JAZL/ChemGist-CHON huggingface dataset:
Compound: 3-tert-butyl-7-(5-methylisoxazol-3-yl)-2-(1-methyl-1h-1,2,4-triazol-5-ylmethoxy)pyrazolo(1,5-d)(1,2,4)triazine
SMILES: o1nc(-c2nncc3n2nc(OCc4ncnn4C)c3C(C)(C)C)cc1C
InChIKey: QYSYOGCIDRANAR-UHFFFAOYSA-N
Synonyms: 3-tert-butyl-7-(5-methylisoxazol-3-yl)-2-(1-methyl-1h-1,2,4-triazol-5-ylmethoxy)pyrazolo(1,5-d)(1,2,4)triazine, RefChem:911636, MRK-016, 342652-67-9, MRK 016, 783331-24-8, MRK016, 3-[3-tert-butyl-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazin-7-yl]-5-methyl-1,2-oxazole, TXZ4DVJ9MF, CHEMBL363211, 3-(9-(tert-Butyl)-8-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)pyrazolo[1,5-d][1,2,4]triazin-2-yl)-5-methylisoxazole, 3-(1,1-Dimethylethyl)-7-(5-methyl-3-isoxazolyl)-2-[(1-methyl-1H-1,2,4-triazol-5-yl)methoxy]-pyrazolo[1,5-d][1,2,4]triazine, 3-(1,1-Dimethylethyl)-7-(5-methyl-3-isoxazolyl)-2-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)pyrazolo(1,5-d)(1,2,4)triazine, Pyrazolo(1,5-d)(1,2,4)triazine, 3-(1,1-dimethylethyl)-7-(5-methyl-3-isoxazolyl)-2-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-, UNII-TXZ4DVJ9MF, orb611735, GTPL4257, orb2893738, SCHEMBL2461269, DTXSID60426080, C17H20N8O2, GLXC-10070, EX-A7710, SNA65267, BDBM50156083, MFCD18086893, AKOS024457814, CS-5698, NCGC00370964-01, 5-({[3-tert-butyl-7-(5-methyl-1,2-oxazol-3-yl)pyrazolo[1,5-d][1,2,4]triazin-2-yl]oxy}methyl)-1-methyl-1H-1,2,4-triazole, DA-65666, MS-25900, HY-100370, F85401, BRD-K44022883-001-01-7, Q21099629, 3-(3-(tert-Butyl)-2-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)pyrazolo[1,5-d][1,2,4]triazin-7-yl)-5-methylisoxazole, 3-[3-tert-butyl-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazin-7-yl]-5-methyl-isoxazole, 3-t-butyl-7-(5-methylisoxazol-3-yl)-2-(1-methyl-1h-1,2,4-triazol-5-ylmethoxy)-pyrazolo[1,5-d]-[1,2,4]triazine, 3-tert-Butyl-7-(5-methyl-1,2-oxazol-3-yl)-2-[(1-methyl-1H-1,2,4-triazol-5-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazine, 3-tert-Butyl-7-(5-methyl-isoxazol-3-yl)-2-(2-methyl-2H-[1,2,4]triazol-3-ylmethoxy)-pyrazolo[1,5-d][1,2,4]triazine, 3-tert-butyl-7-(5-methylisoxazol-3-yl)-2-(1-methyl-1H-1,2,4-triazol-5-ylmethoxy)pyrazolo[1,5-d][1,2,4]-triazine
Theoretical properties:
molecular_formula: C17H20N8O2
molecular_weight: 368.4 g/mol
exact_mass: 368.17092191 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 5
heavy_atom_count: 27
topological_polar_surface_area: 109 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: MRK-016 is a selective α5 subunit-containing GABAA negative allosteric modulator, that has nootropic properties. It has been found to produce rapid, ketamine-like antidepressant effects in animal models of depression.
Compound: METHYL LACTATE
SMILES: O=C(OC)C(O)C
InChIKey: LPEKGGXMPWTOCB-UHFFFAOYSA-N
Synonyms: METHYL LACTATE, 547-64-8, Methyl 2-hydroxypropanoate, DL-Methyl lactate, Lactic acid, methyl ester, Methyl 2-hydroxypropionate, Propanoic acid, 2-hydroxy-, methyl ester, (+-)-Methyl lactate, Methyl alpha-hydroxypropionate, 2-Hydroxypropanoic acid methyl ester, (+-)-Methyl 2-hydroxypropanoate, (+-)-Methyl 2-hydroxypropionate, NSC 406248, DTXSID0027197, AI3-00584, H10S91526X, NSC-406248, METHYL LACTATE, DL-, DTXCID407197, CHEBI:83221, RefChem:157921, 208-930-0, 218-449-8, Methyl DL-lactate, Lactic Acid Methyl Ester, MFCD00066367, Lactic acid, methyl ester, (.+/-.)-, Propanoic acid, 2-hydroxy-, methyl ester, (.+/-.)-, methyl-lactate, HSDB 5687, EINECS 208-930-0, EINECS 218-449-8, UNII-H10S91526X, methyl RS-lactate, RS-methyl lactate, racemic methyl lactate, (+/-)-methyl lactate, METHYL LACTATE [MI], NCIOpen2_003771, SCHEMBL27382, Methyl 2-hydroxypropanoate #, SCHEMBL482543, SCHEMBL4288455, SCHEMBL4299907, SCHEMBL5664686, CHEMBL3183351, SCHEMBL16196001, (+/-)-Methyl-2-hydroxypropanoate, Tox21_200447, MSK1916-100A, NSC406248, STL280328, 2-Hydroxy-propanoic acid methyl ester, AKOS009156958, Methyl DL-lactate, >=97.0% (GC), NCGC00248621-01, NCGC00258001-01, 2155-30-8, CAS-547-64-8, LS-13001, (+/-)-METHYL 2-HYDROXYPROPANOATE, (+/-)-METHYL 2-HYDROXYPROPIONATE, L0004, NS00077405, EN300-181677, F81520, S-methyl lactate;(S)-methyl 2-hydroxypropanoate, Methyl lactate Solution in Acetonitrile, 100ug/mL, Propanoic acid, 2-hydroxy-, methyl ester, (R)-, doi:10.14272/LPEKGGXMPWTOCB-UHFFFAOYSA-N.1, doi:10.14272/LPEKGGXMPWTOCB-UHFFFAOYSA-N.2, Q11370589
Theoretical properties:
molecular_formula: C4H8O3
molecular_weight: 104.10 g/mol
exact_mass: 104.047344113 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 7
topological_polar_surface_area: 46.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless, transparent liquid
color: Colorless, transparent liquid
boiling_point: 144-145 °C
melting_point: Freezing Point: approximately -66 °C
density: 1.09 at 19 °C
solubility: Miscible in water with decomposition
flash_point: 51 °C (124 °F) - closed cup
vapor_pressure: 1.85 [mmHg]
Descriptions:
pubchem: Methyl 2-hydroxypropionate is a lactate ester resulting from the formal condensation of the carboxy group of 2-hydroxypropanoic acid with methanol. It has a role as a metabolite. It is a methyl ester and a lactate ester.
chebi: A lactate ester resulting from the formal condensation of the carboxy group of 2-hydroxypropanoic acid with methanol.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Methyl lactate, also known as lactic acid methyl ester, is the organic compound with the formula CH3CH(OH)CO2CH3. It is the methyl ester of lactic acid.  A colorless liquid, it is the simplest chiral ester.  Being naturally derived, it is readily available as a single enantiomer.
Compound: ma-chminaca
SMILES: O=C(N[C@H](C(=O)OC)C(C)C)c1nn(CC2CCCCC2)c3c1cccc3
InChIKey: CRGGXDSTBHQLKJ-SFHVURJKSA-N
Synonyms: ma-chminaca, 1971007-96-1, Mab-ab-chminaca, AMB-CHMINACA, OU56JJP891, Methyl (1-(cyclohexylmethyl)-1H-indazole-3-carbonyl)-L-valinate, Methyl (2S)-2-((1-(cyclohexylmethyl)indazole-3-carbonyl)amino)-3-methyl-butanoate, methyl (2S)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3-methyl-butanoate, RefChem:201545, UNII-OU56JJP891, AB-CHMINACAMetaboliteM2MethylEster, Methyl (2S)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3-methylbutanoate, AB-CHMINACA Metabolite M2 Methyl Ester, SCHEMBL30641101, DTXSID601344891, MFCD30718092, NS00101075, Q21098942, N-[[1-(Cyclohexylmethyl)-1H-indazol-3-yl]carbonyl]-L-valine methyl ester, methyl (2s)-2-{[1-(cyclohexylmethyl)-1h-indazole-3-carbonyl]amino}-3-methylbutanoate
Theoretical properties:
molecular_formula: C21H29N3O3
molecular_weight: 371.5 g/mol
exact_mass: 371.22089180 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 7
heavy_atom_count: 27
topological_polar_surface_area: 73.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: MA-CHMINACA may refer to:

ADB-CHMINACA, an analgesic medication
AMB-CHMICA
AMB-CHMINACA, a designer drug
Compound: Cyanin
SMILES: [o+]1c(c(O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)cc3c1cc(O)cc3O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)-c5cc(O)c(O)cc5
InChIKey: RDFLLVCQYHQOBU-ZOTFFYTFSA-O
Synonyms: Cyanin, Cyanidin 3,5-O-diglucoside, CHEBI:3978, DTXSID70331611, (2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, (2S,3R,4S,5S,6R)-2-(2-(3,4-dihydroxyphenyl)-7-hydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromenylium-5-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol, RefChem:1082375, DTXCID20282705, 20905-74-2, Cyanidin-3,5-di-O-glucoside, Cyanidin 3,5-diglucoside ion, Cyanidin 3,5-diglucoside cation, Cyanidin 3-O-glucoside-5-O-glucoside, Cyanidin-3,5-O-diglucoside, Cyanidin 3,5-di-O-glucoside, 2U0001Z916, cyanidin-3,5-diglucoside, UNII-2U0001Z916, Cyanidin 3,5-beta-D-o-diglucoside, Flavylium, 3,5-bis(beta-D-glucopyranosyloxy)-3',4',7-trihydroxy-, 1-Benzopyrylium, 2-(3,4-dihydroxyphenyl)-3,5-bis(beta-D-glucopyranosyloxy)-7-hydroxy-, 2-(3,4-Dihydroxyphenyl)-3,5-bis(beta-D-glucopyranosyloxy)-7-hydroxy-1-benzopyrylium, cyanidin-diglucoside, cyanidin di-O-glycoside, cyanidin-3,5-diglycoside, cyanidin 3,5-di-O-glycoside, SCHEMBL6138846, CHEMBL2425137, SCHEMBL29453487, 3,5-bis(beta-D-glucopyranosyloxy)-3',4',7-trihydroxyflavylium, cyanidin 3,5-O-beta-D-diglucoside, BDBM50005093, CYANIDIN 3,5-.BETA.-D-O-DIGLUCOSIDE, C08639, Q21099632, FLAVYLIUM, 3,5-BIS(.BETA.-D-GLUCOPYRANOSYLOXY)-3',4',7-TRIHYDROXY-, 1-BENZOPYRYLIUM, 2-(3,4-DIHYDROXYPHENYL)-3,5-BIS(.BETA.-D-GLUCOPYRANOSYLOXY)-7-HYDROXY-, 2-(3,4-DIHYDROXYPHENYL)-3,5-BIS(.BETA.-D-GLUCOPYRANOSYLOXY)-7-HYDROXY-1-BENZOPYRYLIUM, 2-(3,4-Dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-7-hydroxy-1-benzopyran-1-ium-5-yl beta-D-glucopyranoside, 2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-7-hydroxychromenylium-5-yl beta-D-glucopyranoside
Theoretical properties:
molecular_formula: C27H31O16+
molecular_weight: 611.5 g/mol
exact_mass: 611.16120990 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 11
hydrogen_bond_acceptor_count: 15
rotatable_bond_count: 7
heavy_atom_count: 43
topological_polar_surface_area: 260 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cyanin is an anthocyanin cation that is cyanidin(1+) carrying two beta-D-glucosyl residues at positions 3 and 5. It has a role as a plant metabolite. It is a beta-D-glucoside and an anthocyanin cation. It is functionally related to a cyanidin cation. It is a conjugate acid of a cyanin betaine.
chebi: An anthocyanin cation that is cyanidin(1+) carrying two β-<small>D</small>-glucosyl residues at positions 3 and 5.
chembl: CYANIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Cyanin may refer to:

Cyanine, a non-systematic name of a synthetic dye family belonging to the polymethine group.
Cyanin (anthocyanin) (Cyanidin-3,5-O-diglucoside), a diglucoside of the anthocyanidin cyanidin.
Compound: ADAMANTYL-THPINACA
SMILES: O=C(NC1C2CC3CC(C2)CC1C3)c4nn(CC5CCOCC5)c6c4cccc6
InChIKey: XFZLBNDGZVRJNJ-UHFFFAOYSA-N
Synonyms: ADAMANTYL-THPINACA, ATHPINACA isomer 2, 2365471-86-7, 2-Adamantyl-thpinaca, UNII-BMM64CHV7O, 7I4LAF1R3Y, SGT-194, N-(adamantan-2-yl)-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-indazole-3-carboxamide, 1-((Tetrahydro-2H-pyran-4-yl)methyl)-N-tricyclo(3.3.1.13,7)dec-2-yl-1H-indazole-3-carboxamide, 1H-Indazole-3-carboxamide, 1-((tetrahydro-2H-pyran-4-yl)methyl)-N-tricyclo(3.3.1.13,7)dec-2-yl-, ATHPINACA 2, UNII-7I4LAF1R3Y, SCHEMBL29989025, DTXSID001345491, AGC74248, NS00096968, Q25099411
Theoretical properties:
molecular_formula: C24H31N3O2
molecular_weight: 393.5 g/mol
exact_mass: 393.24162724 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 29
topological_polar_surface_area: 56.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Adamantyl-THPINACA (ATHPINACA, AD-THPINACA) is an indazole-based synthetic cannabinoid, which was first reported to Europol in Slovenia in January 2015. It is known as both the 1-adamantyl and 2-adamantyl isomers (SGT-40 and SGT-194 respectively), which can be distinguished by GC-EI-MS. It is banned in Sweden and Russia. Both the 1-adamantyl and 2-adamantyl isomers are specifically listed as illegal drugs in Japan. Given the known metabolic liberation (and presence as an impurity) of amantadine in the related compound APINACA, it is suspected that metabolic hydrolysis of the amide group of Adamantyl-THPINACA may also release amantadine.
Compound: 2316839-70-8
SMILES: O=C(c1c2c(ccc1)cccc2)c3nc4ccccc4n3CCCCC
InChIKey: ZJWSSWFQIOEVCU-UHFFFAOYSA-N
Synonyms: 2316839-70-8, BIM-018, 2FNW3VE8P9, 1-Naphthyl-(1-pentylbenzimidazol-2-yl)methanone, UNII-2FNW3VE8P9, 2-(Naphthalene-1-carbonyl)-1-pentyl-1H-1,3-benzodiazole, Methanone, 1-naphthalenyl(1-pentyl-1H-benzimidazol-2-yl)-, Naphthalen-1-yl(1-pentyl-1H-benzo(d)imidazol-2-yl)methanone, naphthalen-1-yl(1-pentyl-1H-benzo[d]imidazol-2-yl)methanone, RefChem:119823, naphthalen-1-yl-(1-pentylbenzimidazol-2-yl)methanone, (naphthalen-1-yl)(1-pentyl-1h-benzimidazol-2-yl)methanone, SCHEMBL29989287, BIM 018, DTXSID901017182, NSC791534, NSC-791534, CB175189, NS00017754, Q21098951
Theoretical properties:
molecular_formula: C23H22N2O
molecular_weight: 342.4 g/mol
exact_mass: 342.173213330 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 6
heavy_atom_count: 26
topological_polar_surface_area: 34.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: BIM-018 is a synthetic cannabinoid that is the benzimidazole analog of JWH-018. It is presumed to be a potent agonist of the CB2 receptor and has been sold online as a designer drug.
Related benzimidazole derivatives have been reported to be highly selective agonists for the CB2 receptor.
Compound: 21906-17-2
SMILES: NC(C(c1ccccc1)C)C
InChIKey: BKRHEVJTTWAYFJ-UHFFFAOYSA-N
Synonyms: 21906-17-2, RefChem:1076397, alpha,beta-Dimethylbenzeneethanamine, 3-phenylbutan-2-amine, Phenethylamine, alpha,beta-dimethyl-, Benzeneethanamine, alpha,beta-dimethyl-, 1-Fenylo-1-metylo-aminopropan [Polish], 2-Amino-3-phenylbutan, 1-Fenylo-1-metylo-aminopropan, SCHEMBL3955929, SCHEMBL6448279, SCHEMBL9205897, 2-PHENYL-3-AMINOBUTANE, CHEMBL2009950, SCHEMBL11873804, DTXSID50944501, WAA90617, MFCD01708272, AKOS006339916, NCI60_003510, EN300-97843, Q21098953, Z1203578901
Theoretical properties:
molecular_formula: C10H15N
molecular_weight: 149.23 g/mol
exact_mass: 149.120449483 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 11
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-Phenyl-3-aminobutane (also known as β-methylamphetamine) is a stimulant of the phenethylamine class that is closely related to its α-methyl analog Pentorex. It was first synthesized by the German scientists Felix Haffner and Fritz Sommer in 1939 as a stimulant with milder effects, shorter duration, lower toxicity and fewer side effects compared to previously known drugs such as amphetamine.
2-Phenyl-3-aminobutane is banned in some countries as a structural isomer of methamphetamine.
Compound: Kethoxal
SMILES: O=C(C(O)O)C(OCC)C
InChIKey: YRCRRHNVYVFNTM-UHFFFAOYSA-N
Synonyms: Kethoxal, 27762-78-3, KETOXAL, Chetossale, 3-ethoxy-1,1-dihydroxybutan-2-one, Ketoxalum, 3-Ethoxy-1,1-dihydroxy-2-butanone, beta-Ethoxy-alpha-ketobutyraldehyde, 2-BUTANONE, 3-ETHOXY-1,1-DIHYDROXY-, U-2032, E00MDP82S4, CHEBI:59052, DTXSID90950449, kethocal, RefChem:794271, DTXCID601378608, 688-603-0, Kethoxal [USAN], Ketoxal [INN], 1,1-dihydroxy-3-ethoxy-2-butanone, Chetossale [DCIT], Ketoxalum [INN-Latin], CCRIS 5167, U 2032, UNII-E00MDP82S4, Kethoxal (USAN/INN), KETHOXAL [MI], SCHEMBL60738, orb1702140, CHEMBL2106348, MFCD00211044, AKOS006274955, CS-0134192, NS00121018, D04651, Q25112687
Theoretical properties:
molecular_formula: C6H12O4
molecular_weight: 148.16 g/mol
exact_mass: 148.07355886 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 10
topological_polar_surface_area: 66.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 1,1-dihydroxy-3-ethoxy-2-butanone is a butanone derivative having two hydroxy substituents at the 1-position and an ethoxy substituent at the 3-position. It has a role as an antiinfective agent. It is a butanone and an aldehyde hydrate.
chebi: A butanone derivative having two hydroxy substituents at the 1-position and an ethoxy substituent at the 3-position.
chembl: KETHOXAL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Kethoxal (3-ethoxy-1,1-dihydroxy-2-butanone) is an organic compound that has antiviral and anaplasmosis properties. It also forms a stable covalent adduct with guanine, which makes it useful for nucleic acid structure determination.
Compound: (-)-jiadifenolide
SMILES: O=C1O[C@@]23[C@]4([C@](O)(C(=O)OC4)[C@@H]5O[C@@]1(O)[C@@]3([C@H](C)CC2)C5)C
InChIKey: YUHGKFNPDNMLHL-VNSIYCHCSA-N
Synonyms: (-)-jiadifenolide, Jiadifenolide, Q21099634
Theoretical properties:
molecular_formula: C15H18O7
molecular_weight: 310.30 g/mol
exact_mass: 310.10525291 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 0
heavy_atom_count: 22
topological_polar_surface_area: 102 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Jiadifenolide is a sesquiterpenoid natural product with neurotrophic activity, found in Illicium jiadifengpi. Its biological activity and congested polycyclic structure have made it a popular target for total synthesis.
Compound: Sandalore
SMILES: OC(C(CCC1C(C(C)=CC1)(C)C)C)C
InChIKey: NGYMOTOXXHCHOC-UHFFFAOYSA-N
Synonyms: Sandalore, 65113-99-7, 1XL3NL51UU, 3-Cyclopentene-1-butanol, alpha,beta,2,2,3-pentamethyl-, RefChem:181122, 265-453-0, 3-methyl-5-(2,2,3-trimethylcyclopent-3-en-1-yl)pentan-2-ol, 5-(2,2,3-TRIMETHYL-3-CYCLOPENTENYL)-3-METHYL-PENTAN-2-OL, 3-Campholenyl-2-butanol, Sandalore (90%), 5-(2,2,3-trimethyl-3-cyclopentenyl)-3-methylpentan-2-ol, EINECS 265-453-0, a,ss,2,2,3-Pentamethyl-3-cyclopentene-1-butanol; 3-Methyl-5-(2,2,3-trimethyl-3-cyclopentenyl)pentan-2-ol; 3-Methyl-5-(2,2,3-trimethylcyclopent-3-en-1-yl)pentan-2-ol; 5-(2,2,3-Trimethyl-3-cyclopentenyl)-3-methylpentan-2-ol;, Sandalore (>85%), starbld0016995, UNII-1XL3NL51UU, SCHEMBL155253, orb1297972, 3-Cyclopentene-1-butanol, .alpha.,.beta.,2,2,3-pentamethyl-, 5-(2,2,3-Trimethylcyclopent-3-en-1-yl)-3-methylpentan-2-ol, AKOS040759912, DA-49572, FT145182, PD206486, TS-10021, HY-139783, CS-0255422, alpha,beta,2,2,3-Pentamethylcyclopent-3-ene-1-butanol, 3-methyl-5-(2,2,3-trimethyl-3-cyclopentenyl)pentan-2-ol, 3-methyl-5-(2,2,3-trimethylcyclopent-3-enyl)pentan-2-ol, 5-(-2,2,3-trimethyl-3-cyclopentenyl)-3-methylpentan-2-ol, .ALPHA.,.BETA.,2,2,3-PENTAMETHYL-3-CYCLOPENTENE-1-BUTANOL
Theoretical properties:
molecular_formula: C14H26O
molecular_weight: 210.36 g/mol
exact_mass: 210.198365449 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 4
heavy_atom_count: 15
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Sandalore is a synthetic sandalwood odorant with odor in some ways similar to sandalwood and consequently used in perfumes, emollients, and skin cleaning agents. Sandalore, and the similar brahmanol, have been identified as agonists of the cutaneous olfactory receptor OR2AT4, and found to induce strong Ca2+ signals in cultured human keratinocytes. The long-term stimulation of keratinocytes with sandalore positively affected cell proliferation and migration, and regeneration of keratinocyte monolayers in an in vitro wound scratch assay (i.e., sandalore stimulation also enhanced epidermal "wound healing" in human skin organ cultures). Natural sandalwood oil and other synthetic sandalwood odorants did not have the same effect.
Compound: Pachymic acid
SMILES: O=C(O)[C@@H]([C@@H]1[C@@]2([C@@](C3=C([C@@]4([C@H](C([C@@H](OC(=O)C)CC4)(C)C)CC3)C)CC2)(C)C[C@H]1O)C)CCC(=C)C(C)C
InChIKey: VDYCLYGKCGVBHN-DRCQUEPLSA-N
Synonyms: Pachymic acid, 29070-92-6, X2FCK16QAH, Lanost-8-en-21-oic acid, 3-(acetyloxy)-16-hydroxy-24-methylene-, (3beta,16alpha)-, NSC-244427, (2R)-2-((3S,5R,10S,13R,14R,16R,17R)-3-acetyloxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid, (2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3-acetyloxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid, RefChem:43686, 3-O-Acetyltumulosic acid, 3-Acetyltumulosic acid, MFCD00238657, CHEMBL468034, (3beta,16alpha)-3-(Acetyloxy)-16-hydroxy-24-methylenelanost-8-en-21-oic acid, UNII-X2FCK16QAH, Pachymic-acid, CCRIS 7792, Pachymic acid (Standard), orb1300249, orb3139851, SCHEMBL28254979, CHEBI:80885, HY-N0371R, VDYCLYGKCGVBHN-DRCQUEPLSA-N, HY-N0371, MSK40147, BDBM50292363, AKOS030526129, CS-5368, EBC-615890, FP73937, NSC 244427, (2R)-2-[(1R,2R,3aR,5aR,7S,9aS,11aR)-7-(acetyloxy)-2-hydroxy-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid, AC-33955, BS-42182, C17044, 3beta-acetoxyl-16alpha-hydroxy-lanosta-8,24(31)-diene-21-oic acid, (3|_,16|_)-3-(Acetyloxy)-16-hydroxy-24-methylenelanost-8-en-21-oic acid, EBURICA-8,24(28)-DIEN-21-OIC ACID, 3.BETA.,16.ALPHA.-DIHYDROXY-, 3-ACETATE, Lanost-8-en-21-oic acid, 3-(acetyloxy)-16-hydroxy-24-methylene-, (3|A,16|A)-, LANOST-8-EN-21-OIC ACID, 3.BETA.,16.ALPHA.-DIHYDROXY-24-METHYLENE-, 3-ACETATE, (2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3-acetoxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylene-heptanoic acid, (R)-2-((3S,5R,10S,13R,14R,16R,17R)-3-acetoxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,4,5,6,7,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methyleneheptanoic acid, LANOST-8-EN-21-OIC ACID, 3-(ACETYLOXY)-16-HYDROXY-24-METHYLENE-, (3.BETA.,16.ALPHA.)-
Theoretical properties:
molecular_formula: C33H52O5
molecular_weight: 528.8 g/mol
exact_mass: 528.38147475 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 8
heavy_atom_count: 38
topological_polar_surface_area: 83.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Pachymic acid is a triterpenoid.
chembl: PACHYMIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Pachymic acid is a naturally occurring steroid that can be extracted from the parasitic fungus Wolfiporia extensa (synonym Wolfiporia cocos). The dried sclerotia of the fungus is used as a traditional Chinese medicine, and pachymic acid is thought to be the principal  bioactive component of it. Pachymic acid is a white powder that is not absorbed well by the body due the poor solubility it has in water.