JAZL/ChemGist-CHON huggingface dataset:
Compound: Levomoramide
SMILES: O=C(N1CCCC1)C(c2ccccc2)(c3ccccc3)[C@H](CN4CCOCC4)C
InChIKey: INUNXTSAACVKJS-NRFANRHFSA-N
Synonyms: Levomoramide, Levomoramida, Levomoramidum, 5666-11-5, Racemoramide, (r)-, L-moramide, 7M86YFN15D, R-898, DTXSID401016989, Pyrrolidine, 1-(3-methyl-4-(4-morpholinyl)-1-oxo-2,2-diphenylbutyl)-, (R)-, laevomoramide, Pyrrolidine, 1-[3-methyl-4-(4-morpholinyl)-1-oxo-2,2-diphenylbutyl]-, (R)-, RefChem:799028, DTXCID801475173, 1-((3R)-3-Methyl-4-(4-morpholinyl)-1-oxo-2,2-diphenylbutyl)pyrrolidine, 227-123-4, Levoramide, Levomoramide (INN), R 898, LEVOMORAMIDE [INN], (3R)-3-methyl-4-morpholin-4-yl-2,2-diphenyl-1-pyrrolidin-1-ylbutan-1-one, (-)-2,2-Diphenyl-3-methyl-4-morpholinobutyrylpyrrolidine, (-)-4-(2-Methyl-4-oxo-3,3-diphenyl-4-(1-pyrrolidinyl)butyl)morpholine, PYRROLIDINE, 1-(2,2-DIPHENYL-3-METHYL-4-MORPHOLINOBUTYRYL)-, (-)-, (-)-4-[2-Methyl-4-oxo-3,3-diphenyl-4-(1-pyrrolidinyl)butyl]morpholine, Levomoramidum [INN-Latin], Levomoramida [INN-Spanish], UNII-7M86YFN15D, SCHEMBL907811, Levomoramide [INN:BAN:DCF], DEA No. 9629, 4-[2-Methyl-4-oxo-3,3-diphenyl-4-(1-pyrrolidinyl)butyl]morpholine, (-)-, CHEMBL2104862, Pyrrolidine, 1-(3-methyl-4-morpholino-2,2-diphenylbutyryl)-, (-)-, EINECS 227-123-4, (R)-3-methyl-4-morpholino-2,2-diphenyl-1-(pyrrolidin-1-yl)butan-1-one, (3R)-3-methyl-4-(morpholin-4-yl)-2,2-diphenyl-1-(pyrrolidin-1-yl)butan-1-one, NS00081795, D12695, Q6535780, PYRROLIDINE, 1-((3R)-3-METHYL-4-(4-MORPHOLINYL)-1-OXO-2,2-DIPHENYLBUTYL)-
Theoretical properties:
molecular_formula: C25H32N2O2
molecular_weight: 392.5 g/mol
exact_mass: 392.246378268 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 29
topological_polar_surface_area: 32.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: LEVOMORAMIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Levomoramide is the inactive isomer of the opioid analgesic dextromoramide, invented by the chemist Paul Janssen in 1956. Unlike dextromoramide, which is a potent analgesic with high abuse potential, levomoramide is virtually without activity.
"Resolution reveals that the analgetic activity in this case resides almost entirely in the (+) isomer."
"In the α-CH3 series, one of the optical isomers of each enantiomorphic pair is about twice as active as the racemic mixture; the other isomer is devoid of significant analgesic activity."
However, despite being inactive, levomoramide is scheduled by UN Single Convention on Narcotic Drugs.
Compound: Normorphine
SMILES: O1c2c(O)ccc3c2[C@@]45[C@@H]1[C@@H](O)C=C[C@H]4[C@H](NCC5)C3
InChIKey: ONBWJWYUHXVEJS-ZTYRTETDSA-N
Synonyms: Normorphine, Desmethylmorphine, (-)-Normorphine, Normorfina, 466-97-7, N-Demethylmorphine, Normorphinum, DEA No. 9313, 4,5-Epoxy-3,6-dihydroxymorphin-7-ene, XUI1Y24IMI, IDS-NN-008, NSC-270042, Morphinan-3,6alpha-diol, 7,8-didehydro-4,5alpha-epoxy-, DTXCID6028945, (4R,4aR,7S,7aR,12bS)-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro(3,2-e)isoquinoline-7,9-diol, 4R,4aR,7S,7aR,12bS)-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro(3,2-e)isoquinoline-7,9-diol, 4R,4aR,7S,7aR,12bS)-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol, RefChem:166653, 1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro(3,2-e)isoquinoline-7,9-diol, 207-381-4, DTXSID1049019, N-Normorphine, CHEBI:7633, Normorphine (1mg/ml in Methanol), CHEMBL1227, UNII-XUI1Y24IMI, Normorfina [INN-Spanish], Normorphinum [INN-Latin], NSC 270042, Normorphine [INN:BAN:DCF], Normorphine (7,8-Didehydro-4,5alpha-epoxymorphinan-3,6alpha-diol), EINECS 207-381-4, BRN 5297209, NORMORPHINE [MI], NORMORPHINE [INN], Epitope ID:2279993, SCHEMBL26387, Morphinan-3,6.alpha.-diol, 7,8-didehydro-4,5.alpha.-epoxy-, GTPL1630, SCHEMBL29775270, Normorphine 1.0 mg/ml in Methanol, 7,8-Didehydro-4,5alpha-epoxy-Morphinan-3,6alpha-diol, Morphinan-3,6-alpha-diol, 7,8-didehydro-4,5-alpha-epoxy-, Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-, (5alpha,6alpha)-
Theoretical properties:
molecular_formula: C16H17NO3
molecular_weight: 271.31 g/mol
exact_mass: 271.12084340 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 20
topological_polar_surface_area: 61.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 273 °C
Descriptions:
pubchem: Normorphine is a morphinane alkaloid.
chembl: NORMORPHINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Normorphine is an opiate analogue, the N-demethylated derivative of morphine, that was first described in the 1950s when a large group of N-substituted morphine analogues were characterized for activity. The compound has relatively little opioid activity in its own right, but is a useful intermediate which can be used to produce both opioid antagonists such as nalorphine, and also potent opioid agonists such as N-phenethylnormorphine. with its formation from morphine catalyzed by the liver enzymes CYP3A4 and CYP2C8.
Normorphine is a controlled substance listed under the Single Convention On Narcotic Drugs 1961 and the laws in various states implementing it; for example, in the United States it is a Schedule I Narcotic controlled substance, with an ACSCN of 9313 and an annual aggregate manufacturing quota of 18 grams in 2014, unchanged from the prior year.  The salts in use are the free base hexahydrate (free base conversion ratio 0.715), and hydrochloride (0.833).
Compound: Norcodeine
SMILES: O1c2c(OC)ccc3c2[C@@]45[C@@H]1[C@@H](O)C=C[C@H]4[C@H](NCC5)C3
InChIKey: HKOIXWVRNLGFOR-KOFBORESSA-N
Synonyms: Norcodeine, N-Desmethylcodeine, Norcodeina, 467-15-2, N-Demethylcodeine, Norcodeinum, (-)-N-Norcodeine, Normorphine 3-methyl ether, 3-o-methylnormorphine, 32W9P3T4ML, DTXSID8046327, CHEBI:80579, IDS-NN-005(SECT.2), DTXCID6026327, RefChem:166579, (4R,12bS)-9-methoxy-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro(3,2-e)isoquinoline-7-ol, (4R,4aR,7S,7aR,12bS)-9-methoxy-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro(3,2-e)isoquinolin-7-ol, (4R,4aR,7S,7aR,12bS)-9-methoxy-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro(3,2-e)isoquinoline-7-ol, 207-388-2, (-)-Norcodeine, Norcodeine [INN:BAN], Norcodeinum [INN-Latin], Norcodeina [INN-Spanish], UNII-32W9P3T4ML, NCGC00163182-01, EINECS 207-388-2, NORCODEINE [MI], NORCODEINE [INN], Epitope ID:549284, SCHEMBL120270, Norcodeine, 1mg/ml in Methanol, CHEMBL1908321, SCHEMBL29776979, HKOIXWVRNLGFOR-KOFBORESSA-N, 7,8-Didehydro-4,5-alpha-epoxy-3-methoxymorphinan-6-alpha-ol, BDBM224030, Norcodeine 1.0 mg/ml in Methanol, Norcodeine (stereochemistry defined), Tox21_112027, NCGC00186625-01, AS-17006, CAS-467-15-2, NS00009228, CODEINE MONOHYDRATE IMPURITY H [EP IMPURITY], Q4327388, 3-methoxy-7,8-didehydro-4,5alpha-epoxymorphinan-6alpha-ol, 3-Methoxy-5alpha-7,8-didehydro-4,5-epoxymorphinan-6alpha-ol, CODEINE HYDROCHLORIDE DIHYDRATE IMPURITY H [EP IMPURITY], CODEINE PHOSPHATE HEMIHYDRATE IMPURITY H [EP IMPURITY], Morphinan-6-alpha-ol, 7,8-didehydro-4,5-alpha-epoxy-3-methoxy-, Morphinan-6-ol, 7,8-didehydro-4,5-epoxy-3-methoxy-, (5-alpha,6-alpha)-
Theoretical properties:
molecular_formula: C17H19NO3
molecular_weight: 285.34 g/mol
exact_mass: 285.13649347 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 21
topological_polar_surface_area: 50.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Norcodeine is a morphinane-like compound that is the N-demethylated derivative of codeine. It is functionally related to a codeine.
chebi: A morphinane-like compound that is the N-demethylated derivative of codeine.
chembl: NORCODEINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Norcodeine is an opiate analogue that is the N-demethylated derivative of codeine. It has relatively little opioid activity in its own right, but is formed as a metabolite of codeine following ingestion.
Norcodeine is a Schedule I Narcotic controlled substance in the US with the ACSCN of 9309 and zero annual manufacturing quota.  The salts in use are the acetate (free base conversion ratio 0.826), hydroiodide (0.662), hydrochloride (0.759), nitrate (0.819), platinichloride (0.582), and sulphate (0.744).
Compound: DELAPRIL
SMILES: O=C(OCC)[C@@H](N[C@H](C(=O)N(C1Cc2ccccc2C1)CC(=O)O)C)CCc3ccccc3
InChIKey: WOUOLAUOZXOLJQ-MBSDFSHPSA-N
Synonyms: DELAPRIL, 83435-66-9, Delaprilum, W77UAL9THI, CV-3317, DTXSID101016742, Glycine, N-(2,3-dihydro-1H-inden-2-yl)-N-(N-(1-(ethoxycarbonyl)-3-phenylpropyl)-L-alanyl)-, (S)-, derapril, RefChem:131598, C09AA12, DTXCID501474926, N-(2,3-dihydro-1H-inden-2-yl)-N-(N-(1-(ethoxycarbonyl)-3-phenylpropyl)alanyl)glycine, 2-((2S)-N-(2,3-dihydro-1H-inden-2-yl)-2-(((2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino)propanamido)acetic acid, Delapril [INN], 2-[2,3-dihydro-1H-inden-2-yl-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]amino]acetic acid, Alindapril, Delaprilum [Latin], NCGC00181755-01, UNII-W77UAL9THI, Delaket (TN), Delapril  (INN), DELAPRIL [MI], DELAPRIL [WHO-DD], SCHEMBL34120, Alindapril, Delaprilum, Adecut, CHEMBL589583, orb1696418, CHEBI:135735, EX-A10950, AKOS016013997, DB13312, BP-41235, Glycine, N-((1S)-1-(ethoxycarbonyl)-3-phenylpropyl)-L-alanyl-N-(2,3-dihydro-1H-inden-2-yl)-, HY-121232, CS-0081281, NS00007822, D07781, Q1164067, BRD-K00573984-003-01-5, 2-((S)-N-(2,3-Dihydro-1H-inden-2-yl)-2-(((S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino)propanamido)acetic acid, ETHYL (S)-2-(((S)-1-((CARBOXYMETHYL)-2-INDANYLCARBAMOYL)ETHYL)AMINO)-4-PHENYLBUTYRATE, N-[(2S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl]-L-alanyl-N-(2,3-dihydro-1H-inden-2-yl)glycine
Theoretical properties:
molecular_formula: C26H32N2O5
molecular_weight: 452.5 g/mol
exact_mass: 452.23112213 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 12
heavy_atom_count: 33
topological_polar_surface_area: 95.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Delapril is a peptide.
chembl: DELAPRIL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Delapril (INN, also known as alindapril) is an ACE inhibitor used as an antihypertensive drug in some European and Asian countries but not in America. It is taken orally, available in 15 mg and 30 mg tablets.
Compound: Eupatilin
SMILES: O=c1c2c(O)c(OC)c(O)cc2oc(c1)-c3cc(OC)c(OC)cc3
InChIKey: DRRWBCNQOKKKOL-UHFFFAOYSA-N
Synonyms: Eupatilin, 22368-21-4, 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one, NSC-122413, 5,7-Dihydroxy-3',4',6-trimethoxyflavone, CHEBI:4932, DTXSID30176904, 4D58O05490, RefChem:139448, DTXCID7099395, Euptailin, 2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one, MFCD13194819, CHEMBL312750, 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-chromen-4-one, Eupatilin?, UNII-4D58O05490, Eupatilin (Standard), NSC 122413, 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-4H-1-benzopyran-4-one, EUPATILIN [WHO-DD], orb1304280, orb3140934, SCHEMBL1033509, Eupatilin, >=98% (HPLC), SCHEMBL29568655, SCHEMBL29926197, HY-N0783R, GLXC-10442, HMS5082E17, EX-A7726, HY-N0783, BDBM50060926, HB3894, LMPK12111228, MSK158705, NSC122413, s3846, SC3971, AKOS015917432, AC-7926, CCG-267966, CS-5407, EBC-469182, FE73950, 4-Hydroxy-3-ethoxy-5-nitrobenzaldehyde, AS-56084, SY231676, 5,7-dihydroxy-6,3',4'-trimethoxyflavone, DB-329211, 5,7-dihydroxy-3',4',6-trimethoxy flavone, E1409, NS00116298, AT-583/41299652, Q3060385, BRD-K47031502-001-01-6, BRD-K47031502-001-02-4, 2-(3,4-Dimethoxy-phenyl)-5,7-dihydroxy-6-methoxy-chromen-4-one, 2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one #, 4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-, 2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-4H-1-benzopyran-4-one, 9CI, Eupatilin2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one; 5,7-Dihydroxy-3',4',6-trimethoxyflavone
Theoretical properties:
molecular_formula: C18H16O7
molecular_weight: 344.3 g/mol
exact_mass: 344.08960285 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 4
heavy_atom_count: 25
topological_polar_surface_area: 94.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 241 - 242 °C
Descriptions:
pubchem: Eupatilin is a trimethoxyflavone that is flavone substituted by hydroxy groups at C-5 and C-7 and methoxy groups at C-6, C-3' and C-4' respectively. Isolated from Citrus reticulata and Salvia tomentosa, it exhibits anti-inflammatory, anti-ulcer and antineoplastic activities. It has a role as a metabolite, an antineoplastic agent, an anti-ulcer drug, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor and an anti-inflammatory agent. It is a trimethoxyflavone and a dihydroxyflavone.
chebi: A trimethoxyflavone that is flavone substituted by hydroxy groups at C-5 and C-7 and methoxy groups at C-6, C-3' and C-4' respectively. Isolated from <em>Citrus reticulata</em> and <em>Salvia tomentosa</em>, it exhibits anti-inflammatory, anti-ulcer and antineoplastic activities.
chembl: EUPATILIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Eupatilin (5,7-Dihydroxy-3',4',6-trimethoxyflavone) is an O-methylated flavone, a type of flavonoids. It can be found in Artemisia asiatica (Asteraceae).
Compound: 14-Methoxymetopon
SMILES: O=C1[C@@]2(Oc3c(O)ccc4c3[C@]25[C@](OC)([C@H](N(C)CC5)C4)CC1)C
InChIKey: DENICFHULARDRG-WEZQJLTASA-N
Synonyms: 14-Methoxymetopon, 131575-03-6, Morphinan-6-one, 4,5-epoxy-3-hydroxy-14-methoxy-5,17-dimethyl-, (5alpha)-, RefChem:78662, CHEMBL326684, DTXSID50927273, SCHEMBL1231312, BDBM50142700, PDSP2_001435, Q4549584, 3-Hydroxy-14-methoxy-5,17-dimethyl-4,5-epoxymorphinan-6-one, 3-Hydroxy-14-methoxy-5beta,17-dimethyl-4,5-epoxymorphinan-6-one
Theoretical properties:
molecular_formula: C19H23NO4
molecular_weight: 329.4 g/mol
exact_mass: 329.16270821 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 24
topological_polar_surface_area: 59 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: 14-Methoxymetopon is an experimental opioid drug developed by a team led by Professor Helmut Schmidhammer at the University of Innsbruck in the mid-1990s. It is a derivative of metopon in which a methoxy group has been inserted at the 14-position. It is a highly potent analgesic drug that is around 500 times stronger than morphine when administered systemically; however, when given spinally or supraspinally, it exhibits analgesic activity up to a million fold greater than morphine. It binds strongly to the μ-opioid receptor and activates it to a greater extent than most similar opioid drugs. This produces an unusual pharmacological profile, and although 14-methoxymetopon acts as a potent μ-opioid full agonist in regard to some effects such as analgesia, a ceiling effect is seen on other effects such as constipation and respiratory depression which is believed to involve interaction with the κ-opioid receptor.
Compound: SCHEMBL8475115
SMILES: O=C1[C@]2(Oc3c(O)ccc4c3C25C(OCC)([C@H](N(C)CC5)C4)CC1)C
InChIKey: LDTUYTORBPKTNO-HPJZBDCMSA-N
Synonyms: SCHEMBL8475115, Q4549583
Theoretical properties:
molecular_formula: C20H25NO4
molecular_weight: 343.4 g/mol
exact_mass: 343.17835828 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 25
topological_polar_surface_area: 59 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 14-phenylpropoxymetopon
SMILES: O=C1[C@@]2(Oc3c(O)ccc4c3[C@]25[C@](OCCCc6ccccc6)([C@H](N(C)CC5)C4)CC1)C
InChIKey: YLXOHYYZBORDAJ-NVSKSXHLSA-N
Synonyms: 14-phenylpropoxymetopon, DTXSID101018231, RefChem:908155, DTXCID501476465, CHEMBL1672083, SCHEMBL1230528, SCHEMBL29814148, BDBM50336591, Q4549585, 3-Hydroxy-5beta,17-dimethyl-14-(3-phenylpropoxy)-4,5-epoxymorphinan-6-one, (1R,5R,13R,17S)-10-hydroxy-4,13-dimethyl-17-(3-phenylpropoxy)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-14-one, (4R,4aS,7aR,12bR)-9-hydroxy-3,7a-dimethyl-4a-(3-phenylpropoxy)-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
Theoretical properties:
molecular_formula: C27H31NO4
molecular_weight: 433.5 g/mol
exact_mass: 433.22530847 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 5
heavy_atom_count: 32
topological_polar_surface_area: 59 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: 14-Phenylpropoxymetopon (PPOM) is an opioid analogue that is a derivative of metopon which has been substituted with a γ-phenylpropoxy group at the 14-position. PPOM is a highly potent analgesic drug several thousand times stronger than morphine, with an even higher in vivo potency than etorphine. The 14-phenylpropoxy substitution appears to confer potent μ-opioid agonist activity, even when combined with substitutions such as N-cyclopropyl or N-allyl, which normally result in μ-opioid antagonist compounds.
It has never been used in humans, but would be expected to produce effects similar to those of other potent opioid agonists, including strong analgesia, sedation, euphoria, constipation, itching and respiratory depression which could be harmful or fatal. Tolerance and dependence would be expected to develop rapidly based on the potency of the drug, as it is of a similar strength to the most potent of fentanyl analogues and so would most likely cause pronounced tachyphylaxis following repeated dosing.
Compound: 2-Ethylanthraquinone
SMILES: O=C1c2c(C(=O)c3c1cccc3)ccc(c2)CC
InChIKey: SJEBAWHUJDUKQK-UHFFFAOYSA-N
Synonyms: 2-Ethylanthraquinone, 84-51-5, 9,10-Anthracenedione, 2-ethyl-, 2-Ethyl-9,10-anthraquinone, Anthraquinone, 2-ethyl-, USAF SO-1, beta-Ethylanthraquinone, 59YJ81QZKD, EINECS 201-535-4, DTXSID5044994, BRN 1969873, AI3-17614, NSC 7216, NSC-7216, EC 201-535-4, DTXCID3024994, .BETA.-ETHYLANTHRAQUINONE, 4-07-00-02583 (Beilstein Handbook Reference), 2Ethylantrachinon, 2Ethylanthrachinon, betaEthylanthraquinone, Anthraquinone, 2ethyl, 2Ethyl9,10anthraquinone, RefChem:471898, 2Ethyl9,10anthracenedione, 9,10Anthracenedione, 2ethyl, 2ETIL9,10ANTRACENDIONE, Anthraquinone, 2-ethyl-(8CI), 201-535-4, 2-ethylanthracene-9,10-dione, 2-Ethyl anthraquinone, 2-Ethyl-anthraquinone, MFCD00001237, 2-ETHYL-9,10-ANTHRACENEDIONE, NSC7216, 9, 2-ethyl-, UNII-59YJ81QZKD, 2-Ethylanthra-9,10-quinone, 2-ethyl-9,10-dihydroanthracene-9,10-dione, 2-Ethylanthraquinone, 97%, SCHEMBL36840, MLS000584203, CHEMBL42355, 2-Ethylanthraquinone, >=97%, SCHEMBL8658189, SCHEMBL9240147, SCHEMBL17999124, SCHEMBL29352712, 2-Ethylanthra-9,10-quinone #, SJEBAWHUJDUKQK-UHFFFAOYSA-, HMS2615I06, Tox21_301694, WLN: L C666 BV IVJ E2, MSK157353, SBB008818, STK396693, AKOS001579536, CS-W010319, FE31197, CAS-84-51-5, NCGC00245819-01, NCGC00256285-01, AS-14259, SMR000203366, DB-056796, E0063, EU-0034302, NS00003835, ST45024683, E82987, F517403, Q4596880, 2-Ethylanthraquinone, certified reference material, TraceCERT(R), 2-ethylanthraquinone;9,10-anthracenedione, 2-ethyl-;2-ethylanthracene-9,10-dione;anthraquinone, 2-ethyl-;2-ethyl-9,10-anthraquinone;2-ethylanthraquinone 9,10-anthracenedione, 2-ethyl- 2-ethylanthracene-9,10-dione anthraquinone, 2-ethyl- 2-ethyl-9,10-anthraquinone, InChI=1/C16H12O2/c1-2-10-7-8-13-14(9-10)16(18)12-6-4-3-5-11(12)15(13)17/h3-9H,2H2,1H3
Theoretical properties:
molecular_formula: C16H12O2
molecular_weight: 236.26 g/mol
exact_mass: 236.083729621 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 18
topological_polar_surface_area: 34.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.00000102 [mmHg]
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2-Ethylanthraquinone is an organic compound that is a derivative of anthraquinone. This pale yellow solid is used in the industrial production of hydrogen peroxide (H2O2).
Compound: 1-Octacosanol
SMILES: OCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIKey: CNNRPFQICPFDPO-UHFFFAOYSA-N
Synonyms: 1-Octacosanol, Octacosanol, Octacosan-1-ol, 557-61-9, Montanyl alcohol, Cluytyl alcohol, Octacosyl alcohol, n-Octacosanol, Octanosol, octacosyl, NSC-10770, 81I2215OVK, DTXSID1025803, CHEBI:28243, NSC10770, RefChem:25872, DTXCID305803, DTXSID901019021, 209-181-2, OCTACOSANOL-1, NSC 10770, MFCD00044770, UNII-81I2215OVK, 68580-63-2, EINECS 209-181-2, 1-Octacosanol, 90%, OCTACOSANOL [MI], OCTACOSANOL,95%, OCTACOSANOL [MART.], SCHEMBL16043, OCTACOSANOL [WHO-DD], SCHEMBL345191, SCHEMBL345192, orb1303783, orb3139810, SCHEMBL1421224, CHEMBL1951714, 1-Octacosanol, >=99% (GC), HY-N6811, NSC57768, LMFA05000003, MSK159692, NSC-57768, s5161, SBB061615, AKOS015839868, CCG-268780, CS-W011677, DB11220, EBC-617013, FO26495, NCGC00274075-01, AS-14389, SY052221, DB-052790, NS00019613, O0199, ST51047622, C08387, F17671, SBI-0654045.0001, SR-01000944875, Q3631024, SR-01000944875-1, BRD-K03083257-001-01-6, OCTACOSANOL (CONSTITUENT OF SAW PALMETTO) [DSC], O8N
Theoretical properties:
molecular_formula: C28H58O
molecular_weight: 410.8 g/mol
exact_mass: 410.448766469 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 26
heavy_atom_count: 29
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 392 to 482 °F at 1 mmHg (sublimes) (NTP, 1992)
melting_point: 181.9 °F (NTP, 1992)
solubility: less than 1 mg/mL at 70.7 °F (NTP, 1992)
Descriptions:
pubchem: Octacosan-1-ol is an ultra-long-chain primary fatty alcohol that is octacosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has a role as a plant metabolite. It is an ultra-long-chain primary fatty alcohol and a fatty alcohol 28:0. It derives from a hydride of an octacosane.
chebi: An ultra-long-chain primary fatty alcohol that is octacosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group.
chembl: OCTACOSANOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: 1-Octacosanol (also known as n-octacosanol, octacosyl alcohol, cluytyl alcohol, montanyl alcohol) is a straight-chain aliphatic 28-carbon primary fatty alcohol that is common in the epicuticular waxes of plants, including the leaves of many species of Eucalyptus, of most forage and cereal grasses, of Acacia, Trifolium, Pisum and many other legume genera among many others, sometimes as the major wax constituent. Octacosanol also occurs in wheat germ.