073359, Oprea1_713365, SCHEMBL143303, SCHEMBL577388, SCHEMBL5236129, SCHEMBL27836565, SCHEMBL31347241, [2-(2-methylphenyl)ethyl]amine, OWOUKRYOZIZVFK-UHFFFAOYSA-N, HMS1719A19, 1-Amino-2-(2-methylphenyl)ethane, 2-methylphenethylamine, AldrichCPR, BDBM50262757, GEO-02896, SBB010061, AKOS000200341, AS-57818, DB-021391, ST50532781, EN300-11574, C78305, Q18345111
Theoretical properties:
molecular_formula: C9H13N
molecular_weight: 135.21 g/mol
exact_mass: 135.104799419 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 10
topological_polar_surface_area: 26 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: 2-Methylphenethylamine (2MPEA) is an organic compound with the chemical formula of C9H13N. 2MPEA is a human trace amine associated receptor 1 (TAAR1) agonist, a property which it shares with its monomethylated phenethylamine isomers, such as amphetamine (α-methylphenethylamine), β-methylphenethylamine, and N-methylphenethylamine (a trace amine).
Very little data, even on toxicity, is available about its effects on humans other than that it activates the human TAAR1 receptor.