JAZL/ChemGist-CHON huggingface dataset:
Compound: Nonahydroxytriphenic acid
SMILES: O=C(O)c1c(c(O)c(O)c(c1-c2c(O)c(O)c(O)cc2C(=O)O)O)-c3c(O)c(O)c(O)cc3C(=O)O
InChIKey: KLKCDGZVVKFBQP-UHFFFAOYSA-N
Synonyms: Nonahydroxytriphenic acid, DTXSID601030303
Theoretical properties:
molecular_formula: C21H14O15
molecular_weight: 506.3 g/mol
exact_mass: 506.03326974 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 12
hydrogen_bond_acceptor_count: 15
rotatable_bond_count: 5
heavy_atom_count: 36
topological_polar_surface_area: 294 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Nonahydroxytriphenic acid is a moiety found in some ellagitannins such as roburin A, B,C and D, castalagin or grandinin.
Compound: 5-Methylethylone
SMILES: O=C(c1cc(c2OCOc2c1)C)C(NCC)C
InChIKey: YCLKQJDSTUZDKJ-UHFFFAOYSA-N
Synonyms: 5-Methylethylone, 5-Methyl-betaK-mdea, 3U77H8TN7N, UNII-3U77H8TN7N, 5-METHYL-.BETA.K-MDEA, 1-Propanone, 2-(ethylamino)-1-(7-methyl-1,3-benzodioxol-5-yl)-, 2-(ETHYLAMINO)-1-(7-METHYL-1,3-BENZODIOXOL-5-YL)-1-PROPANONE, RefChem:103188, 1364933-82-3, DTXSID701031461, PD047316, NS00017416, Q27258036
Theoretical properties:
molecular_formula: C13H17NO3
molecular_weight: 235.28 g/mol
exact_mass: 235.12084340 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 17
topological_polar_surface_area: 47.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 5-Methylethylone (5-methyl-βk-MDEA, 5ME) is an empathogen, stimulant and psychedelic drug of the amphetamine, phenethylamine, and cathinone chemical classes.  It is structurally related to ethylone, a novel designer drug. Relatively little data exists about the pharmacological properties, metabolism, and toxicity of 5-methylethylone, though it has been sold as a designer drug.
SMILES: O=C(OCc1ccccc1)/C=C/c2ccccc2
InChIKey: NGHOLYJTSCBCGC-VAWYXSNFSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: The cinnamate ester derived from cinnamic acid and benzyl alcohol. Occuring in Balsam of Peru and Tolu balsam, in Sumatra and Penang benzoin, and as the main constituent of copaiba balsam, it is used in heavy oriental perfumes, as a fixative and as a flavouring agent.
chembl: BENZYL CINNAMATE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C(OC)/C(=C/OC)/[C@@H]([C@@H](OC)/C=C/c1ccccc1)C
InChIKey: COBDENJOXQSLKO-NKAAJRRHSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 2c-E-Nbome
SMILES: O(c1c(cc(OC)c(c1)CC)CCNCc2c(OC)cccc2)C
InChIKey: PXDVGFGXPVCNAB-UHFFFAOYSA-N
Synonyms: 2c-E-Nbome, 1354632-14-6, 2-(2,5-Dimethoxy-4-ethylphenyl)-N-(2-methoxybenzyl)ethanamine, 02HX6G35T3, DTXSID901014188, Benzeneethanamine, 4-ethyl-2,5-dimethoxy-N-((2-methoxyphenyl)methyl)-, RefChem:1070625, DTXCID901436732, 4-Ethyl-2,5-dimethoxy-N-((2-methoxyphenyl)methyl)benzeneethanamine, 25E-Nbome, UNII-02HX6G35T3, 2-(4-ethyl-2,5-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine, SCHEMBL19171134, SCHEMBL29633069, SCHEMBL29633140, EEC63214, PD047109, NS00017235, Q16154823, 2-(4-Ethyl-2,5-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethan-1-amine, 2-(4-Ethyl-2,5-dimethoxyphenyl)-N-[(2-methoxybenzyl)]ethylamine hydrochloride
Theoretical properties:
molecular_formula: C20H27NO3
molecular_weight: 329.4 g/mol
exact_mass: 329.19909372 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 9
heavy_atom_count: 24
topological_polar_surface_area: 39.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 25I-NBOMe, also known as 2C-I-NBOMe, Cimbi-5, and shortened to "25I", is a psychedelic drug of the phenethylamine, 2C, and NBOMe (25-NB) families. Since 2010, it has circulated in the recreational drug scene, often misrepresented as LSD. It is the most well-known member of the 25-NB family and the earliest member to be encountered as a novel recreational drug.
Street and media nicknames for this drug include "N-Bomb", "Solaris", "Smiles", and "Wizard", although the drug is frequently fraudulently sold as LSD.
Due to its physical effects and risk of overdose, there have been multiple deaths attributed to the drug. Its long-term toxicity is unknown due to lack of existing research.
25I-NBOMe was first described in 2000. It was first encountered as a novel recreational drug in 2010, and by 2012, NBOMes like 25I-NBOMe had surpassed other major psychedelics like LSD and psilocybin-containing mushrooms in popularity, at least for a time. 25I-NBOMe became a controlled substance in the United States in 2013.
Compound: 25p-Nbome
SMILES: O(c1c(cc(OC)c(c1)CCC)CCNCc2c(OC)cccc2)C
InChIKey: QHEBYIJRKGDFGH-UHFFFAOYSA-N
Synonyms: 25p-Nbome, 2c-p-Nbome, Nbome-2c-p, 2-(4-Propyl-2,5-dimethoxyphenyl)-N-(2-methoxybenzyl)ethanamine, 1391489-07-8, 71505RK15Z, UNII-71505RK15Z, 2-(2,5-dimethoxy-4-propylphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine, Benzeneethanamine, 2,5-dimethoxy-N-((2-methoxyphenyl)methyl)-4-propyl-, SCHEMBL19171129, SCHEMBL29633048, SCHEMBL29633106, DTXSID801014185, PD044655, NS00018238, Q16154838, 2-(2,5-Dimethoxy-4-propylphenyl)-N-[(2-methoxyphenyl)methyl]ethan-1-amine
Theoretical properties:
molecular_formula: C21H29NO3
molecular_weight: 343.5 g/mol
exact_mass: 343.21474379 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 10
heavy_atom_count: 25
topological_polar_surface_area: 39.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 25P-NBOMe (2C-P-NBOMe, NBOMe-2C-P) is a derivative of the phenethylamine 2C-P. It acts in a similar manner to related compounds such as 25I-NBOMe, which are potent agonists at the 5-HT2A receptor. 25P-NBOMe has been sold as a drug and produces similar effects in humans to related compounds such as 25I-NBOMe and 25C-NBOMe.
Compound: apicidin
SMILES: O=C1N2[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(N[C@H]1[C@H](CC)C)=O)Cc3c4c(cccc4)n(c3)OC)CCCCCC(=O)CC)CCCC2
InChIKey: JWOGUUIOCYMBPV-GMFLJSBRSA-N
Synonyms: apicidin, 183506-66-3, DTXSID40274182, (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone, ND0S9TY2E8, (3S,6S,9S,12R)-3-((2S)-butan-2-yl)-6-((1-methoxyindol-3-yl)methyl)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo(10.4.0)hexadecane-2,5,8,11-tetrone, RefChem:558398, DTXCID10820635, 635-755-0, cyclo(N-O-methyl-tryptophyl-isoleucyl-pipecolinyl-2-amino-8-oxodecanoyl), OSI-2040, CHEMBL430060, Apicidin _120249, SCHEMBL147997, ChEMBL_275631, GTPL7495, orb1945054, SCHEMBL29387876, CHEBI:182436, JWOGUUIOCYMBPV-GMFLJSBRSA-N, GLXC-05762, BDBM50238632, NCGC00165733-01, NCGC00165733-02, NCGC00165733-10, NCGC00165733-12, Q16829635, (3S,6S,9S,15aR)-9-[(2S)-Butan-2-yl]-6-[(1-methoxy-1H-indol-3-yl)methyl]-3-(6-oxooctyl)octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone, (6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H-indol-3-ylmethyl)-12-(6-oxo-octyl)-decahydro-4a,7,10,13-tetraaza-benzocyclododecene-5,8,11,14-tetraone, NCGC00165733-02!(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
Theoretical properties:
molecular_formula: C34H49N5O6
molecular_weight: 623.8 g/mol
exact_mass: 623.36828430 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 12
heavy_atom_count: 45
topological_polar_surface_area: 139 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: (3S,6S,9S,12R)-3-[(2S)-Butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is an oligopeptide.
chembl: APICIDIN is a protein listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Apicidin is a fungal metabolite, as well as a histone deacetylase inhibitor.
Compound: 1-Octen-3-yl acetate
SMILES: O=C(OC(C=C)CCCCC)C
InChIKey: DOJDQRFOTHOBEK-UHFFFAOYSA-N
Synonyms: 1-Octen-3-yl acetate, Oct-1-en-3-yl acetate, 2442-10-6, 1-OCTEN-3-OL, ACETATE, 1-Pentylallyl acetate, 3-Acetoxy-1-octene, 1-Octen-3-ol, 3-acetate, FEMA No. 3582, 2PZ32LCA02, DTXSID9051903, RefChem:76781, DTXCID4030465, 219-474-7, Amyl vinyl carbinol acetate, Octenyl acetate, 3-Acetoxyoctene, Amyl vinyl carbinyl acetate, Amyl crotonyl acetate, Pentyl crotonyl acetate, 2242-10-6, MFCD00036568, Pentyl vinyl carbinol acetate, 1-Octenyl-3-acetate, acetic acid oct-1-en-3-yl ester, 1-Octen-3-yl-acetate, 3-Acetoxy octene, 4,10:5,9-Dicyclo-9,10-secoandrost-1-en-3-one,17-(acetyloxy)-, (4a,5R,10a,17b)- (9CI), 1-vinylhexyl acetate, 1-Octen-3-ylacetate, EINECS 219-474-7, Octen-3-yl acetate, BRN 1722392, AI3-34394, UNII-2PZ32LCA02, SCHEMBL111270, orb3027165, SCHEMBL8901201, 1-OCTENE-3-OL ACETATE, CHEBI:180237, MSK157141, 1-OCTEN-3-YL ACETATE [FCC], AKOS015843186, 1-OCTEN-3-YL ACETATE [FHFI], BS-16234, SY015801, DB-312271, CS-0152332, NS00011980, O0559, 1-Octen-3-yl acetate, >=97%, FCC, FG, D71009, 4-02-00-00192 (Beilstein Handbook Reference), Q15927659
Theoretical properties:
molecular_formula: C10H18O2
molecular_weight: 170.25 g/mol
exact_mass: 170.130679813 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 7
heavy_atom_count: 12
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 189.00 to 190.00 °C. @ 760.00 mm Hg
density: 0.870-0.876
solubility: Insoluble in water, propylene glycol; soluble in most fixed oils
Descriptions:
pubchem: 1-Octen-3-yl acetate is a carboxylic ester.
wikipedia: 1-Octen-3-yl acetate is a chemical compound with molecular formula C10H18O2.  It is an ester of acetic acid and oct-1-en-3-ol.  It exists as two enantiomers and can be obtained as a racemic mixture.  It is a component of lavender oil.
Compound: Lavandulyl acetate
SMILES: O=C(OCC(C(=C)C)CC=C(C)C)C
InChIKey: HYNGAVZPWWXQIU-UHFFFAOYSA-N
Synonyms: Lavandulyl acetate, 25905-14-0, (+/-)-Lavandulyl acetate, (R)-Lavandulyl acetate, acetic acid lavandulyl ester, 5-METHYL-2-(PROP-1-EN-2-YL)HEX-4-EN-1-YL ACETATE, MFCD16652611, (5-methyl-2-prop-1-en-2-ylhex-4-enyl) acetate, 4-HEXEN-1-OL, 5-METHYL-2-(1-METHYLETHENYL)-, ACETATE, 4-Hexen-1-ol, 5-methyl-2-(1-methylethenyl)-, 1-acetate, OU6ZF37MOM, (+/-)-Lavandulol acetate, 2-Isopropenyl-5-methylhex-4-enyl acetate, 2-Isopropenyl-5-methyl-4-hexen-1-yl acetate, 3-Acetoxymethyl-2,6-dimethyl-1,5-heptadiene, 4-Hexen-1-ol, 5-methyl-2-(1-methylethenyl)-, acetate, (2R)-, ( inverted exclamation markA)-Lavandulyl acetate, 5-Methyl-2-(1-propen-2-yl)-4-hexen-1-yl Acetate, (+/-)-2-Isopropenyl-5-methyl-4-hexen-1-yl acetate, 4-Hexen-1-ol, 5-methyl-2-(1-methylethenyl)-, acetate, (R)-, 4-Hexen-1-ol, 2-isopropenyl-5-methyl-, acetate, 5-Methyl-2-(1-methylethenyl)-4-hexen-1-ol acetate, (-)-(R)-Lavandulyl acetate, EINECS 244-026-2, UNII-OU6ZF37MOM, (+-)-Lavandulol acetate, (+-)-Lavandulyl acetate, 4-hexen-1-ol, 5-methyl-2-[1-methylethenyl]-, acetate, (R)-, lavandulyl acatate, (R)-2-Isopropenyl-5-methylhex-4-enyl acetate, lavandulol, acetate, EINECS 247-327-7, (??)-Lavandulyl Acetate, (2-isopropenyl-5-methyl-hex-4-enyl) acetate, (+/-)-lavandulol, acetate, SCHEMBL132576, ACETICACIDLAVANDULYLESTER, orb1679987, orb3139230, DTXSID30904865, (R)-Lavandulyl acetate; (-)-Lavandulyl acetate; (-)-(R)-Lavandulyl acetate;, AKOS032957243, LAVANDULYL ACETATE, (+/-)-, HY-117419A, FL161233, SY319471, DB-253441, CS-0253678, NS00012786, E80382, ( inverted exclamation mark_)-Lavandulyl Acetate, Q16948466, 5-Methyl-2-(1-methylethenyl)-4-hexen-1-ol 1-acetate
Theoretical properties:
molecular_formula: C12H20O2
molecular_weight: 196.29 g/mol
exact_mass: 196.146329876 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 6
heavy_atom_count: 14
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Lavandulyl acetate is the acetate ester of lavandulol. It is a component of lavender oil.
SMILES: O1[C@@H](Oc2ccc(/C=C/c3cc(O)cc(c3)O)cc2)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O
InChIKey: RUOKEYJFAJITAG-CUYWLFDKSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: GOB C is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C(O)\C(\O)=C/C=C\C=O
InChIKey: KGLCZTRXNNGESL-REDYYMJGSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A 2-hydroxy-6-oxohexa-2,4-dienoic acid having (2<i>E</i>,4<i>Z</i>)-configuration.
Compound: 2-oxopent-4-enoic acid
SMILES: O=C(O)C(=O)CC=C
InChIKey: NOXRYJAWRSNUJD-UHFFFAOYSA-N
Synonyms: 2-oxopent-4-enoic acid, 2-keto-4-pentenoic acid, 20406-62-6, 4-Pentenoic acid, 2-oxo-, 2-oxo-4-pentenoic acid, 2-Oxopentenoic acid, WW9JA557NY, CHEBI:37318, DTXSID20174358, RefChem:910179, DTXCID6096849, 4-Pentenoic acid,2-oxo, VINYLPYRUVIC ACID, UNII-WW9JA557NY, 2-OXOPENTA-4-ENOIC, SCHEMBL562764, SCHEMBL6838931, NOXRYJAWRSNUJD-UHFFFAOYSA-N, AKOS006376660, Q17071915
Theoretical properties:
molecular_formula: C5H6O3
molecular_weight: 114.10 g/mol
exact_mass: 114.031694049 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 8
topological_polar_surface_area: 54.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2-oxopent-4-enoic acid is a 2-oxo monocarboxylic acid. It is functionally related to a pent-4-enoic acid. It is a conjugate acid of a 2-oxopent-4-enoate. It is a tautomer of a 2-hydroxypenta-2,4-dienoic acid.
wikipedia: 2-Oxopent-4-enoic acid (2-oxopent-4-enoate) is formed by the dehydration of 4-hydroxy-2-oxopentanoate by 2-oxopent-4-enoate hydratase or by the hydrolysis of 2-hydroxymuconate semialdehyde by 2-hydroxymuconate-semialdehyde hydrolase.
Compound: 4-Hydroxy-2-oxopentanoic acid
SMILES: O=C(O)C(=O)CC(O)C
InChIKey: HFKQINMYQUXOCH-UHFFFAOYSA-N
Synonyms: 4-Hydroxy-2-oxopentanoic acid, 3318-73-8, 4-Hydroxy-2-oxovalerate, Q7M6F8F7B9, CHEBI:17655, RefChem:912545, 4-hydroxy-2-oxovaleric acid, starbld0005420, UNII-Q7M6F8F7B9, SCHEMBL109971, Pentanoic acid, 4-hydroxy-2-oxo-, VALERIC ACID, 4-HYDROXY-2-OXO-, 4-Hydroxy-2-oxovaleric Acid Potassium Salt, C03589, Q17119410
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: 3
heavy_atom_count: 9
topological_polar_surface_area: 74.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 4-hydroxy-2-oxopentanoic acid is a 2-oxo monocarboxylic acid and a 4-hydroxy monocarboxylic acid. It has a role as an Escherichia coli metabolite. It is functionally related to a valeric acid. It is a conjugate acid of a 4-hydroxy-2-oxopentanoate.
wikipedia: 4-Hydroxy-2-oxopentanoaic acid, also known as 4-hydroxy-2-oxovalerate, is formed by the decarboxylation of 4-oxalocrotonate by 4-oxalocrotonate decarboxylase, is degraded by 4-hydroxy-2-oxovalerate aldolase, forming acetaldehyde and pyruvate and is reversibly dehydrated by 2-oxopent-4-enoate hydratase to 2-oxopent-4-enoate.
Compound: 4,7-dihydroisoindole
SMILES: [nH]1cc2CC=CCc2c1
InChIKey: DTLYTLITBQNWIL-UHFFFAOYSA-N
Synonyms: 4,7-dihydroisoindole, 51649-34-4, 4,7-Dihydro-2H-isoindole, 2H-Isoindole, 4,7-dihydro-, AQE73KM486, SCHEMBL15209531, DTXSID801031464, AKOS006375702
Theoretical properties:
molecular_formula: C8H9N
molecular_weight: 119.16 g/mol
exact_mass: 119.073499291 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 9
topological_polar_surface_area: 15.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 4,7-Dihydroisoindole in heterocyclic chemistry is a reduced form of isoindole. 4,7-Dihydroisoindole is a useful building block for extended porphyrins which are relevant as materials for optical applications.
Compound: Clitocine
SMILES: O=[N+]([O-])c1c(ncnc1N)N[C@@H]2O[C@H](CO)[C@H]([C@H]2O)O
InChIKey: OHEMBWZZEKCBAS-UUOKFMHZSA-N
Synonyms: Clitocine, 105798-74-1, (2R,3R,4S,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)oxolane-3,4-diol, 9Z4QXQ98QW, 6-Amino-5-nitro-4-(ribofuranosylamino)pyrimidine, DTXSID30909739, (2R,3R,4S,5R)-2-((6-amino-5-nitropyrimidin-4-yl)amino)-5-(hydroxymethyl)oxolane-3,4-diol, RefChem:918827, DTXCID001338799, 2-((6-amino-5-nitropyrimidin-4-yl)amino)-5-(hydroxymethyl)oxolane-3,4-diol, CHEMBL304179, N-(6-Amino-5-nitro-4-pyrimidinyl)-beta-D-ribofuranosylamine, beta-D-Ribofuranosylamine, N-(6-amino-5-nitro-4-pyrimidinyl)-, starbld0000883, UNII-9Z4QXQ98QW, SCHEMBL182039, orb1697760, CHEBI:178144, BDBM50100587, AKOS040751216, MS-24099, PD157030, DB-222748, HY-118341, CS-0065721, F82267, Q16949273, 6-amino-5-nitro-4-(beta-d-ribo-furanosylamino) pyrimidine, N-(6-amino-5-nitropyrimidin-4-yl)-beta-D-ribofuranosylamine, 2-(6-Amino-5-nitro-pyrimidin-4-ylamino)-5-hydroxymethyl-tetrahydro-furan-3,4-diol, (2R,3R,4S,5R)-2-(6-Amino-5-nitro-pyrimidin-4-ylamino)-5-hydroxymethyl-tetrahydro-furan-3,4-diol
Theoretical properties:
molecular_formula: C9H13N5O6
molecular_weight: 287.23 g/mol
exact_mass: 287.08658315 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 3
heavy_atom_count: 20
topological_polar_surface_area: 180 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Clitocine is a N-glycosyl compound.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Clitocine is a mushroom nucleoside isolate with anticancer activity in vitro.
Compound: Digitalose
SMILES: O=C[C@H](O)[C@@H](OC)[C@@H](O)[C@H](O)C
InChIKey: MPQBLCRFUYGBHE-JRTVQGFMSA-N
Synonyms: Digitalose, Digitalose, D-, 3-Methyl-D-fucose, 523-74-0, D-Galactose, 6-deoxy-3-O-methyl-, 6-Deoxy-3-O-methylgalactose, Galactose, 6-deoxy-3-O-methyl-, 6U8DD4P360, CHEBI:10368, 4481-08-7, RefChem:913906, GlyTouCan:G80487UG, G80487UG, 6-deoxy-3-O-methyl-D-galactose, Digitalose [MI], D-Digitalose, UNII-6U8DD4P360, (2R,3S,4S,5R)-2,4,5-trihydroxy-3-methoxyhexanal, 3-O-Methyl-D-fucose, aldehydo-digitalose, SCHEMBL182612, DTXSID401305613, Q17119293
Theoretical properties:
molecular_formula: C7H14O5
molecular_weight: 178.18 g/mol
exact_mass: 178.08412354 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 5
heavy_atom_count: 12
topological_polar_surface_area: 87 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Digitalose is a deoxygalactose derivative.
wikipedia: Digitalose is a deoxy sugar that is a component of various cardiac glycosides including thevetin and emicymarin. It was first reported in 1892 as being obtained by the hydrolysis of Digtalinum verum. The chemical structure was first elucidated in 1943 by the German chemist Otto Schmidt. Chemically, it is a methyl ether of D-fucose.
SMILES: O=C(OC)[C@@H]1[C@@H](O)/C(=C\C(=O)CCCCCCCCCCCCCCCC)/N([C@H]1CCC)CCc2ccc(O)cc2
InChIKey: ULFKEEJTLUNSEY-CWJJWNJISA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: berkeleytrione
SMILES: O=C1[C@@]2(C(=C)[C@](C[C@@H]3[C@@]2(CC=C4[C@]3([C@H](O)CC(C4(C)C)=O)C)C)(C)C([C@@]1(O)C)=O)C(=O)OC
InChIKey: BNDPVNXDSQOTOY-OKCDOLPESA-N
Synonyms: berkeleytrione, CHEBI:69022, DTXSID301031469, methyl (1R,2S,9R,10S,11R,13R,15S)-9,15-dihydroxy-2,6,6,10,13,15-hexamethyl-17-methylidene-7,14,16-trioxotetracyclo[11.3.1.02,11.05,10]heptadec-4-ene-1-carboxylate, methyl (1R,2S,9R,10S,11R,13R,15S)-9,15-dihydroxy-2,6,6,10,13,15-hexamethyl-17-methylidene-7,14,16-trioxotetracyclo(11.3.1.02,11.05,10)heptadec-4-ene-1-carboxylate, RefChem:119084, DTXCID801516581, CHEMBL252716, SCHEMBL23361501, Q16840653, methyl (1R,6aS,7R,9S,11R,12aR,12bS)-1,9-dihydroxy-4,4,6a,9,11,12b-hexamethyl-13-methylidene-3,8,10-trioxo-1,3,4,6,6a,8,9,10,11,12,12a,12b-dodecahydro-7,11-methanocycloocta[a]naphthalene-7(2H)-carboxylate
Theoretical properties:
molecular_formula: C26H34O7
molecular_weight: 458.5 g/mol
exact_mass: 458.23045342 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 2
heavy_atom_count: 33
topological_polar_surface_area: 118 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Berkeleytrione is a tertiary alpha-hydroxy ketone, a methyl ester, a tertiary alcohol, a carbopolycyclic compound, a cyclic terpene ketone, a meroterpenoid and a beta-diketone. It has a role as a cysteine protease inhibitor and a Penicillium metabolite.
chembl: BERKELEYTRIONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Berkeleytrione is a bio-active fungal isolate from the Berkeley Pit.
Compound: 9-deacetoxyfumigaclavine C
SMILES: N1([C@H]2[C@@H](c3c4c(ccc3)[nH]c(c4C2)C(C=C)(C)C)C[C@H](C1)C)C
InChIKey: GXEMWNLJOIOIIM-DDUZABMNSA-N
Synonyms: 9-deacetoxyfumigaclavine C, CHEBI:65724, (8beta)-6,8-dimethyl-2-(2-methylbut-3-en-2-yl)ergoline, RefChem:107821, (6aR,9R,10aR)-7,9-dimethyl-5-(2-methylbut-3-en-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo(4,3-fg)quinoline, 1137244-08-6, CHEMBL561363, Q15964534
Theoretical properties:
molecular_formula: C21H28N2
molecular_weight: 308.5 g/mol
exact_mass: 308.225248902 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 23
topological_polar_surface_area: 19 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 9-deacetoxyfumigaclavine C is an ergot alkaloid that is ergoline substituted by a 2-methylbut-3-en-2-yl group at position 2 and methyl groups at positions 6 and 8 (the 8beta stereoisomer). It is isolated from an endophytic fungus, Aspergillus fumigatus, and exhibits potent cytotoxicity against human leukemia cells (K562). It has a role as an antineoplastic agent and an Aspergillus metabolite. It is functionally related to a fumigaclavine C. It derives from a hydride of an ergoline.
chebi: An  ergot alkaloid that is ergoline substituted by a 2-methylbut-3-en-2-yl group at position 2 and methyl groups at positions 6 and 8 (the 8β stereoisomer). It is isolated from an endophytic fungus, <em>Aspergillus fumigatus</em>, and exhibits potent cytotoxicity against human leukemia cells (K562).
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 9-Deacetoxyfumigaclavine C is an ergoline alkaloid.  It is a potent, selective, anticancer compound, with in vitro activity comparable to doxorubicin (IC50 = 3.1 μM against K562). 9-Deacetoxyfumigaclavine C is a compound made by a variety of fungi.