JAZL/ChemGist-CHON huggingface dataset:
Compound: Dioxaphetyl butyrate
SMILES: O=C(OCC)C(c1ccccc1)(c2ccccc2)CCN3CCOCC3
InChIKey: LQGIXNQCOXNCRP-UHFFFAOYSA-N
Synonyms: Dioxaphetyl butyrate, Spasmoxal, Amidalgon, Spasmoxale, 467-86-7, Butirato de dioxafetilo, Butyrate de dioxaphetyl, Dioxaphetyli butyras, Diossafetile butirrato, Acscn-9621, Butyrate de dioxaphetyl [INN-French], UNII-G751H98FY4, Diossafetile butirrato [DCIT], IDS-ND-015, Dioxaphetyl butyrate [INN:BAN], Dioxaphetyli butyras [INN-Latin], G751H98FY4, EINECS 207-402-7, ETHYL 4-MORPHOLINO-2,2-DIPHENYLBUTYRATE, Butirato de dioxafetilo [INN-Spanish], DIOXAPHETYL BUTYRATE [MI], Ethyl alpha,alpha-diphenyl-4-morpholinebutyrate, DTXSID20196914, 2,2-Diphenyl-4-morpholinobuttersaeureethylester, DIOXAPHETYL BUTYRATE [INN], 4-Morpholinebutanoic acid, .alpha.,.alpha.-diphenyl-, ethyl ester, Ethyl 4-(morpholin-4-yl)-2,2-diphenylbutanoate, Ethyl .alpha.,.alpha.-diphenyl-4-morpholinebutyrate, Dioxaphetyl butyrate (INN), Dioxaphetyli butyras (INN-Latin), 4-Morpholinebutanoic acid, alpha,alpha-diphenyl-, ethyl ester, 4-Morpholinebutyric acid, alpha,alpha-diphenyl-, ethyl ester, 4-Morpholinebutyric acid, .alpha.,.alpha.-diphenyl-, ethyl ester, Butyrate de dioxaphetyl (INN-French), Butirato de dioxafetilo (INN-Spanish), dioxaphAtyl, RefChem:134573, DTXCID60119405, 207-402-7, 66859-50-5, LQGIXNQCOXNCRP-UHFFFAOYSA-N, Dioxaphetylbutyrat, SCHEMBL24240, DEA No. 9621, CHEMBL2106284, CHEBI:135489, DB01475, NS00031635, D12699, Ethyl 4-(4-morpholinyl)-2,2-diphenylbutanoate #, Q5279649
Theoretical properties:
molecular_formula: C22H27NO3
molecular_weight: 353.5 g/mol
exact_mass: 353.19909372 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 8
heavy_atom_count: 26
topological_polar_surface_area: 38.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Dioxaphetyl butyrate is a diarylmethane.
chembl: DIOXAPHETYL BUTYRATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Dioxaphetyl butyrate (INN; trade names Amidalgon, Spasmoxal) is an opioid analgesic which is a diphenylacetic acid derivative, related to other open-chain opioid drugs such as dextropropoxyphene, levacetylmethadol (LAAM), lefetamine and dimenoxadol.
It produces similar effects to other opioids, including dependence, euphoria, analgesia, sedation, constipation, dizziness and nausea.
In the United States it is a Schedule I Narcotic controlled substance with an ACSCN of 9621 and a 2013 annual aggregate manufacturing quota of zero.
Compound: PROHEPTAZINE
SMILES: O=C(OC1(c2ccccc2)C(CN(C)CCC1)C)CC
InChIKey: ZXWAUWBYASJEOE-UHFFFAOYSA-N
Synonyms: PROHEPTAZINE, Dimepheprimine, Proheptazina, Proeptazina, Proheptazin, Proheptazinum, Propheptazine, Proeptazina [DCIT], Proheptazine [INN:BAN], Proheptazinum [INN-Latin], Proheptazina [INN-Spanish], UNII-S23189WW7E, IDS-NP-014, 1H-Azepin-4-ol, hexahydro-1,3-dimethyl-4-phenyl-, propanoate (ester), S23189WW7E, EINECS 201-006-8, PROHEPTAZINE [MI], PROHEPTAZINE [INN], Hexahydro-1,3-dimethyl-4-phenylazepin-4-ol propionate ester, DTXSID50861628, 1,3-Dimethyl-4-phenyl-4-propionyloxyazacycloheptane, Proheptazine (INN), WY-757, Azepin-4-ol, hexahydro-1,3-dimethyl-4-phenyl-, propionate, Proheptazinum (INN-Latin), Proheptazina (INN-Spanish), 1H-Azepin-4-ol, hexahydro-1,3-dimethyl-4-phenyl-, propanoate, 1H-Azepin-4-ol, hexahydro-1,3-dimethyl-4-phenyl-, propionate (ester), RefChem:176182, DTXCID60810526, 201-006-8, ZXWAUWBYASJEOE-UHFFFAOYSA-N, 77-14-5, 1,3-dimethyl-4-phenylazepan-4-yl propanoate, SCHEMBL25539, DEA No. 9643, CHEMBL2105382, NS00041006, D12677, 1,3-Dimethyl-4-phenyl-4-azepanyl propionate #, Q10639697
Theoretical properties:
molecular_formula: C17H25NO2
molecular_weight: 275.4 g/mol
exact_mass: 275.188529040 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 20
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: PROHEPTAZINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Proheptazine is an opioid analgesic related to pethidine. It was invented in the 1960s.
Proheptazine produces similar effects to other opioids, including analgesia, sedation, euphoria, dizziness and nausea.
In the United States it is a Schedule I Narcotic controlled substance with an ACSCN of 9643 and a 2013 annual aggregate manufacturing quota of zero. The salts in use are the citrate (free base conversion ratio 0.589), hydrobromide (0.773), and hydrochloride (0.883).
Compound: Metheptazine
SMILES: O=C(OC)C1(c2ccccc2)CC(N(C)CCC1)C
InChIKey: RAAFYFKWMRWOIT-UHFFFAOYSA-N
Synonyms: Metheptazine, 469-78-3, Metheptazine [INN], methyl 1,2-dimethyl-4-phenylazepane-4-carboxylate, 93X4R66P5A, Hexahydro-1,2-dimethyl-4-phenyl-4-azepinecarboxylic acid methyl ester, Metoheptazina, UNII-93X4R66P5A, Methyl 1,2-dimethyl-4-phenyl-4-azepanylcarboxylat, orb2815283, SCHEMBL2108005, CHEMBL2104520, DTXSID10861967, NS00124887, Q15409387
Theoretical properties:
molecular_formula: C16H23NO2
molecular_weight: 261.36 g/mol
exact_mass: 261.172878976 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 19
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: METHEPTAZINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Metheptazine is an opioid analgesic from the phenazepane family. It was developed by American Home Products in the 1950s.
Metheptazine produces similar effects to other opioids, including analgesia, sedation, dizziness and nausea.
Metheptazine is not listed as a controlled substance under the Controlled Substances Act 1970 in the United States.  The Canadian Controlled Drugs and Substances Act specifically excludes the phenazepine opioids metheptazine, ethoheptazine, and metethoheptazine from control.
Compound: Metethoheptazine
SMILES: O=C(OCC)C1(c2ccccc2)C(CN(C)CCC1)C
InChIKey: BOSULDNQDJLKKL-UHFFFAOYSA-N
Synonyms: Metethoheptazine, 509-84-2, ethyl 1,3-dimethyl-4-phenylazepane-4-carboxylate, Metethoheptazine [INN], S36J5ZY2TH, Metethoheptazinum, Hexahydro-1,3-dimethyl-4-phenyl-azepinecarboxylic acid ethyl ester, UNII-S36J5ZY2TH, Metetoheptazina, Wy 535, Wy-535, Ethyl 1,3-dimethyl-4-phenyl-4-azepanylcarboxylat, 1,3-Dimethyl-4-carbethoxy-4-phenylhexamethylenimin, orb2815643, SCHEMBL2107884, CHEMBL2105258, DTXSID30862077, FM171072, NS00120472, ethyl1,3-dimethyl-4-phenylazepane-4-carboxylate, Q15409390
Theoretical properties:
molecular_formula: C17H25NO2
molecular_weight: 275.4 g/mol
exact_mass: 275.188529040 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 20
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: METETHOHEPTAZINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Metethoheptazine (WY-535) is an opioid analgesic from the phenazepine family. It was invented in the 1960s.
Metethoheptazine produces similar effects to other opioids, including analgesia, sedation, dizziness and nausea.
Metethoheptazine is not listed as a controlled substance under the Controlled Substances Act 1970 in the United States.  The Canadian Controlled Drugs and Substances Act specifically excludes phenazepine opioids from control.
Compound: Diindeno[1,2,3-cd:1',2',3'-lm]perylene
SMILES: c12c3c4c5c6c(=c7ccccc7=c6ccc5c1ccc=8c2c(=c9ccccc89)cc3)cc4
InChIKey: BKMIWBZIQAAZBD-UHFFFAOYSA-N
Synonyms: Diindeno[1,2,3-cd:1',2',3'-lm]perylene, Periflanthene, TQA4WPL7Y8, Diindeno(1,2,3-cd:1',2',3'-lm)perylene, EINECS 205-875-4, UNII-TQA4WPL7Y8, NSC-87529, DTXSID40172139, NSC 87529, RefChem:134011, DTXCID7094630, 205-875-4, BKMIWBZIQAAZBD-UHFFFAOYSA-N, 188-94-3, Periflanthen, C32H16, MFCD00003812, nonacyclo[17.9.2.22,5.03,15.04,12.06,11.016,29.020,25.026,30]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene, NSC87529, Diindeno[1,2,3-cd:1',2',3'-lm ]perylene, SCHEMBL76448, SCHEMBL29353560, SCHEMBL29386780, AKOS016003173, DS-18557, Diindeno[1,3-cd:1',2',3'-lm]perylene, CS-0111065, Diindeno(1,2,3-CD-1,2,3-I,M)perylene, Diindeno[1,2,3-cd:1,2,3-lm]perylene #, NS00041813, Q3027899, DIINDENO[1,2,3-CD;1',2',3'-LM]PERYLENE, nonacyclo[17.9.2.2^{2,5.0^{3,15.0^{4,12.0^{6,11.0^{16,29.0^{20,25.0^{26,30]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene
Theoretical properties:
molecular_formula: C32H16
molecular_weight: 400.5 g/mol
exact_mass: 400.125200510 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 32
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Diindenoperylene (DIP) is an organic semiconductor which receives attention because of its potential application in optoelectronics (solar cells, OLEDs) and electronics (RFID tags). DIP is a planar perylene derivative with two indeno-groups attached to opposite sides of the perylene core. Its chemical formula is C32H16, the full chemical name is diindeno[1,2,3-cd:1',2',3'-lm]perylene. Its chemical synthesis has been described.
Compound: Fesoterodine
SMILES: O=C(Oc1c(cc(CO)cc1)[C@@H](c2ccccc2)CCN(C(C)C)C(C)C)C(C)C
InChIKey: DCCSDBARQIPTGU-HSZRJFAPSA-N
Synonyms: Fesoterodine, 286930-02-7, Fesoterodina, 2-[(1R)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl 2-methylpropanoate, [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate, DTXSID80182853, 621G617227, Propanoic acid, 2-methyl-, 2-((1R)-3-(bis(1-methylethyl)amino)-1-phenylpropyl)-4-(hydroxymethyl)phenyl ester, fesoterodinum, (2-((1R)-3-(di(propan-2-yl)amino)-1-phenylpropyl)-4-(hydroxymethyl)phenyl) 2-methylpropanoate, [2-[(1R)-3-(di(propan-2-yl)amino)-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate, 2-((1R)-3-(bis(propan-2-yl)amino)-1-phenylpropyl)-4-(hydroxymethyl)phenyl 2-methylpropanoate, RefChem:57404, DTXCID20105344, G04BD11, (R) Fesoterodine, Fesoterodine (INN), FESOTERODINE [INN], (R)-2-(3-(diisopropylamino)-1-phenylpropyl)-4-(hydroxymethyl)phenyl isobutyrate, Fesoterodine maleate, Fesoterodine [INN:BAN], MFCD07772311, UNII-621G617227, FESO, starbld0000599, FESOTERODINE [MI], FESOTERODINE [VANDF], FESOTERODINE [MART.], FESOTERODINE [WHO-DD], SCHEMBL121127, GTPL7473, orb1298106, CHEMBL1201764, SCHEMBL29366015, CHEBI:135920, DCCSDBARQIPTGU-HSZRJFAPSA-N, CS-M2392, BDBM50248002, EBC-26996, AKOS015841710, DB06702, [2-[(1R)-3-(diisopropylamino)-1-phenyl-propyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate, NCGC00346540-01, NCGC00346540-02, NCGC00346540-03, AC-32493, DA-73341, HY-70053, 5401B, D07226, AB01274866-01, AB01274866_02, EN300-25668967, Q4482372, BRD-K46731503-050-01-8, BRD-K46731503-051-04-0, 2-{(1R)-3-[Di(propan-2-yl)amino]-1-phenylpropyl}-4-(hydroxymethyl)phenyl 2-methylpropanoate
Theoretical properties:
molecular_formula: C26H37NO3
molecular_weight: 411.6 g/mol
exact_mass: 411.27734404 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 11
heavy_atom_count: 30
topological_polar_surface_area: 49.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: Highly soluble
Descriptions:
pubchem: Fesoterodine is a diarylmethane.
chembl: FESOTERODINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Fesoterodine (INN, used as the fumarate under the brand name Toviaz) is an antimuscarinic drug developed by Schwarz Pharma AG to treat overactive bladder syndrome (OAB). It was approved by the European Medicines Agency in April 2007, the US Food and Drug Administration on October 31, 2008  and Health Canada on February 9, 2012. 
Fesoterodine is a prodrug. It is broken down into its active metabolite, desfesoterodine, by plasma esterases.
Compound: SCHEMBL17158188
SMILES: O1c2c(OC)ccc3c2[C@@]45[C@@H]1[C@]6(OC)C=CC4([C@H](N(C)CC5)C3)C[C@@H]6[C@](O)(CCc7ccccc7)C
InChIKey: FAIFRACTBXWXGY-WLARPWFJSA-N
Synonyms: SCHEMBL17158188
Theoretical properties:
molecular_formula: C31H37NO4
molecular_weight: 487.6 g/mol
exact_mass: 487.27225866 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 6
heavy_atom_count: 36
topological_polar_surface_area: 51.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Oxilorphan
SMILES: Oc1cc2c(C[C@H]3N(CC4CC4)CC[C@]25[C@@]3(O)CCCC5)cc1
InChIKey: STBZIDOIKQNFCQ-HSALFYBXSA-N
Synonyms: Oxilorphan, 42281-59-4, Oxilorfano, Oxilorphane, Oxilorphanum, Levo-BC-2605, l-N-Cyclopropylmethyl-3,14-dihydroxymorphinan, Morphinan-3,14-diol, 17-(cyclopropylmethyl)-, 9Y9J2J74TO, DTXSID001009897, RefChem:928362, DTXCID501436328, 255-749-8, (-)-17-(Cyclopropylmethyl)morphinan-3,14-diol, (1S,9R,10S)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol, Oxilorphan [USAN:INN], levo-BC 2605, Oxilorfano [INN-Spanish], Oxilorphane [INN-French], Oxilorphanum [INN-Latin], (L)-BC-2605, Bristol laboratories BC 2605, EINECS 255-749-8, UNII-9Y9J2J74TO, (-)-17-Cyclopropylmethylmorphinan-3,4-diol, (-)-3,14-Dihydroxy-N-(cyclobutylmethyl)morphinan, OXILORPHAN [INN], 17-(Cyclopropylmethyl)morphinan-3,14-diol, Oxilorphan (USAN/INN), OXILORPHAN [USAN], SCHEMBL298450, orb1701834, CHEMBL2106993, AKOS040747241, (4bS,8aS,9R)-11-(cyclopropylmethyl)-5,6,7,8,9,10-hexahydro-8aH-9,4b-(epiminoethano)phenanthrene-3,8a-diol, N-cyclopropylmethyl-3,14-dihydroxymorphinan, NS00058241, D05299, Q7115662
Theoretical properties:
molecular_formula: C20H27NO2
molecular_weight: 313.4 g/mol
exact_mass: 313.204179104 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 23
topological_polar_surface_area: 43.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: OXILORPHAN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Oxilorphan (INN, USAN) (developmental code name L-BC-2605) is an opioid antagonist of the morphinan family that was never marketed. It acts as a μ-opioid receptor (MOR) antagonist but a κ-opioid receptor (KOR) partial agonist, and has similar effects to naloxone and around the same potency as an MOR antagonist. Oxilorphan has some weak partial agonist actions at the MOR (with miosis, nausea, dizziness, and some euphoria observed) and can produce hallucinogenic/dissociative effects at sufficient doses, indicative of KOR activation. It was trialed for the treatment of opioid addiction, but was not developed commercially. The KOR agonist effects of oxilorphan are associated with dysphoria, which combined with its hallucinogenic effects, serve to limit its clinical usefulness; indeed, many patients who experienced these side effects refused to take additional doses in clinical trials. It has been encountered as a novel designer drug.
Compound: vesamicol
SMILES: OC1C(N2CCC(c3ccccc3)CC2)CCCC1
InChIKey: YSSBJODGIYRAMI-UHFFFAOYSA-N
Synonyms: vesamicol, 22232-64-0, 2-(4-Phenyl-1-piperidinyl)cyclohexanol, 2-(4-Phenylpiperidino)cyclohexanol, DTXSID701009898, AH-5183, vesamicol, (+,-)-, RefChem:934009, DTXCID601442982, vesamicol hydrochloride, (+,-)-, 2-(4-phenylpiperidin-1-yl)cyclohexan-1-ol, CHEMBL20943, 2-(4-Phenyl-piperidin-1-yl)-cyclohexanol, MLS000554350, 2-(4-phenylpiperidin-1-yl)cyclohexanol, SMR000146667, Cyclohexanol,2-(4-phenyl-1-piperidinyl)-, hydrochloride (1:1), V-100, Spectrum_000292, Opera_ID_322, Prestwick0_000920, Prestwick1_000920, Prestwick2_000920, Spectrum3_001861, Lopac0_001228, Oprea1_695768, Oprea1_778558, BSPBio_003302, KBioSS_000772, MLS001201728, DivK1c_000376, SCHEMBL571598, SPBio_002989, GTPL4759, orb1702683, (A+/-)-Vesamicol hydrochloride, KBio1_000376, KBio2_000772, KBio2_003340, KBio2_005908, KBio3_002804, CHEBI:103974, NINDS_000376, HMS2232G09, HMS3370J19, HMS3751O05, 2-(4-phenylpiperidino) cyclohexanol, BDBM50018078, STK700544, AKOS000572998, AKOS025245452, CCG-205302, SDCCGSBI-0051195.P004, IDI1_000376, NCGC00016080-02, NCGC00016080-03, NCGC00162371-01, MS-33217, SBI-0051195.P003, CS-0082150, AG-205/04770017, Q7923143, (1S,2S)-2-(4-phenylpiperidin-1-yl)cyclohexan-1-ol, BRD-A76904477-003-02-5, BRD-A76904477-003-05-8, 2-(4-Phenyl-piperidin-1-yl)-cyclohexanol([3H]-(-)Vesamicol)
Theoretical properties:
molecular_formula: C17H25NO
molecular_weight: 259.4 g/mol
exact_mass: 259.193614421 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 19
topological_polar_surface_area: 23.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: >38.9 [ug/mL] (The mean of the results at pH 7.4)
Descriptions:
pubchem: 2-(4-phenyl-1-piperidinyl)-1-cyclohexanol is a member of piperidines.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Vesamicol is an experimental drug, acting presynaptically by inhibiting acetylcholine (ACh) uptake into synaptic vesicles and reducing its release. Vesamicol may have applications for the treatment of adenocarcinoma in situ of the lung.
Compound: Oxotremorine
SMILES: O=C1N(CCC1)CC#CCN2CCCC2
InChIKey: RSDOPYMFZBJHRL-UHFFFAOYSA-N
Synonyms: Oxotremorine, Oxytremorine, 70-22-4, 1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one, 5RY0UWH1JL, DTXSID10220252, 2-PYRROLIDINONE, 1-(4-(1-PYRROLIDINYL)-2-BUTYNYL)-, NSC-330497, 2-Pyrrolidinone, 1-[4-(1-pyrrolidinyl)-2-butynyl]-, RefChem:389174, DTXCID10142743, 200-728-0, Oxotremorin, Tremorine, oxo-, 2'-Oxopyrrolidino-1-pyrrolidino-4-butyne, MLS000766260, 1-(4-(1-Pyrrolidinyl)-2-butynyl)-2-pyrrolidinone, CHEMBL7634, 1-[4-(1-Pyrrolidinyl)-2-butynyl]-2-pyrrolidinone, EINECS 200-728-0, UNII-5RY0UWH1JL, NSC 330497, BRN 1530948, Spectrum_001448, Spectrum_001875, Tocris-0843, Spectrum2_001568, Spectrum3_001599, Spectrum4_000912, Spectrum5_001099, Spectrum5_001686, Lopac-O-9126, OXOTREMORINE [MI], oxotremorine-sesquifumarate, cid_4630, SCHEMBL2128, Lopac0_000914, BSPBio_003198, GTPL302, KBioGR_001404, KBioSS_001928, KBioSS_002398, DivK1c_000410, SPBio_001476, CHEBI:7851, orb2814474, SCHEMBL8847484, 1-[4-(pyrrolidin-1-yl)but-2-yn-1-yl]pyrrolidin-2-one, KBio1_000410, KBio2_001928, KBio2_002393, KBio2_004496, KBio2_004961, KBio2_007064, KBio2_007529, KBio3_002698, NINDS_000410, HMS2089F17, HMS2231C13, HMS3372G17, BDBM50004665, NSC330497, WLN: T5NVTJ A2UU2- AT5NTJ, CCG-204996, SDCCGSBI-0050889.P003, IDI1_000410, NCGC00015773-01, NCGC00015773-02, NCGC00015773-03, NCGC00015773-04, NCGC00015773-05, NCGC00015773-10, NCGC00024821-01, NCGC00024821-02, NCGC00024821-03, SMR000528860, DB-055393, HY-170032, NS00037024, 1-(4-pyrrolidino-2-butynyl)-2-pyrrolidinone, C07485, AB00053670-07, L001302, Q676896, SR-01000075154-3, 1-(2-OXOPYRROLIDINO)-4-PYRROLIDINO-2-BUTYNE, 1-(4-Pyrrolidin-1-yl-but-2-ynyl)-pyrrolidin-2-one, BRD-K21936341-051-02-4, BRD-K21936341-051-03-2, 1-[4-(2-oxo-pyrrolidin-1-yl)-but-2-ynyl]-pyrrolidinium, Oxotremorine1-(4-Pyrrolidin-1-yl-but-2-ynyl)-pyrrolidin-2-one, (oxotremorine)1-(4-Pyrrolidin-1-yl-but-2-ynyl)-pyrrolidin-2-one, 1-(4-Pyrrolidin-1-yl-but-2-ynyl)-pyrrolidin-2-one(Oxotremorine), 1-(4-Pyrrolidin-1-yl-but-2-ynyl)-pyrrolidin-2-one (oxotremorphine)
Theoretical properties:
molecular_formula: C12H18N2O
molecular_weight: 206.28 g/mol
exact_mass: 206.141913202 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 15
topological_polar_surface_area: 23.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Oxotremorine is a N-alkylpyrrolidine.
chembl: OXOTREMORINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Oxotremorine is a drug that acts as a selective muscarinic acetylcholine receptor agonist.
Oxotremorine produces ataxia, tremor and spasticity, similar to those symptoms seen in Parkinsonism, and has thus become a research tool in experimental studies aimed at determining more effective anti-Parkinsonian drugs.
Oxotremorine also produces antipsychotic-like effects.
Compound: Ethyl 4-phenylpiperidine-4-carboxylate
SMILES: O=C(OCC)C1(c2ccccc2)CCNCC1
InChIKey: QKHMFBKXTNQCTM-UHFFFAOYSA-N
Synonyms: Ethyl 4-phenylpiperidine-4-carboxylate, Normeperidine, Norpethidine, 77-17-8, Nordolsin, 4-Piperidinecarboxylic acid, 4-phenyl-, ethyl ester, JG096PMW2N, IDS-NP-003, DTXSID50227806, NSC-23821, PETHIDINE-INTERMEDIATE-B, ETHYL-4-PHENYLPIPERIDINE-4-CARBOXYLATE, RefChem:166645, DTXCID60150297, 201-008-9, Ethyl 4-phenylisonipecotate, 4-Carbethoxy-4-phenylpiperidine, 4-Phenyl-4-carbethoxypiperidine, 4-(Ethoxycarbonyl)-4-phenylpiperidine, 4-Phenylpiperidine-4-carboxylic acid ethyl ester, Isonipecotic acid, 4-phenyl-, ethyl ester, CHEMBL1052, PETHIDINE INTERMEDIATE B, Ethyl 4-phenyl-4-piperidinecarboxylate, Ethyl-4-phenylpiperidine-4-carboxylate, 4-Phenyl-piperidine-4-carboxylic acid ethyl ester, UNII-JG096PMW2N, EINECS 201-008-9, Pethidine Impurity 16, N-DESMETHYLMEPERIDINE, Pethidine - Intermediate-B, Norpethidine (Normeperidine), SCHEMBL341796, SCHEMBL6869543, DEA No. 9233, 4-phenyl-4-carboethoxy-piperidine, 4-ethoxycarbonyl-4-phenylpiperidine, BDBM50071692, SBB012986, STK689062, AKOS005601310, NCGC00160433-01, AS-37791, Ethyl 4-phenyl-4-piperidinecarboxylate #, ST087418, DB-075255, NS00010413, C22685, Norpethidine (Normeperidine) 0.1 mg/ml in Methanol, Q7053200, Isonipecotic acid, 4-phenyl-, ethyl ester (6CI,7CI,8CI)
Theoretical properties:
molecular_formula: C14H19NO2
molecular_weight: 233.31 g/mol
exact_mass: 233.141578849 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 17
topological_polar_surface_area: 38.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: NORMEPERIDINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
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.