JAZL/ChemGist-CHON huggingface dataset:
Compound: Racemorphan
SMILES: Oc1cc2c(CC3N(C)CCC24C3CCCC4)cc1
InChIKey: JAQUASYNZVUNQP-UHFFFAOYSA-N
Synonyms: Racemorphan, Racemorfano, Racemorphane, IDS-NR-003, NU-2206, Racemorphanum, Antalgin, NU 2206, DTXSID301016136, RefChem:1093908, DTXCID301474275, 206-048-0, 297-90-5, Cetarin, dl-3-Hydroxy-N-methylmorphinan, Dromoran, Methorphinan, N-Methyl-3-hydroxymorphinan, Orphan, Racemic dromoran, V7R79HN3XD, Lemoran (Salt/Mix), Levo-Dromoran (Salt/Mix), DL-morphan, Morphinan-3-ol, 17-methyl-, (+/-)-, SCHEMBL46201, CHEMBL20803, (+)-cis-1,3,4,9,10,10a-Hexahydro-11-methyl-2H-10,4a-iminoethanophenanthren-6-ol, JAQUASYNZVUNQP-UHFFFAOYSA-N, (+)-3-Hydroxy-17-methylmorphinan, BDBM50003571, Morphinan-3-ol, 17-methyl-, (.+/-.)-, L000750, Q4347361, (-)-3-Hydroxy-N-methylmorphinan hydrochloride (levorphanol), 17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-4-ol, 17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
Theoretical properties:
molecular_formula: C17H23NO
molecular_weight: 257.37 g/mol
exact_mass: 257.177964357 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 19
topological_polar_surface_area: 23.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: RACEMORPHAN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Racemorphan, or morphanol, is the racemic mixture of the two stereoisomers of 17-methylmorphinan-3-ol, each with differing pharmacology and effects:

Dextrorphan –  an antitussive and  dissociative hallucinogen (NMDA receptor antagonist)
Levorphanol –  an opioid analgesic
Its analgesic activity is intermediate between Dextrorphan and Levorphanol.
Racemorphan itself is under international control per the Single Convention on Narcotic Drugs 1961 and is therefore listed as a Schedule II Narcotic controlled substance in the US Controlled Substances Act 1970; it has an ACSCN of 9733 and in 2014 it had an aggregate annual manufacturing quota of zero.  The salts in use are hydrobromide (free base conversion ratio  0.741), hydrochloride (0.876), and tartrate (0.632).
Compound: 2-Azabicyclo[3.3.1]nonane
SMILES: N1C2CC(CCC2)CC1
InChIKey: ZPAPCUKKKOSLPZ-UHFFFAOYSA-N
Synonyms: 2-Azabicyclo[3.3.1]nonane, 280-66-0, DTXSID20487415, 2-Azabicyclo(3.3.1)nonane, RefChem:1062273, DTXCID101011330, Morphan, SCHEMBL1206660, SCHEMBL1545427, SCHEMBL2162512, SCHEMBL4125310, SCHEMBL9470654, AKOS006352855, EN300-1664871, Q6913355
Theoretical properties:
molecular_formula: C8H15N
molecular_weight: 125.21 g/mol
exact_mass: 125.120449483 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 9
topological_polar_surface_area: 12 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Anabasine is a pyridine and piperidine alkaloid found in the tree tobacco (Nicotiana glauca) plant, as well as in tree tobacco's close relative the common tobacco plant (Nicotiana tabacum). It is a structural isomer of, and chemically similar to, nicotine. It has been used as an insecticide.
Anabasine is present in trace amounts in tobacco smoke, and can be used as an indicator of a person's exposure to tobacco smoke.
Compound: 4,5beta-Dihydrocortisone
SMILES: O=C1[C@@H]2[C@@]3([C@@H](CC(=O)CC3)CC[C@H]2[C@@H]4CC[C@]([C@]4(C1)C)(O)C(=O)CO)C
InChIKey: YCLWEYIBFOLMEM-FNLRALKVSA-N
Synonyms: 4,5beta-Dihydrocortisone, RefChem:1069417, 5beta-Dihydrocortisone, 68-54-2, 5-Dihydrocortisone, 5|A-Dihydrocortisone, 17alpha,21-Dihydroxy-5beta-pregnane-3,11,20-trione, 17,21-dihydroxy-5beta-pregnane-3,11,20-trione, 5beta-Pregnane-17alpha,21-diol-3,11,20-trione, (5R,8S,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione, 5b-Dihydrocortisone, 6F8SZ90823, C05469, 5-BETA-DIHYDROCORTISONE, 5.beta.-Dihydrocortisone, Dihydrocortisone, (5beta)-, UNII-6F8SZ90823, DTXSID70987415, 5??-Dihydrocortisone, 4,5-b-dihydrocortisone, (5beta)-dihydrocortisone, 4,5-beta-dihydrocortisone, Pregnane-3,11,20-trione, 17,21-dihydroxy-, (5.beta.)-, SCHEMBL727920, 5beta-Pregnan-17alpha,21-dihydroxy-3,11,20-trione, orb1690342, CHEBI:18093, HY-N8549, LMST02030095, AKOS027381340, DIHYDROCORTISONE, (5.BETA.)-, CS-0146461, H49747, 17,21-dihydroxy-5b-pregnane-3,11,20-trione, 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione, 17,21-dihydroxy-5-beta-pregnane-3,11,20-trione, Q5276425, Pregnane-3,11,20-trione, 17,21-dihydroxy-, (5beta)-, (5.BETA.)-17,21-DIHYDROXYPREGNANE-3,11,20-TRIONE, 17,21-DIHYDROXY-5.BETA.-PREGNANE-3,11,20-TRIONE, 5.BETA.-PREGNAN-3,11,20-TRIONE-17.ALPHA.,21-DIOL, 5.BETA.-PREGNANE-3,11,20-TRIONE, 17,21-DIHYDROXY-, 17.ALPHA.,21-DIHYDROXY-5.BETA.-PREGNANE-3,11,20-TRIONE
Theoretical properties:
molecular_formula: C21H30O5
molecular_weight: 362.5 g/mol
exact_mass: 362.20932405 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: 91.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 17,21-dihydroxy-5beta-pregnane-3,11,20-trione is a 4,5-dihydrocortisone that has beta- configuration at position 5. It is a primary alpha-hydroxy ketone, a tertiary alpha-hydroxy ketone, a 3-oxo-5beta-steroid and a 4,5-dihydrocortisone.
chebi: A 4,5-dihydrocortisone that has β- configuration at position 5.
Compound: Diisoheptyl phthalate
SMILES: O=C(OCCCCC(C)C)c1c(C(=O)OCCCCC(C)C)cccc1
InChIKey: RKELNIPLHQEBJO-UHFFFAOYSA-N
Synonyms: Diisoheptyl phthalate, 41451-28-9, Di-(5-methylhexyl)phthalate, D-5-Mhp, bis(5-methylhexyl) benzene-1,2-dicarboxylate, 9JJP9B98FG, JAYFLEX 77, 1,2-Benzenedicarboxylic acid, diisoheptyl ester, DTXSID70872296, RefChem:587831, 1,2-bis(5-methylhexyl) benzene-1,2-dicarboxylate, DTXCID101476720, Diisoheptylphthalate, 90937-19-2, Bis(5-methylhexyl) phthalate, Phthalic acid, bis-5-methylhexyl ester, starbld0030002, DSSTox_CID_9017, UNII-9JJP9B98FG, Di-Iso- Heptyl- Phthalates, DSSTox_RID_78662, DSSTox_GSID_29017, SCHEMBL36588, Bis(5-methylhexyl) phthalate #, CHEMBL1893293, SCHEMBL29687185, DTXSID30872297, MSK1137, Tox21_200941, AKOS025295308, NCGC00164154-01, NCGC00164154-02, NCGC00258495-01, CAS-71888-89-6, NS00062095, NS00127453, Diheptyl phthalate (Mixture of branched chain isomers), 1,2-BENZENEDICARBOXYLIC ACID, 1,2-DIISOHEPTYL ESTER, 1,2-Benzenedicarboxylic acid, bis(5-methylhexyl) ester (9CI); Phthalic acid, bis(5-methylhexyl) ester (7CI); Bis(5-methylhexyl) phthalate; Diisoheptyl phthalate
Theoretical properties:
molecular_formula: C22H34O4
molecular_weight: 362.5 g/mol
exact_mass: 362.24570956 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 14
heavy_atom_count: 26
topological_polar_surface_area: 52.6 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: Phthalates (US:  UK: ), or phthalate esters, are esters of phthalic acid. They are mainly used as plasticizers, i.e., substances added to plastics to increase their flexibility, transparency, durability, and longevity. They are used primarily to soften polyvinyl chloride (PVC). While phthalates are commonly used as plasticizers, not all plasticizers are phthalates. The two terms are specific, unique, and not used interchangeably.
Lower-molecular-weight phthalates are typically replaced in many products in the United States, Canada, and European Union over health concerns. They are being replaced by higher molecular-weight phthalates as well as non-phthalic plasticizers.
Phthalates are commonly ingested in small quantities via the diet. One of the most commonly known phthalates is bis(2-ethylhexyl) phthalate (DEHP). In many countries  DEHP is regulated as a toxin, and is banned from use in broad categories of consumer goods, such as cosmetics, children's toys, medical devices, and food packaging.
There are numerous forms of phthalates not regulated by governments.
Compound: 2,6-Di-tert-butylpyridine
SMILES: n1c(cccc1C(C)(C)C)C(C)(C)C
InChIKey: UWKQJZCTQGMHKD-UHFFFAOYSA-N
Synonyms: 2,6-Di-tert-butylpyridine, 585-48-8, Pyridine, 2,6-bis(1,1-dimethylethyl)-, OI9LF0H4MM, EINECS 209-557-6, 2,6-Bis(1,1-dimethylethyl)pyridine, NSC-175805, DTXSID80207217, NSC 175805, 2,6-DI-TERT-BUTYLPYRIDINE [MI], RefChem:445275, DTXCID80129708, 2,6Bis(1,1dimethylethyl)pyridine, 209-557-6, 2,6-ditert-butylpyridine, 2,6-di-t-Butylpyridine, MFCD00006306, 2,6-DI-T-BUTYL PYRIDINE, 2,6-di-tert-butyl-pyridine, 2,6-Di-tert-butyl pyridine, 2,6-Bis(tert-butyl)pyridine, 2,6-Di(tert-butyl)pyridine, 2,6-Di-tert-butylpyridine, 96%, 2,6-Bis(1,1-dimethylethyl)pyridine; NSC 175805, UNII-OI9LF0H4MM, 2,6,-di-tert-butylpyridine, Pyridine, 2,6-di-tert-butyl-, NSC175805, 2,6-ditertbutylpyridine, 2.6-di-t-butylpyridine, 2,6di-tert-butylpyridine, 2,6-di-tert-butylpyridin, Pyridine,6-di-tert-butyl-, 2,6-di-tert.-butylpyridine, SCHEMBL42955, 2,6-di-tertiarybutylpyridine, 2,6-ditertiary-butylpyridine, pyridine, 2,6-di-t-butyl-, 2, 6-di-tert-butyl pyridine, 2,6-di-(tert-butyl)pyridine, 2,6-(t-C4H9)2-pyridine, UWKQJZCTQGMHKD-UHFFFAOYSA-, CHEBI:183988, BBL103509, STL557319, Pyridine,6-bis(1,1-dimethylethyl)-, 2,6-Di-tert-butylpyridine, >=97%, AKOS015892288, CS-W004777, FD60908, DS-18353, SY009796, DB-020254, D1804, NS00000667, ST50307529, EN300-195074, F237111, Q4596803, InChI=1/C13H21N/c1-12(2,3)10-8-7-9-11(14-10)13(4,5)6/h7-9H,1-6H3
Theoretical properties:
molecular_formula: C13H21N
molecular_weight: 191.31 g/mol
exact_mass: 191.167399674 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 14
topological_polar_surface_area: 12.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.03 [mmHg]
Descriptions:
pubchem: 2,6-di-tert-butylpyridine is a member of pyridines.
wikipedia: 2,6-Di-tert-butylpyridine is an organic compound with the formula (Me3C)2C5H3N.  This colourless, oily liquid is derived from pyridine by replacement of the two H atoms with tert-butyl groups.   It is a hindered base.  For example, it can be protonated, but it does not form an adduct with boron trifluoride.
Compound: Panaxatriol
SMILES: O1[C@@]([C@@H]2[C@@H]3[C@@]([C@]4([C@@H]([C@@]5([C@H](C([C@@H](O)CC5)(C)C)[C@@H](C4)O)C)C[C@H]3O)C)(C)CC2)(CCCC1(C)C)C
InChIKey: QFJUYMMIBFBOJY-UXZRXANASA-N
Synonyms: Panaxatriol, 32791-84-7, 9F5B25FDDG, NSC-308880, (3S,5R,6R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-PENTAMETHYL-17-((2R)-2,6,6-TRIMETHYLOXAN-2-YL)-2,3,5,6,7,9,11,12,13,15,16,17-DODECAHYDRO-1H-CYCLOPENTA(A)PHENANTHRENE-3,6,12-TRIOL, (3S,5R,6R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol, RefChem:169824, (3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-((2R)-2,6,6-trimethyloxan-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthrene-3,6,12-triol, (3 beta,6 alpha,12 beta,20R)-20,25-epoxydammarane-3,6,12-triol, MFCD00210541, (3S,5R,6R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyltetrahydropyran-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol, Panaxtriol, (3beta,6alpha,12beta,20R)-20,25-Epoxydammarane-3,6,12-triol, UNII-9F5B25FDDG, DTXSID60954454, Dammarane-3,6,12-triol, 20,25-epoxy-, (3ss,6ss,12ss,20R)-; Dammarane-3ss,6ss,12ss-triol, 20,25-epoxy-, (20R)- (8CI); Panaxatriol (7CI); (3ss,6ss,12ss,20R)-20,25-Epoxydammarane-3,6,12-triol; NSC 308880, NSC 308880, SCHEMBL467026, CHEMBL3391893, CHEBI:169087, BDBM604162, HY-N0597, s3847, US11660306, Example Panaxatriol, AKOS025311478, AC-8023, CCG-269510, CS-3847, FP09977, Q6635318, (20R)-20,25-EPOXYDAMMARANE-3BETA,6BETA,12BETA-TRIOL, (20R)-20,25-EPOXYDAMMARANE-3.BETA.,6.BETA.,12.BETA.-TRIOL, Dammarane-3,6,12-triol, 20,25-epoxy-, (3.beta.,6.beta.,12.beta.,20R)-
Theoretical properties:
molecular_formula: C30H52O4
molecular_weight: 476.7 g/mol
exact_mass: 476.38656014 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 34
topological_polar_surface_area: 69.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Panaxatriol is a triterpenoid saponin.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Panaxatriol is an organic compound that is an aglycone of ginsenosides, a group of steroid glycosides. It is a dammarane-type tetracyclic triterpene sapogenin found in ginseng (Panax ginseng) and in notoginseng (Panax pseudoginseng).  It is formed by the dehydration of protopanaxatriol.
Compound: (20S)-Protopanaxadiol
SMILES: O[C@]([C@@H]1[C@@H]2[C@@]([C@]3([C@@H]([C@@]4([C@H](C([C@@H](O)CC4)(C)C)CC3)C)C[C@H]2O)C)(C)CC1)(CCC=C(C)C)C
InChIKey: PYXFVCFISTUSOO-HKUCOEKDSA-N
Synonyms: (20S)-Protopanaxadiol, 30636-90-9, 20-Epiprotopanaxadiol, 20(S)-APPD, MR8AEF5T1N, dammar-24-ene-3beta,12beta,20-triol, Dammar-24-ene-3,12,20-triol, (3beta,12beta)-, UNII-MR8AEF5T1N, (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol, CHEBI:75950, 24-dammarene-3beta,12beta,20S-triol, dammar-24-ene-3beta,12beta,20S-triol, (20S)-protopanaxadiol-type ginsenoside aglycone, DAMMAR-24-ENE-3.BETA.,12.BETA.,20-TRIOL, DAMMAR-24-ENE-3,12,20-TRIOL, (3.BETA.,12.BETA.)-, (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-((2S)-2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthrene-3,12-diol, RefChem:68637, 20(S)-protopanaxadiol, MFCD12032048, (20S)-Protopanaxdiol, CHEMBL375563, CHEMBL280986, Protopanasadiol, Dammar-24-ene-3ss,12ss,20-triol; (20S)-Protopanaxadiol; 20(S)-APPD; 20-Epiprotopanaxadiol; (3ss,12ss)-Dammar-24-ene-3,12,20-triol;, 20(S)Protopanaxdiol, (20S)-Protopanaxadiol?, orb1305007, orb3139150, SCHEMBL12935864, DTXSID10952905, PYXFVCFISTUSOO-HKUCOEKDSA-N, HMS3885P20, HMS6019D08, HY-N0797, Protopanaxadiol, analytical standard, BDBM50077655, BDBM50423990, s4746, STL570266, AKOS015895042, CCG-269342, EBC-615940, FP73801, (1S,3aR,3bR,5aR,7S,9aR,9bR,11R,11aR)-1-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-7,11-diol, AS-63537, DA-59474, SY224487, P2651, S-111, C20715, (3beta,12beta)-dammar-24-ene-3,12,20-triol, Dammar-24-ene-3,12,20-triol, (3|A,12|A)-, Q7252079, BRD-K60005752-001-01-9, (3I(2),12I(2))-Dammar-24-ene-3,12,20-triol, (3.BETA.,12.BETA.)-DAMMAR-24-ENE-3,12,20-TRIOL, (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(1S)-1-hydroxy-1,5-dimethyl-hex-4-enyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol, (3S,8R,10R,12R,14R)-17-((S)-1-Hydroxy-1,5-dimethyl-hex-4-enyl)-4,4,8,10,14-pentamethyl-hexadecahydro-cyclopenta[a]phenanthrene-3,12-diol
Theoretical properties:
molecular_formula: C30H52O3
molecular_weight: 460.7 g/mol
exact_mass: 460.39164552 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 33
topological_polar_surface_area: 60.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: (20S)-protopanaxadiol is a diastereomer of protopanaxadiol in which the 20-hydroxy substituent has been introduced at the pro-S position.
chebi: A diastereomer of protopanaxadiol in which the 20-hydroxy substituent has been introduced at the <em>pro</em>-<i>S</i> position.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Dammarane
SMILES: [C@@]12([C@]3([C@@H]([C@@H]([C@@H](CCCC(C)C)C)CC3)CC[C@@H]1[C@@]4([C@H](C(CCC4)(C)C)CC2)C)C)C
InChIKey: OORMXZNMRWBSTK-LGFJJATJSA-N
Synonyms: Dammarane, CHEBI:36488, DTXSID20969680, RefChem:130851, DTXCID001397230, 545-22-2, (5S,8R,9R,10S,13R,14R,17R)-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene, SCHEMBL333437, C22609, Q5212679
Theoretical properties:
molecular_formula: C30H54
molecular_weight: 414.7 g/mol
exact_mass: 414.422551722 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 5
heavy_atom_count: 30
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Dammarane is a triterpene, a steroid and a terpenoid fundamental parent.
wikipedia: Dammarane is a tetracyclic triterpene found in sapogenins (forming triterpenoid saponins) like those of ginseng (ginsenosides: panaxatriol and protopanaxadiol).  Compounds of the series were first isolated from and named after dammar resin, a natural resin from the tropical trees of the dipterocarp family.
Compound: Noribogaine
SMILES: Oc1cc2c([nH]c3c2CCN4C[C@H]5C[C@@H]3[C@@H]4[C@H](C5)CC)cc1
InChIKey: RAUCDOKTMDOIPF-RYRUWHOVSA-N
Synonyms: Noribogaine, (-)-Noribogaine, Ibogamin-12-ol, 481-88-9, CHEBI:146264, DTXSID90963998, RefChem:905569, DTXCID201391719, 12-hydroxy-ibogamine, 12-Hydroxyibogamine, 12-OH-ibogamine, 87T5QTN9SK, Ibogaine, O-demethyl-, J666.099A, O-Demethylibogaine, O-Noribogaine, O-desmethylibogaine, (1R,15R,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol, 5beta-Ibogamin-12-ol, (18R)-ibogamine-12-ol, SCHEMBL116220, orb2814876, SCHEMBL29929979, Q7051224, (6R,6aS,7S,9R,11S)-7-ethyl-6,6a,7,8,9,10,12,13-octahydro-5H-6,9-methanopyrido[1',2':1,2]azepino[4,5-b]indol-2-ol
Theoretical properties:
molecular_formula: C19H24N2O
molecular_weight: 296.4 g/mol
exact_mass: 296.188863393 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 22
topological_polar_surface_area: 39.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Noribogaine is an organic heteropentacyclic compound that is ibogamine in which the indole hydrogen para to the indole nitrogen has been replaced by a hydroxy group. It is the primary (and long-lived) metabolite of ibogaine, the psychoactive indole alkaloid found in the African rainforest shrub Tabernanthe iboga. It has a role as a psychotropic drug, a serotonin uptake inhibitor, a kappa-opioid receptor agonist and a NMDA receptor antagonist. It is an organic heteropentacyclic compound, a secondary amino compound, a tertiary amino compound and a monoterpenoid indole alkaloid. It is functionally related to an ibogaine. It is a conjugate base of a noribogaine(1+).
chebi: An organic heteropentacyclic compound that is ibogamine in which the indole hydrogen <em>para</em> to the indole nitrogen has been replaced by a hydroxy group. It is the primary (and long-lived) metabolite of ibogaine, the psychoactive indole alkaloid found in the African rainforest shrub <em>Tabernanthe iboga</em>.
wikipedia: Noribogaine, also known as O-desmethylibogaine or 12-hydroxyibogamine, is the principal psychoactive metabolite of the oneirogen ibogaine. It may be involved in the potential  antiaddictive effects of ibogaine and ibogaine-containing plant extracts, such as Tabernanthe iboga.
The drug appears to have a complex mechanism of action, with many different observed activities. Some of its most potent actions is atypical κ-opioid receptor agonism and serotonin reuptake inhibition. Noribogaine has potent psychoplastogenic effects similarly to ibogaine.
Noribogaine was first described in the scientific literature by 1958 and was first identified as a metabolite of ibogaine in 1995. It was first studied in humans in 2015.
Compound: Bremazocine
SMILES: Oc1cc2c(C[C@H]3N(CC4(O)CC4)CC[C@@]2(C3(C)C)CC)cc1
InChIKey: ZDXGFIXMPOUDFF-XLIONFOSSA-N
Synonyms: Bremazocine, (-)-Bremazocine, 75684-07-0, Bremazocine, (-)-, DTXSID001317125, 2-(1-Hydroxy-cyclopropylmethyl)-5-ethyl-9,9-dimethyl-2'-hydroxy-6,7-benzomorphan, FDR3CJ69GC, CHEBI:3171, ISF76M2DBE, Bremazocina, 2,6-Methano-3-benzazocin-8-ol, 6-ethyl-1,2,3,4,5,6-hexahydro-3-((1-hydroxycyclopropyl)methyl)-11,11-dimethyl-, (2R)-, bremazocinum, RefChem:905539, DTXCID401746942, (1S,9R)-1-ethyl-10-[(1-hydroxycyclopropyl)methyl]-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol, 2,6-methano-3-benzazocin-8-ol, 6-ethyl-1,2,3,4,5,6-hexahydro-3-[(1-hydroxycyclopropyl)methyl]-11,11-dimethyl-, (2R,6S)-, SureCN157210, SCHEMBL157210, CHEMBL606367, GTPL1603, orb1700959, EX-A14899, PDSP1_001586, PDSP2_001570, AKOS040748057, CS-0107342, Q27075484, (2R,6S)-6-Ethyl-1,2,3,4,5,6-hexahydro-3-[(1-hydroxycyclopropyl)methyl]-11,11-dimethyl-2,6-methano-3-benzazocin-8-ol, (2R,6S)-6-Ethyl-3-[(1-hydroxycyclopropyl)methyl]-11,11-dimethyl-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocin-8-ol, 2,6-Methano-3-benzazocin-8-ol, 6-ethyl-1,2,3,4,5,6-hexahydro-3-((1-hydroxycyclopropyl)methyl)-11,11-dimethyl-,(2R)-, 2,6-Methano-3-benzazocin-8-ol, 6-ethyl-1,2,3,4,5,6-hexahydro-3-[(1-hydroxycyclopropyl)methyl]-11,11-dimethyl-, (2R,6S)- (9CI)
Theoretical properties:
molecular_formula: C20H29NO2
molecular_weight: 315.4 g/mol
exact_mass: 315.219829168 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 23
topological_polar_surface_area: 43.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Bremazocine is a benzazocine.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Bremazocine is a κ-opioid receptor agonist related to pentazocine. It has potent and long-lasting analgesic and diuretic effects. It has 200 times the activity of morphine, but appears to have no addictive properties and does not depress breathing. The crystal structure of bremazocine was determined in 1984
Compound: 2H-1,4-diazepine
SMILES: N=1C=CC=NCC1
InChIKey: JTDPQPJEFUAAGO-UHFFFAOYSA-N
Synonyms: 2H-1,4-diazepine, UG2PHR6ZJX, 334-23-6, SCHEMBL222491, Q4545696
Theoretical properties:
molecular_formula: C5H6N2
molecular_weight: 94.11 g/mol
exact_mass: 94.053098200 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 7
topological_polar_surface_area: 24.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 1,4-Diazepine is a diazepine which has been synthesised using a variety of methods. It is a core element in the structure of benzodiazepines and thienodiazepines.