JAZL/ChemGist-CHON huggingface dataset:
Compound: (4-Methoxyphenyl)(1-pentyl-1H-indol-3-yl)methanone
SMILES: O=C(c1ccc(OC)cc1)c2c3c(cccc3)n(c2)CCCCC
InChIKey: OZCYJKDWRUIFFE-UHFFFAOYSA-N
Synonyms: (4-Methoxyphenyl)(1-pentyl-1H-indol-3-yl)methanone, MPPI-methanone, RefChem:875194, RCS-4, 1345966-78-0, 1-Pentyl-3-(4-methoxybenzoyl)indole, Eric-4, SR-19, BTM-4, OBT-199, UNII-Y6911BZ2UL, (4-methoxyphenyl)-(1-pentylindol-3-yl)methanone, Y6911BZ2UL, DEA No. 7104, HSDB 8389, RCS-4; DD-001; (4-Methoxyphenyl)(1-pentylindol-3-yl)methanone, Rcs 4, J2.973.646D, RCS-4 (exempt preparation), RCS-4, 1mg/ml in Methanol, RCS-04, SCHEMBL15478842, SCHEMBL29358966, DTXSID70158820, RCS-4, 0.1mg/ml in Methanol, AKOS025149519, CCG-208752, CR175120, NS00003351, 4-Methoxyphenyl-(1-pentyl-1H-indol-3-yl)methanone, Q7276131, METHANONE, (4-METHOXYPHENYL)(1-PENTYL-1H-INDOL-3-YL)-, RCS-4 (DD-001; (4-Methoxyphenyl)(1-pentylindol-3-yl)methanone), RCS-4 (DD-001; (4-Methoxyphenyl)(1-pentylindol-3-yl)methanone) 0.1 mg/ml in Acetonitrile, RCS-4 (DD-001; (4-Methoxyphenyl)(1-pentylindol-3-yl)methanone) 1.0 mg/ml in Acetonitrile
Theoretical properties:
molecular_formula: C21H23NO2
molecular_weight: 321.4 g/mol
exact_mass: 321.172878976 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 7
heavy_atom_count: 24
topological_polar_surface_area: 31.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Crystalline solid
color: Crystalline solid
solubility: In ethanol, approximately 0.3 mg/mL; in DMSO and DMF, approximately 1 mg/mL
Descriptions:
wikipedia: The Controlled Drugs and Substances Act (French: Loi réglementant certaines drogues et autres substances) is Canada's federal drug control statute. Passed in 1996 under Prime Minister Jean Chrétien's government, it repeals the Narcotic Control Act and Parts III and IV of the Food and Drugs Act, and establishes eight Schedules of controlled substances and two Classes of precursors. It provides that "The Governor in Council may, by order, amend any of Schedules I to VIII by adding to them or deleting from them any item or portion of an item, where the Governor in Council deems the amendment to be necessary in the public interest."
The Act serves as the implementing legislation for the Single Convention on Narcotic Drugs, the Convention on Psychotropic Substances, and the United Nations Convention Against Illicit Traffic in Narcotic Drugs and Psychotropic Substances.
Compound: RCS-8
SMILES: O=C(c1c2c(cccc2)n(c1)CCC3CCCCC3)Cc4c(OC)cccc4
InChIKey: BSQFBMXCQIKYNI-UHFFFAOYSA-N
Synonyms: RCS-8, RCS-8 compound, SR-18, 1-(2-Cyclohexylethyl)-3-(2-methoxyphenylacetyl)indole, DEA No. 7008, 11030I5W3R, 1-(1-(2-Cyclohexylethyl)-1H-indol-3-yl)-2-(2-methoxyphenyl)ethanone, 1-CYCLOHEXYLETHYL-3-(2-METHOXYPHENYLACETYL) INDOLE, 1-[1-(2-Cyclohexylethyl)-1H-indol-3-yl]-2-(2-methoxyphenyl)ethanone, ETHANONE, 1-(1-(2-CYCLOHEXYLETHYL)-1H-INDOL-3-YL)-2-(2-METHOXYPHENYL)-, RefChem:888887, 1345970-42-4, UNII-11030I5W3R, 1-[1-(2-cyclohexylethyl)indol-3-yl]-2-(2-methoxyphenyl)ethanone, RCS-8; 1-(1-(2-Cyclohexylethyl)indol-3-yl)-2-(2-methoxyphenyl)ethanone, BSQFBMXCQIKYNI-UHFFFAOYSA-N, RCS 8, SCHEMBL16201540, DTXSID30158821, AKOS027251442, CCG-208714, CR175121, NS00017900, Q7276132, 2-(2-Methoxyphenyl)-1-[1-(2-cyclohexylethyl)indol-3-yl]ethanone, RCS-8 (1-(2-cyclohexylethyl)-3-(2-methoxyphenylacetyl) indole), 1-[1-(2-Cyclohexylethyl)-1H-indol-3-yl]-2-(2-methoxyphenyl)ethan-1-one, RCS-8 (1-(1-(2-Cyclohexylethyl)indol-3-yl)-2-(2-methoxyphenyl)ethanone), RCS-8 (1-(1-(2-Cyclohexylethyl)indol-3-yl)-2-(2-methoxyphenyl)ethanone) 1.0 mg/ml in Acetonitrile
Theoretical properties:
molecular_formula: C25H29NO2
molecular_weight: 375.5 g/mol
exact_mass: 375.219829168 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 7
heavy_atom_count: 28
topological_polar_surface_area: 31.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: RCS-8 (also known as 1-(2-cyclohexylethyl)-3-(2-methoxyphenylacetyl)indole, SR-18, and BTM-8) is a synthetic cannabinoid that has been found as an ingredient of "herbal smoking blends". It can be described as an analogue of JWH-250 with the 1-pentyl group replaced by 1-(2-cyclohexylethyl), and can be expected to be less potent than JWH-250. All CB1 receptor agonists of the 3-phenylacetylindole class such as RCS-8 are Schedule I Controlled Substances within the United States.
SMILES: C1(=C(CCCC1(C)C)C)/C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\C=C(C)C)/C)/C)/C)\C)\C
InChIKey: AIBOHNYYKWYQMM-XQLPMABESA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A carotene that is β,ψ-carotene which has been been dehydrogenated to introduce an (<i>E</i>)-double bond at the 3'-4' position.
Compound: N,N-Dinitronitramide
SMILES: O=[N+]([O-])N([N+](=O)[O-])[N+](=O)[O-]
InChIKey: LZLKDWBQTGTOQY-UHFFFAOYSA-N
Synonyms: N,N-Dinitronitramide, DTXSID30726660, 113282-38-5, RefChem:1090594, DTXCID70677405, Trinitramide, SCHEMBL10543148, Q423775
Theoretical properties:
molecular_formula: N4O6
molecular_weight: 152.02 g/mol
exact_mass: 151.98178373 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 141 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Trinitramide is a compound of nitrogen and oxygen with the molecular formula N(NO2)3. The compound was detected and described in 2010 by researchers at the Royal Institute of Technology (KTH) in Sweden. It is made of a nitrogen atom bonded to three nitro groups (−NO2).
Earlier, there had been speculation whether trinitramide could exist. Theoretical calculations by Montgomery and Michels in 1993 showed that the compound was likely to be stable.
Compound: JWH-167
SMILES: O=C(c1c2c(cccc2)n(c1)CCCCC)Cc3ccccc3
InChIKey: AMCPOEOUXQWESI-UHFFFAOYSA-N
Synonyms: JWH-167, 1-(1-Pentyl-1H-indol-3-yl)-2-phenylethanone, JWH 167, UNII-LQX1W3537N, LQX1W3537N, DTXSID20235554, Ethanone, 1-(1-pentyl-1H-indol-3-yl)-2-phenyl-, 2-PHENYL-1-(1-PENTYLINDOL-3-YL)ETHANONE, RefChem:150681, DTXCID50158045, AMCPOEOUXQWESI-UHFFFAOYSA-N, 864445-37-4, 1-(1-PENTYLINDOL-3-YL)-2-PHENYLETHANONE, 1-(1-Pentyl-1H-indol-3-yl)-2-phenylethan-1-one, CHEMBL365878, 1-pentyl-3-phenylacetylindole, SCHEMBL20552905, SCHEMBL29388144, BDBM50170338, MFCD26743542, AKOS016000818, CJ175177, 1-(1-pentylindol-3-yl)-2-phenyl-ethanone, DB-336634, CS-0459251, NS00017418, 1-(1-Pentyl-1H-indol-3-yl)-2-phenyl-ethanone, 10.14272/AMCPOEOUXQWESI-UHFFFAOYSA-N.1, doi:10.14272/AMCPOEOUXQWESI-UHFFFAOYSA-N.1, Q6109203
Theoretical properties:
molecular_formula: C21H23NO
molecular_weight: 305.4 g/mol
exact_mass: 305.177964357 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 7
heavy_atom_count: 23
topological_polar_surface_area: 22 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: JWH-167 (1-pentyl-3-(phenylacetyl)indole) is a synthetic cannabinoid from the phenylacetylindole family, which acts as a cannabinoid agonist with about 1.75 times selectivity for CB1 with a Ki of 90 nM ± 17 and 159 nM ± 14 at CB2. Similar to the related 2'-methoxy compound JWH-250, and the 2'-chloro compound JWH-203, JWH-167 has a phenylacetyl group in place of the naphthoyl ring used in most aminoalkylindole cannabinoid compounds.
In the United States, CB1 receptor agonists of the 3-phenylacetylindole class such as JWH-167 are Schedule I Controlled Substances.
SMILES: O=C(O)CCCCCCC/C=C/C=C/C=C/CCCC
InChIKey: CUXYLFPMQMFGPL-SUTYWZMXSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: The <i>all</i>-<i>trans</i> isomer of 9,11,13-octadecatrienoic acid.
SMILES: O[C@H]1C=C2[C@]([C@@H](O)CC[C@H]2[C@]3([C@@H]1[C@]4(C([C@@H]([C@@H](C[C@@H](O)[C@H](O)C(=C)C)C)CC4)(C)CC3)C)C)(CO)C
InChIKey: LJWAEAIXBCCHLR-SCUHXKAXSA-N
Theoretical properties:
Physical properties:
Descriptions:
SMILES: O[C@H]1C=C2[C@]([C@@H](O)CC[C@H]2[C@]3([C@@H]1[C@]4(C([C@@H]([C@@H](C[C@@H](O)C=C(C)C)C)CC4)(C)CC3)C)C)(CO)C
InChIKey: AVFNYXHRDYAHNF-CGTHADBJSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: BALSAMINOL A
SMILES: O[C@H]1C=C2[C@]([C@@H](O)CC[C@H]2[C@]3([C@@H]1[C@]4([C@]([C@@H]([C@@H](C[C@@H](O)C=C(C)C)C)CC4)(C)CC3)C)C)(CO)C
InChIKey: AVFNYXHRDYAHNF-HEVJPHJFSA-N
Synonyms: BALSAMINOL A, XN2W8NF8BB, 1189131-51-8, (1R,3aS,3bR,4S,6S,7S,9aS,9bS,11aR)-1-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-6-(hydroxymethyl)-3a,6,9b,11a-tetramethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-4,7-diol, (3beta,4beta,7beta,9beta,10alpha,23R)-4-(Hydroxymethyl)-4,9,14-trimethyl-19-norcholesta-5,24-diene-3,7,23-triol, 19-Norcholesta-5,24-diene-3,7,23-triol, 4-(hydroxymethyl)-4,9,14-trimethyl-, (3beta,4beta,7beta,9beta,10alpha,23R)-, (1R,3aS,3bR,4S,6S,7S,9aS,9bS,11aR)-1-((2R,4R)-4-Hydroxy-6-methylhept-5-en-2-yl)-6-(hydroxymethyl)-3a,6,9b,11a-tetramethyl-1H,2H,3H,3ah,3bh,4H,6H,7H,8H,9H,9ah,9bh,10H,11H,11ah-cyclopenta(a)phenanthrene-4,7-diol, UNII-XN2W8NF8BB, CHEMBL1078436, SCHEMBL30104144, DTXSID30659646, Q4852546, (1S,4S,7S,10S,23R)-9alpha,10,14-Trimethyl-8beta-4,9-cyclo-9,10-secocholesta-5,24-diene-1,7,19,23-tetrol
Theoretical properties:
molecular_formula: C30H50O4
molecular_weight: 474.7 g/mol
exact_mass: 474.37091007 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 34
topological_polar_surface_area: 80.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: BALSAMINOL A is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Balsaminol may refer to either of two chemical compounds:

Balsaminol A
Balsaminol B
SMILES: O([C@H]1C=C2[C@]([C@@H](O)CC[C@H]2[C@]3([C@@H]1[C@]4(C([C@@H]([C@@H](C[C@@H](O)C=C(C)C)C)CC4)(C)CC3)C)C)(CO)C)C
InChIKey: XIQPIAMRFKEZPL-WPXXKQGYSA-N
Theoretical properties:
Physical properties:
Descriptions:
SMILES: OC(/C=C/C[C@H]([C@@H]1C2([C@@]([C@H]3[C@@]([C@H]4C(C([C@@H](O)CC4)(C)C)=C[C@@H]3O)(C)C[C@H]2O)(C)CC1)C)C)(C)C
InChIKey: WFULNIMUTJQIKF-GBSNURRCSA-N
Theoretical properties:
Physical properties:
Descriptions:
SMILES: O([C@H]1C=C2C([C@@H](O)CC[C@H]2[C@]3([C@@H]1[C@]4(C([C@@H]([C@@H](C/C=C/C(O)(C)C)C)CC4)(C)[C@@H](C3)O)C)C)(C)C)C
InChIKey: OSNWCRUHKQXEMA-RXEDFWFQSA-N
Theoretical properties:
Physical properties:
Descriptions:
SMILES: O1[C@]23C=C[C@@H]4[C@@](C1)(CCC5([C@]4(CC[C@@H]5[C@@H](CC(O)C=C(C)C)C)C)C)[C@@H]2CC[C@@H](C3(C)C)O
InChIKey: BZKMSMPQWDQSDS-DTIMFYAUSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: 81-63-0
SMILES: O=C1C=2C(C(=O)c3c1cccc3)=C(N)CCC2N
InChIKey: SSGALQHXKMAJTL-UHFFFAOYSA-N
Synonyms: 81-63-0, 1,4-DIAMINO-2,3-DIHYDROANTHRAQUINONE, 1,4-diamino-2,3-dihydroanthracene-9,10-dione, Solvent Violet 47, 9,10-Anthracenedione, 1,4-diamino-2,3-dihydro-, C.I. Solvent Violet 47, NSC 23123, Anthraquinone, 1,4-diamino-2,3-dihydro-, 1,4-Diimino-2,3-dihydroanthracene-9,10-diol, 1,4-Diamino-2,3-dihydro-9,10-anthracenedione, Anthraquinone, 2,3-dihydro-1,4-diamino-, MLS000738012, U46FO9XL97, NSC-23123, 1,4-DIAMINO-2,3-DIHYDRO-9,10-ANTHRAQUINONE, CCRIS 5607, EINECS 201-367-1, BRN 2125631, UNII-U46FO9XL97, J192.590C, 1,3-dihydroanthraquinone, SCHEMBL4800950, CHEMBL3392069, REGID_for_CID_663251, SCHEMBL29489566, DTXSID70883261, REGID_for_CID_5354979, SSGALQHXKMAJTL-UHFFFAOYSA-N, UFVDYITXJBCPMW-UHFFFAOYSA-N, 9, 1,4-diamino-2,3-dihydro-, NSC23123, MFCD00035689, AKOS015854642, Anthraquinone,4-diamino-2,3-dihydro-, SB80619, 1,4-Diamino-2, 3-dihydroanthraquinone, 1,4-Diamino-2,3-dihydro-anthraquinone, NCGC00246921-01, AS-14243, DB-056545, CS-0331014, NS00041174, D95746, 1,4-Diamino-2,3-dihydro-9,10-anthracenedione #, Q4545694
Theoretical properties:
molecular_formula: C14H12N2O2
molecular_weight: 240.26 g/mol
exact_mass: 240.089877630 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 18
topological_polar_surface_area: 88.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: The Type 81 (Chinese: 81式自动步枪; literally; "Type 81 Automatic Rifle") is a Chinese-designed selective-fire, gas-operated 7.62×39mm assault rifle. It replaced the semi-automatic Type 56 carbine as the standard service rifle of the People's Liberation Army during the 1980s. It was also designed as a replacement to both the Type 56 assault rifle, as well as the Type 63 assault rifle, mostly being a further development and design improvement over the Type 63. Later, the Type 81 would be used under the designation Type 87 as testing for the PLA's new 5.8×42mm firearms, namely the QBZ-95.
It is a small arms family that consist of the Type 81, the Type 81-1 and the Type 81 LMG.
It was primarily in service in the mid to late 1980s during the height of the Sino-Vietnamese border conflicts.
Compound: BUTYRIC ANHYDRIDE
SMILES: O=C(OC(=O)CCC)CCC
InChIKey: YHASWHZGWUONAO-UHFFFAOYSA-N
Synonyms: BUTYRIC ANHYDRIDE, n-Butyric anhydride, Butanoic anhydride, butanoyl butanoate, Butanoic acid, anhydride, Butyric acid anhydride, Butyryl oxide, n-Butyric acid anhydride, Butyranhydrid, Butyric anhydride N, Butyranhydrid [Czech], Caswell No. 132A, Anhydrid kyseliny maselne, n-Butanoic anhydride, Butanoic acid, 1,1'-anhydride, HSDB 5369, Anhydrid kyseliny maselne [Czech], EINECS 203-383-4, UNII-A88LE742VX, UN2739, EPA Pesticide Chemical Code 077705, BRN 1099474, A88LE742VX, DTXSID8026729, BUTYRIC ANHYDRIDE [MI], DTXCID206729, BUTYRIC ANHYDRIDE [HSDB], EC 203-383-4, 4-02-00-00802 (Beilstein Handbook Reference), UN 2739, nButyric anhydride, nButyric acid anhydride, BUTANOYL ANHYDRIDE, RefChem:122361, 203-383-4, InChI=1/C8H14O3/c1-3-5-7(9)11-8(10)6-4-2/h3-6H2,1-2H, YHASWHZGWUONAO-UHFFFAOYSA-N, 106-31-0, MFCD00009389, Butyric anhydride, 98%, Butanoic acid anhydride, Ethyl butyryl acetate, Butyric anhydride, 99%, SCHEMBL8158, CHEMBL1566369, Tox21_201086, SBB040852, STL194304, AKOS000269029, NCGC00091001-01, NCGC00091001-02, NCGC00091001-03, NCGC00258638-01, CAS-106-31-0, LS-13480, Butyric anhydride [UN2739]  [Corrosive], B0766, Butyric anhydride, purum, >=97.0% (NT), NS00006505, F520897, Q5003196, F0001-0116
Theoretical properties:
molecular_formula: C8H14O3
molecular_weight: 158.19 g/mol
exact_mass: 158.094294304 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 11
topological_polar_surface_area: 43.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Water-white liquid
color: Water-white liquid
odor: PUNGENT ODOR
boiling_point: 200 °C
melting_point: -75 °C
density: 0.9668 at 20 °C/4 °C
solubility: Soluble in water and alcohol with decomposition; soluble in ether
flash_point: 180 °F (NFPA, 2010)
vapor_pressure: 0.28 [mmHg]
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Butyric anhydride or butanoic anhydride is the chemical compound with the formula (CH3CH2CH2CO)2O.  The molecule can be described as a condensation of two molecules of butyric acid with elimination of one water molecule (hence its name).
Butyric anhydride is a clear colorless liquid that smells strongly of butyric acid, which is formed by its reaction to moisture in the air.
Compound: Viscumitol
SMILES: O([C@@H]1[C@H](OC)[C@@H](O)[C@H](O)[C@@H]([C@H]1O)O)C
InChIKey: HREVPIABJKTEDU-CNVXYERZSA-N
Synonyms: Viscumitol, 145680-48-4, SCHEMBL28674562, DTXSID70726664, (1R,2S,3R,4S,5R,6S)-5,6-Dimethoxycyclohexane-1,2,3,4-tetrol, Q7935898
Theoretical properties:
molecular_formula: C8H16O6
molecular_weight: 208.21 g/mol
exact_mass: 208.09468823 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 2
heavy_atom_count: 14
topological_polar_surface_area: 99.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Viscumitol is a cyclitol. It is a dimethyl-ether of muco-inositol that can be isolated from Viscum album.
Compound: Pinpollitol
SMILES: O([C@@H]1[C@@H](O)[C@@H](O)[C@H](OC)[C@@H]([C@H]1O)O)C
InChIKey: DYQWYDODKPTUPA-CUYQCCFGSA-N
Synonyms: Pinpollitol, 56246-31-2, DTXSID10427769, RefChem:174368, DTXCID30378603, (+)-Pinpollitol, 1,4-Di-O-Methyl-D-chiro-inositol, D-chiro-Inositol, 1,4-di-O-methyl-, Pinpollitol, (+)-, F7PXL3JSY5, SCHEMBL4733898, SCHEMBL28447634, DYQWYDODKPTUPA-YNJOCIMMSA-N, Q7196463, (1R,2R,4R,5S)-3,6-Dimethoxycyclohexane-1,2,4,5-tetrol, (1R,2R,3R,4S,5R,6S)-3,6-Dimethoxycyclohexane-1,2,4,5-tetrol
Theoretical properties:
molecular_formula: C8H16O6
molecular_weight: 208.21 g/mol
exact_mass: 208.09468823 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 2
heavy_atom_count: 14
topological_polar_surface_area: 99.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Pinpollitol is a cyclitol. It is a di-O-methyl-(+)-chiro-inositol that can be isolated from Pinus radiata.
Compound: RefChem:1092929
SMILES: O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H]([C@H]1O)O)C
InChIKey: DSCFFEYYQKSRSV-AGZHHQKVSA-N
Synonyms: RefChem:1092929, Npc236271, bornesitol, (-)-bornesitol, 1D-1-O-Methyl-myo-inositol, D-(-)-bornesitol, 484-71-9, D-bornesitol, 1-o-methyl-d-myo-inositol, Bornesitol, (-)-, 1-O-Methyl-myo-inositol, RW8AP5YP8U, D-Myo-inositol, 1-O-methyl-, Inositol, 1-O-methyl-, D-myo-, UNII-RW8AP5YP8U, (1R,2R,4S,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol, (1R,2R,3S,4S,5R,6S)-6-methoxycyclohexane-1,2,3,4,5-pentol, D-1-O-Methyl-myo-inositol, orb2815767, SCHEMBL1149881, SCHEMBL1332902, SCHEMBL28365060, SCHEMBL28448301, CHEBI:18427, (1R,2S,4R,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol, DTXSID60331468, AKOS030502105, 58769-21-4, C03659, Q4946108, (1R,2R,3S,4S,5R,6R)-6-Methoxycyclohexane-1,2,3,4,5-pentaol
Theoretical properties:
molecular_formula: C7H14O6
molecular_weight: 194.18 g/mol
exact_mass: 194.07903816 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 1
heavy_atom_count: 13
topological_polar_surface_area: 110 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 1D-1-O-methyl-myo-inositol is a member of the class of methyl myo-inositols that is cyclohexane-1,2,3,4,5-pentol substituted by a methoxy group at position 6 (the 1R,2R,3S,4S,5R,6S-isomer). It has a role as a plant metabolite.
chebi: A member of the class of methyl <em>myo</em>-inositols that is cyclohexane-1,2,3,4,5-pentol substituted by a methoxy group at position 6 (the 1<i>R</i>,2<i>R</i>,3<i>S</i>,4<i>S</i>,5<i>R</i>,6<i>S</i>-isomer).
Compound: DTXSID60658006
SMILES: O1C(OC2C(O)C(OC)C(O)C(C2O)O)C(O)C(O)C(C1COC3OC(C(O)C(C3O)O)CO)O
InChIKey: ATDWJHOSZLOQDJ-UHFFFAOYSA-N
Synonyms: DTXSID60658006, Q5119357, 2,3,4,6-Tetrahydroxy-5-methoxycyclohexyl 6-O-hexopyranosylhexopyranoside
Theoretical properties:
molecular_formula: C19H34O16
molecular_weight: 518.5 g/mol
exact_mass: 518.18468499 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 11
hydrogen_bond_acceptor_count: 16
rotatable_bond_count: 7
heavy_atom_count: 35
topological_polar_surface_area: 269 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Ciceritol is a cyclitol. It is a pinitol digalactoside that can be isolated from seeds of chickpea, lentil and white lupin.
Compound: OCTACOSANOIC ACID
SMILES: O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIKey: UTOPWMOLSKOLTQ-UHFFFAOYSA-N
Synonyms: OCTACOSANOIC ACID, 506-48-9, Montanic acid, n-octacosanoic acid, 4BKL1A0KJY, NSC-407311, DTXSID2075051, CHEBI:31001, RefChem:167558, DTXCID7040863, 208-041-8, octacosoic acid, MFCD00002812, n-octacosanoate, octacosanoicacid, C28:0, UNII-4BKL1A0KJY, octacosoate, Octacosansaeure, octocosoic acid, octaeicosanoic acid, Octacosancarbonsaeure, 1-octacosanoic acid, EINECS 208-041-8, n-octaeicosanoic acid, NSC 407311, MONTAN ACID ESTER, Octacosanoic acid,synthetic, SCHEMBL49866, orb1299202, CH3-[CH2]26-COOH, CHEMBL2261064, HY-N8425, LMFA01010028, MSK159772, NSC407311, AKOS015892943, Octacosanoic acid, synthetic, >=98%, EBC-616509, FA 28:0, DB-255857, CS-0144141, M1342, NS00013426, ST51037386, A12581, C21933, F619434, Q911196, 03D7DC3A-50B1-4BBA-9AF7-C86F38E231A2, Octacosanoic acid, puriss., synthetic, >=98.5% (GC)
Theoretical properties:
molecular_formula: C28H56O2
molecular_weight: 424.7 g/mol
exact_mass: 424.42803102 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 26
heavy_atom_count: 30
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 90.9 °C
Descriptions:
pubchem: Octacosanoic acid is a straight-chain saturated fatty acid that is octacosane in which one of the terminal methyl groups has been oxidised to the corresponding carboxy group. It has a role as a plant metabolite. It is an ultra-long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of an octacosanoate.
chebi: A straight-chain saturated fatty acid that is octacosane in which one of the terminal methyl groups has been oxidised to the corresponding carboxy group.
chembl: N-OCTACOSANOIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Montanic acid is a saturated fatty acid isolated and detected mainly in montan wax. It also occurs in beeswax and Chinese wax. Montanic acid ethylene glycol esters and glycerol esters are used as protective layer on fruit skins and coating on foods.
 It is known as E number reference E912.