JAZL/ChemGist-CHON huggingface dataset:
Compound: 3-Cyclopentylpropionic acid
SMILES: O=C(O)CCC1CCCC1
InChIKey: ZRPLANDPDWYOMZ-UHFFFAOYSA-N
Synonyms: 3-Cyclopentylpropionic acid, 140-77-2, 3-Cyclopentylpropanoic acid, Cyclopentanepropanoic acid, Cyclopentanepropionic acid, cypionic acid, Cyclopentylpropionic acid, Propionic acid, 3-cyclopentyl-, 931H8F0JEE, NSC 8771, NSC-8771, EINECS 205-433-0, 3-Cyclopentyl-propionic acid, AI3-14247, DTXSID4059700, CHEBI:50899, CYCLOPENTYLPROPANOIC ACID [USP-RS], CYCLOPENTYLPROPANOIC ACID (USP-RS), RefChem:580998, DTXCID2034546, Cyclopentanepropionic acid (8CI), 205-433-0, 3-Cylcopentylpropanoic acid, MFCD00001392, Cyclopentanepropanoic Acid; 3-Cyclopentylpropanoic Acid; NSC 8771, 3-Cylcopentylpropanoicacid, SCHEMBL2800, 3-cyclopentyl propionic acid, UNII-931H8F0JEE, SCHEMBL1412080, SCHEMBL5195370, CHEMBL1230184, NSC8771, 3-Cyclopentylpropionic acid, 98%, MSK168115, SBB040565, STL112265, AKOS000119520, CS-W018280, EBC-152340, FC37624, VS-0325, NCGC00166228-01, AC-17090, AC-24812, SY001780, C2934, NS00024564, ST50213947, EN300-20400, F208901, Q5200280, F2191-0135, Z104478044
Theoretical properties:
molecular_formula: C8H14O2
molecular_weight: 142.20 g/mol
exact_mass: 142.099379685 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 10
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3-cyclopentylpropionic acid is a monocarboxylic acid that is propionic acid in which one of the methyl hydrogens is substituted by a cyclopentyl group.
chebi: A monocarboxylic acid that is propionic acid in which one of the methyl hydrogens is substituted by a cyclopentyl group.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Cypionic acid, also known as cyclopentylpropionic acid, is an aliphatic carboxylic acid with the molecular formula C8H14O2. Its salts and esters are known as cypionates or cipionates.
The primary use of cypionic acid is in pharmaceutical formulations.  Cypionic acid is used to prepare ester prodrugs which have increased half-lives relative to the parent compound.  The lipophilicity of the cypionate group allows the prodrug to be sequestered in fat depots after intramuscular injection. The ester group is slowly hydrolyzed by metabolic enzymes, releasing steady doses of the active ingredient.  Examples include testosterone cypionate, estradiol cypionate, hydrocortisone cypionate, oxabolone cipionate, and mesterolone cypionate.
Compound: Q7706543
SMILES: O=C([C@@H]1[C@@]2([C@H](C3[C@@H]([C@@]4(C(CC(O)CC4)CC3)C)C(C2)O)CC1)C)CO
InChIKey: RHQQHZQUAMFINJ-WAWWIEPNSA-N
Synonyms: Q7706543
Theoretical properties:
molecular_formula: C21H34O4
molecular_weight: 350.5 g/mol
exact_mass: 350.24570956 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 25
topological_polar_surface_area: 77.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Alimadol
SMILES: O(C(c1ccccc1)(c2ccccc2)CCNCC=C)C
InChIKey: QFSWEWNANAHUNE-UHFFFAOYSA-N
Synonyms: Alimadol, 52742-40-2, Alimadol [INN], 3-methoxy-3,3-diphenyl-N-prop-2-enylpropan-1-amine, N-(3-Methoxy-3,3-diphenylpropyl)allylamin, 8ET970D66K, N-(3-Methoxy-3,3-diphenylpropyl)allylamine, Alimadolum, gamma-Methoxy-gamma-phenyl-N-2-propen-1-ylbenzenepropanamine, UNII-8ET970D66K, A 4020, orb1701227, SCHEMBL2109854, CHEMBL2106661, DTXSID20200727, QFSWEWNANAHUNE-UHFFFAOYSA-N, AKOS040747791, 1,1-diphenyl-1-methoxy-3-allylaminopropane, NS00124652, -Methoxy--phenyl-N-2-propen-1-ylbenzenepropanamine, Q4726647, N-(3-methoxy-3,3-diphenylpropyl)prop-2-en-1-amine
Theoretical properties:
molecular_formula: C19H23NO
molecular_weight: 281.4 g/mol
exact_mass: 281.177964357 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 8
heavy_atom_count: 21
topological_polar_surface_area: 21.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ALIMADOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Alimadol (INN; A-4020) is an opioid analgesic related to methadone which was never marketed.
Compound: 22-Hydroxycholesterol
SMILES: O[C@@H]1CC2=CC[C@H]3[C@H]4[C@]([C@@H]([C@@H](C(O)CCC(C)C)C)CC4)(C)CC[C@@H]3[C@@]2(C)CC1
InChIKey: RZPAXNJLEKLXNO-UKNNTIGFSA-N
Synonyms: 22-Hydroxycholesterol, 17711-16-9, Cholest-5-ene-3beta,22-diol, cholest-5-en-3beta,22-diol, TJ9HV8VPD2, DTXSID30904340, 22(R)OH cholesterol, RefChem:89715, DTXCID401333496, (3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol, Cholest-5-ene-3,22-diol, (3beta)-, UNII-TJ9HV8VPD2, SCHEMBL103514, CHEMBL3218924, CHEBI:166802, LMST01010054, (1R,3aS,3bS,7S,9aR,9bS,11aS)-1-[(2S)-3-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol, CHOLEST-5-ENE-3.BETA.,22-DIOL, PD015597, DB-220267, (3.BETA.)-CHOLEST-5-ENE-3,22-DIOL, C22446, Q4631298, 22-Hydroxy Cholesterol(Mixture of Diastereomers); Cholest-5-ene-3,22-diol, (3ss)-; Cholest-5-ene-3ss,22-diol (8CI); (3ss)-Cholest-5-ene-3,22-diol; 22-Hydroxycholesterol
Theoretical properties:
molecular_formula: C27H46O2
molecular_weight: 402.7 g/mol
exact_mass: 402.349780706 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 29
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 22-Hydroxycholesterol is a cholanoid.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Hydroxycholesterol may refer to:

7α-Hydroxycholesterol
20S-Hydroxycholesterol
22R-Hydroxycholesterol (22(R)-Hydroxycholesterol)
Cerebrosterol (24(S)-Hydroxycholesterol)
25-Hydroxycholesterol
27-Hydroxycholesterol
Compound: (20R,22R)-20,22-Dihydroxycholesterol
SMILES: O[C@]([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(C[C@@H](O)CC4)=CC3)C)CC2)CC1)C)([C@H](O)CCC(C)C)C
InChIKey: ISBSSBGEYIBVTO-TYKWNDPBSA-N
Synonyms: (20R,22R)-20,22-Dihydroxycholesterol, 20alpha,22beta-Dihydroxycholesterol, 596-94-1, 20,22-Dihydroxycholesterol, (22R)-20alpha,22-Dihydroxycholesterol, cholest-5-en-3beta,20R,22R-triol, CHEBI:1294, RefChem:905775, (20R,22R)-cholest-5-ene-3beta,20,22-triol, (3beta,22r)-Dihydroxy cholesterol, 20R,22R-Dihydroxycholesterol, (20R,22R)-Dihydroxycholesterol, CHEMBL560194, (2R,3R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptane-2,3-diol, 20|A,22R-Dihydroxycholesterol, 20alpha,22R-Dihydroxycholesterol, (22R)-cholest-5-ene-3beta,20,22-triol, (3alpha,8alpha,22r)-Cholest-5-Ene-3,20,22-Triol, (3?,22R)-Dihydroxy Cholesterol, (3|A,22R)-Dihydroxy Cholesterol, C05501, SCHEMBL1746175, 20-a-22-b-dihydroxycholesterol, DTXSID00975007, BDBM50414647, LMST01010200, FD22051, 20R,22R)-20,22-Dihydroxycholesterol, HY-137178, CS-0136959, Cholest-5-ene-3,20,22-triol, (3beta,22R)-, Q27105438, (2R,3R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-heptane-2,3-diol, 2DC
Theoretical properties:
molecular_formula: C27H46O3
molecular_weight: 418.7 g/mol
exact_mass: 418.34469533 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 30
topological_polar_surface_area: 60.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: (20R,22R)-20,22-dihydroxycholesterol is an oxysterol that is cholesterol substituted by hydroxy groups at positions 20 and 22 (the 20R,22R-stereoisomer). It has a role as a mouse metabolite and a human metabolite. It is a 3beta-hydroxy-Delta(5)-steroid, a 3beta-sterol, a 20-hydroxy steroid, a 22-hydroxy steroid, a cholestanoid and an oxysterol.
chebi: An  oxysterol that is cholesterol substituted  by hydroxy groups at positions 20 and 22 (the 20<i>R</i>,22<i>R</i>-stereoisomer).
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Norpipanone
SMILES: O=C(C(c1ccccc1)(c2ccccc2)CCN3CCCCC3)CC
InChIKey: WCDSHELZWCOTMI-UHFFFAOYSA-N
Synonyms: Norpipanone, Hexalgon, Hoechst 10495, Norpipanona, Norpipanonum, Orfenso-, 561-48-8, Norpipanone [INN:BAN:DCF], HOECHST-10495, Norpipanonum [INN-Latin], Norpipanona [INN-Spanish], UNII-127X8DJ74M, IDS-NN-009, 4,4-DIPHENYL-6-(1-PIPERIDYL)-3-HEXANONE, 127X8DJ74M, Hoechst 10,495, NORPIPANONE [MI], EINECS 209-220-3, NORPIPANONE [INN], 4,4-Diphenyl-6-piperidino-3-hexanon, 6-Piperidino-4,4-diphenyl-3-hexanon, DTXSID60204643, 3-Hexanone, 4,4-diphenyl-6-(1-piperidinyl)-, Norpipanone (INN), 1-Piperidino-3,3-diphenyl-4-hexanone, 3-Hexanone, 4,4-diphenyl-6-piperidino-, Norpipanonum (INN-Latin), Norpipanona (INN-Spanish), RefChem:166675, DTXCID90127134, 209-220-3, WCDSHELZWCOTMI-UHFFFAOYSA-N, Norpipanon, 4,4-Diphenyl-6-(piperidin-1-yl)hexan-3-one, SCHEMBL25085, DEA No. 9636, CHEMBL2105188, CHEBI:135425, NS00033466, D12701, 4,4-Diphenyl-6-(1-piperidinyl)-3-hexanone #, Q7053205, piperidine, 1-(3-ethylcarbonyl-3,3-diphenyl)propyl-
Theoretical properties:
molecular_formula: C23H29NO
molecular_weight: 335.5 g/mol
exact_mass: 335.224914549 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 7
heavy_atom_count: 25
topological_polar_surface_area: 20.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Norpipanone is a diarylmethane.
chembl: NORPIPANONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Norpipanone (INN, BAN; Hexalgon) is an opioid analgesic related to methadone which was developed in Germany and distributed in Hungary, Argentina, and other countries. It had originally not been under international control but upon observation of case reports of addiction it was reviewed and shortly thereafter became a controlled substance. In the United States, it is a Schedule I controlled substance (ACSCN 9636, zero annual manufacturing quota as of 2014).  The salts in use are the hydrobromide (free base conversion ratio 0.806) and hydrochloride (0.902).
Compound: NORACYMETHADOL
SMILES: O=C(OC(C(c1ccccc1)(c2ccccc2)CC(NC)C)CC)C
InChIKey: VWCUGCYZZGRKEE-UHFFFAOYSA-N
Synonyms: NORACYMETHADOL, Noracetylmethadol, Noracimetadol, Noracetylmethadone, Noracimetadolo, Noracymethadolum, Acetylnormethadol, 1477-39-0, KU5U13XY7J, IDS-NN-004, RefChem:854692, 216-027-8, Paracymethadol, Benzeneethanol, .alpha.-ethyl-.beta.-[2-(methylamino)propyl]-.beta.-phenyl-, acetate (ester), 6-(Methylamino)-4,4-diphenyl-3-heptanol acetate (ester), Noracimetadolo [DCIT], Noracymethadol [INN:BAN], Noracimetadol [INN-Spanish], Noracymethadolum [INN-Latin], EINECS 216-027-8, UNII-KU5U13XY7J, DEA No. 9633, Normethadyl acetate, BENZENEETHANOL, .ALPHA.-ETHYL-.BETA.-(2-(METHYLAMINO)PROPYL)-.BETA.-PHENYL-, ACETATE (ESTER), [6-(methylamino)-4,4-diphenylheptan-3-yl] acetate, NORACYMETHADOL [MI], NORACYMETHADOL [INN], 6-(Methylamino)-4,4-diphenylheptan-3-yl acetate, SCHEMBL489170, CHEMBL2111032, DTXSID30860679, CHEBI:176690, 3-Heptanol, 6-(methylamino)-4,4-diphenyl-, acetate (ester), HY-U00349, CS-7391, alpha-Ethyl-beta-(2-(methylamino)propyl)-beta-phenylbenzeneethanol, acetate (ester), NS00045445, 3-Heptanol, 6-(methylamino)-4,4-diphenyl-, acetate, Q13218264, 1-Ethyl-4-(methylamino)-2,2-diphenylpentyl acetate #, DL-6-METHYLAMINO-4,4-DIPHENYL-3-HEPTANOL ACETATE, (+/-)-.ALPHA.-3-ACETOXY-6-METHYLAMINO-4,4-DIPHENYLHEPTANE, Benzeneethanol, .alpha.-ethyl-.beta.-[2-(methylamino)propyl]-.beta.-phenyl-, acetate
Theoretical properties:
molecular_formula: C22H29NO2
molecular_weight: 339.5 g/mol
exact_mass: 339.219829168 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 9
heavy_atom_count: 25
topological_polar_surface_area: 38.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Noracymethadol is a diarylmethane.
chembl: NORACYMETHADOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Noracymethadol (INN) is a synthetic opioid analgesic related to methadone that was never marketed. In a clinical trial of postpartum patients it was reported to produce analgesia comparable to that of morphine but with less nausea, dizziness, and drowsiness. Other side effects included salivation, ataxia, and respiratory depression that was reversible by naloxone. Similarly to many of its analogues, noracymethadol is a Schedule I controlled substance in the United States with an ACSCN of 9633 and 2013 annual manufacturing quota of 12 grammes.  and is also controlled internationally under the United Nations Single Convention on Narcotic Drugs of 1961.  The salts known are the gluconate (free base conversion ratio 0.633) and hydrochloride (0.903).
Noracymethadol is an acetyl ester of methadol and it can be said with some precision that it is either the heroin or 6-monoacetylmorphine analogue of methadol, and being a methadol it exhibits optical isomerism.  The other methadols (acetylmethadol, methadol &c) have at least four optical isomers (see Orlaam).
Compound: (1R,3R,6R)-6-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,3-diol
SMILES: O(c1cc(ccc1)[C@]2(O)[C@H](CC[C@H](C2)O)CN(C)C)C
InChIKey: LQJLLAOISDVBJM-FMKPAKJESA-N
Synonyms: (1R,3R,6R)-6-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,3-diol, (1R,3R,6R)-6-((Dimethylamino)methyl)-1-(3-methoxyphenyl)cyclohexane-1,3-diol, Axomadol (USAN/INN), SCHEMBL354364, SCHEMBL29966269, CS-0459752, NS00123266, D03219, Q4830661, 433686-04-5
Theoretical properties:
molecular_formula: C16H25NO3
molecular_weight: 279.37 g/mol
exact_mass: 279.18344366 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 20
topological_polar_surface_area: 52.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: NALMEXONE
SMILES: O=C1[C@@H]2Oc3c(O)ccc4c3[C@]25[C@](O)([C@H](N(CC=C(C)C)CC5)C4)CC1
InChIKey: OHKCLOQPSLQCQR-MBPVOVBZSA-N
Synonyms: NALMEXONE, Nalmexonum, Nalmexona, Nalmessone, 16676-26-9, AIB278UKIG, DTXSID80168172, 4,5-Epoxy-3,14-dihydroxy-17-(3-methyl-2-butenyl)morphinan-6-one, RefChem:164453, DTXCID6090663, Nalmexone [INN], Nalmessone [DCIT], Nalmexonum [INN-Latin], Nalmexona [INN-Spanish], UNII-AIB278UKIG, UM 592, SCHEMBL156232, CHEMBL2111160, 7,8-Dihydro-14-hydroxy-N-(3-methyl-2-butenyl)normorphinone, 4,5alpha-Epoxy-3,14-dihydroxy-N-(3-methyl-2-butenyl)-6-morphinanon, (4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-(3-methylbut-2-enyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one, 7,7a,8,9-Tetrahydro-3,7a-dihydroxy-12-(3-methyl-2-butenyl)-6H-8,9c-iminoethanophenantro(4,5-bcd)furan-5(4alphaH)-on, NS00124044, Q6961001, 3,14-Dihydroxy-17-(3-methylbut-2-en-1-yl)-5alpha-4,5-epoxymorphinan-6-one, 4,5.ALPHA.-EPOXY-3,14-DIHYDROXY-17-(3-METHYL-2-BUTENYL)MORPHINAN-6-ONE, MORPHINAN-6-ONE, 4,5-EPOXY-3,14-DIHYDROXY-17-(3-METHYL-2-BUTENYL)-(5.ALPHA.)-, Morphinan-6-one, 4,5-epoxy-3,14-dihydroxy-17-(3-methyl-2-butenyl)-. (5alpha)-
Theoretical properties:
molecular_formula: C21H25NO4
molecular_weight: 355.4 g/mol
exact_mass: 355.17835828 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 26
topological_polar_surface_area: 70 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: NALMEXONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Nalmexone (INN; also known as nalmexone hydrochloride (USAN) or by the development codes EN-1620A and UM-592) is a semisynthetic, opioid partial agonist or mixed agonist-antagonist with both analgesic and narcotic antagonist properties that was never marketed. In clinical studies it was found to have comparable analgesic efficacy to morphine, though with several-fold reduced potency. In addition, nalmexone's side effects, the most common of which were sleepiness and sweating, were reported to be similar to those of morphine, albeit with a noticeably higher degree of incidence.
Compound: Nalorphine dinicotinate
SMILES: O=C(Oc1c2O[C@H]3[C@@H](OC(=O)c4cnccc4)C=C[C@@H]5[C@]63c2c(C[C@H]5N(CC=C)CC6)cc1)c7cnccc7
InChIKey: BFYWWTIGNJJAHF-LTQSXOHQSA-N
Synonyms: Nalorphine dinicotinate, N-Allylnormorphine dinicotinate, 3194-25-0, DTXSID30953838, RefChem:164456, DTXCID001381879, Nimelan, Normorphine, N-allyl-, dinicotinate, Morphinan-3,6-alpha-diol, 17-allyl-7,8-didehydro-4,5alpha-epoxy-, dinicotinate (ester), Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-(2-propenyl)-, bis(3-pyridinecarboxylate) (ester), (5alpha,6alpha)-, SCHEMBL264122, [(4R,4aR,7S,7aR,12bS)-3-prop-2-enyl-9-(pyridine-3-carbonyloxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pyridine-3-carboxylate
Theoretical properties:
molecular_formula: C31H27N3O5
molecular_weight: 521.6 g/mol
exact_mass: 521.19507097 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 8
heavy_atom_count: 39
topological_polar_surface_area: 90.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Nalorphine dinicotinate (trade name Nimelan), also known as N-allylnormorphine dinicotinate, dinicotinoylnalorphine, or niconalorphine, is a semisynthetic, mixed opioid agonist-antagonist which is described as a narcotic antagonist but may produce limited analgesia and sedation at higher doses in opioid naive patients (with limited euphoria and dependence liability). It is the 3,6-dinicotinate ester of nalorphine, and is therefore the nalorphine analogue of nicomorphine (which is the 3,6-dinicotinate ester of morphine).
As nalorphine dinicotinate is only regulated at the Rx (prescription required) drug, it would be legal to possess with a valid prescription should a patient manage to acquire it.
Compound: Hel 13-5 trifluoroacetate salt H-Lys-Leu-Leu-Lys-Leu-Leu-Leu-Lys-Leu-Trp-Leu-Lys-Leu-Leu-Lys-Leu-Leu-Leu-OH trifluoroacetate salt
SMILES: O=C1CC23c4c(O)cccc4CC(C2CC1)N(CC5CC5)CC3
InChIKey: ORMBBVGVPWUEMQ-UHFFFAOYSA-N
Synonyms: Hel 13-5 trifluoroacetate salt H-Lys-Leu-Leu-Lys-Leu-Leu-Leu-Lys-Leu-Trp-Leu-Lys-Leu-Leu-Lys-Leu-Leu-Leu-OH trifluoroacetate salt, CHEMBL33216, H-KLLKLLLKLWLKLLKLLL-OH, Hel 13-5 trifluoroacetate salt, FH110133, H-Lys-Leu-Leu-Lys-Leu-Leu-Leu-Lys-Leu-Trp-Leu-Lys-Leu-Leu-Lys-Leu-Leu-Leu-OH
Theoretical properties:
molecular_formula: C20H25NO2
molecular_weight: 311.4 g/mol
exact_mass: 311.188529040 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 23
topological_polar_surface_area: 40.5 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.
Compound: Nafoxadol
SMILES: O1C2(OCC1CNC2)c3cc4c(cccc4)cc3
InChIKey: CQBDDBLIDNKCRV-UHFFFAOYSA-N
Synonyms: Nafoxadol, 84145-90-4, Nafoxadol [INN], 5-naphthalen-2-yl-6,8-dioxa-3-azabicyclo[3.2.1]octane, EO8XJ1O0JY, 5-(2-Naphthyl)-6,8-dioxa-3-azabicyclo(3.2.1)octane, Nafoxadolum, UNII-EO8XJ1O0JY, SCHEMBL2110071, CHEMBL2106826, DTXSID70868795, NS00120788, Q6958199, 5-(NAPHTHALEN-2-YL)-6,8-DIOXA-3-AZABICYCLO[3.2.1]OCTANE
Theoretical properties:
molecular_formula: C15H15NO2
molecular_weight: 241.28 g/mol
exact_mass: 241.110278721 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 18
topological_polar_surface_area: 30.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: NAFOXADOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Nafoxadol (INN) is an analgesic drug which was never marketed.
Compound: Methade
SMILES: N(C(CC(c1ccccc1)(c2ccccc2)CCC)C)(C)C
InChIKey: MCFVCWVAZLRHPN-UHFFFAOYSA-N
Synonyms: Methade, DTXSID901030352, RefChem:1089027, DTXCID001515446, Q6823550
Theoretical properties:
molecular_formula: C21H29N
molecular_weight: 295.5 g/mol
exact_mass: 295.229999929 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 7
heavy_atom_count: 22
topological_polar_surface_area: 3.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Methade, or 6-(dimethylamino)-4,4-diphenylheptane, is the parent compound of the methadone and methadol series of opioid analgesics:
Compound: 2-Norbornanecarbonitrile
SMILES: N#CC1C2CC(C1)CC2
InChIKey: GAHKEUUHTHVKEA-UHFFFAOYSA-N
Synonyms: 2-Norbornanecarbonitrile, Bicyclo[2.2.1]heptane-2-carbonitrile, 2234-26-6, Norbornane-2-carbonitrile, 2-cyanonorbornane, Bicyclo(2.2.1)heptane-2-carbonitrile, EINECS 218-782-9, 57U33ASF4X, DTXSID90870431, RefChem:854703, DTXCID40818626, 218-782-9, exo-Bicyclo(2.2.1)heptane-2-carbonitrile, endo-Bicyclo(2.2.1)heptane-2-carbonitrile, exo-Bicyclo[2.2.1]heptane-2-carbonitrile, endo-Bicyclo[2.2.1]heptane-2-carbonitrile, Bicyclo[2.2.1]heptane-2-carbonitrile (Endo Major), endo-2-Cyanobicyclo(2.2.1)heptane, 3211-87-8, 3211-90-3, UNII-57U33ASF4X, SCHEMBL74890, SCHEMBL2898275, SCHEMBL3825219, SCHEMBL7050465, 2-Cyano-bicyclo[2,2,1]heptane, GAHKEUUHTHVKEA-UHFFFAOYSA-N, NSC 46412, SBB008462, AKOS009159496, NS00048521, EN300-131202, G42220, Q4903816, Z1079179250
Theoretical properties:
molecular_formula: C8H11N
molecular_weight: 121.18 g/mol
exact_mass: 121.089149355 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 9
topological_polar_surface_area: 23.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Bicyclo[2.2.1]heptane-2-carbonitrile is an organic compound with the formula C7H11CN.  Two diastereomers exist, each of which is chiral.  All are colorless solids.  The mixture can be prepared by hydrocyanation of norbornene.