JAZL/ChemGist-CHON huggingface dataset:
Compound: (3R)-3-methyl-D-ornithine
SMILES: O=C(O)[C@H](N)[C@@H](CCN)C
InChIKey: HYUPFEBCCJWDJX-RFZPGFLSSA-N
Synonyms: (3R)-3-methyl-D-ornithine, 5-Amino-D-Isoleucine, VA9MPN8J47, 3-Methyl-D-ornithine, (3R)-, 1224728-50-0, CHEBI:64693, DTXSID901045789, RefChem:906022, DTXCID201527718, D-Ornithine, 3-methyl-, (3R)-, UNII-VA9MPN8J47, (2R,3R)-3-methylornithine, (R)-3-Methyl-D-ornithine, SCHEMBL2330401, C20277, Q27133383, MD0
Theoretical properties:
molecular_formula: C6H14N2O2
molecular_weight: 146.19 g/mol
exact_mass: 146.105527694 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 10
topological_polar_surface_area: 89.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: (3R)-3-methyl-D-ornithine is a D-alpha-amino acid that is D-isoleucine bearing an amino substituent at position 5. It is a D-alpha-amino acid and a D-isoleucine derivative. It is a conjugate base of a (3R)-3-methyl-D-ornithine(1+).
chebi: A <small>D</small>-α-amino acid that is <small>D</small>-isoleucine bearing an amino substituent at position 5.
wikipedia: 3-Methylornithine is an amino acid with the formula H2N(CH2)2CH(CH3)CH(NH2)CO2H.  This amino acid contains two stereogenic centers, but only one stereoisomer (namely (3R)-3-methyl-D-ornithine) occurs in nature. It is produced from lysine by the action of the enzyme methylornithine synthase.  The combination of lysine and 3-methylornithine, also mediated enzymatically, produces pyrrolysine, which, for some organisms, is a 22nd genetically coded amino acid.
SMILES: O=C(NC(C(O)CNC(C(=O)NC(C)(C)C)CC(C)C)Cc1ccccc1)C(NC(=O)CNC)C(C)(C)C
InChIKey: PLQLXAKSONXQOQ-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C29H51N5O4
molecular_weight: 533.7 g/mol
exact_mass: 533.39410513 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 16
heavy_atom_count: 38
topological_polar_surface_area: 132 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Methoxmetamine
SMILES: O=C1C(NC)(c2cc(OC)ccc2)CCCC1
InChIKey: ZGQWDAOLJNAADS-UHFFFAOYSA-N
Synonyms: Methoxmetamine, 3-Meo-2'-oxo-pcm, U2B6L9JR4L, 2-(3-methoxyphenyl)-2-(methylamino)cyclohexanone, Cyclohexanone, 2-(3-methoxyphenyl)-2-(methylamino)-, 1782148-51-9, RefChem:157047, MMXE, UNII-U2B6L9JR4L, MXM, 2-(3-methoxyphenyl)-2-(methylamino)cyclohexan-1-one, SCHEMBL23595578, SCHEMBL30534231, CHEBI:191127, DTXSID101045797, NS00017986
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: 3
heavy_atom_count: 17
topological_polar_surface_area: 38.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Methoxmetamine is a member of methoxybenzenes.
wikipedia: Methoxmetamine (also known as 3-MeO-2'-Oxo-PCM, MXM and MMXE) is a dissociative anesthetic of the arylcyclohexylamine class that is closely related to methoxetamine and methoxyketamine, and has been sold online as a designer drug.
Compound: 3-Desoxy-mdpv
SMILES: O=C(c1cc2c(OCC2)cc1)C(N3CCCC3)CCC
InChIKey: CIGWUZUBQBQZAO-UHFFFAOYSA-N
Synonyms: 3-Desoxy-mdpv, 5-Dbfpv, 5-Dihydrobenzofuranpyrovalerone, 260XIB9AAR, 2117405-32-8, 1-Pentanone, 1-(1,3-dihydro-5-isobenzofuranyl)-2-(1-pyrrolidinyl)-, RefChem:1072830, UNII-260XIB9AAR, 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(pyrrolidin-1-yl)pentan-1-one, CHEBI:172382, DTXSID301017203, 3-Desoxy-3,4-methylendioxypyrovalerone, PD045084, 1-(2,3-dihydro-1-benzouran-5-yl)-2-pyrrolidin-1-ylpentan-1-one, 1-(2,3-DIHYDROBENZOFURAN-5-YL)-2-(PYRROLIDIN-1-YL)PENTAN-1-ONE
Theoretical properties:
molecular_formula: C17H23NO2
molecular_weight: 273.37 g/mol
exact_mass: 273.172878976 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 20
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 5-Dihydrobenzofuranpyrovalerone is a butanone.
wikipedia: 5-DBFPV (also known as 5-dihydrobenzofuranpyrovalerone and 3-desoxy-MDPV) is a stimulant of the cathinone class that has been sold online as a designer drug. It is an analogue of MDPV where the methylenedioxyphenyl group has been replaced by dihydrobenzofuran.
Compound: Lasinavir
SMILES: O=C(OC(C)(C)C)N[C@H]([C@@H](O)C[C@H](C(=O)N[C@H](C(=O)NCCOC)C(C)C)Cc1c(OC)c(OC)c(OC)cc1)Cc2ccccc2
InChIKey: BEUUJDAEPJZWHM-COROXYKFSA-N
Synonyms: Lasinavir, 175385-62-3, Lasinavir [INN], BMS-234475, UNII-0QGV8237I3, 0QGV8237I3, LASINAVIR [WHO-DD], tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(2S)-1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenyl-5-[(2,3,4-trimethoxyphenyl)methyl]hexan-2-yl]carbamate, 14-OXA-2,8,11-TRIAZAPENTADECANOIC ACID, 4-HYDROXY-9-(1-METHYLETHYL)-7,10-DIOXO-3-(PHENYLMETHYL)-6-((2,3,4-TRIMETHOXYPHENYL)METHYL)-, 1,1-DIMETHYLETHYL ESTER, (3S,4S,6R,9S)-, TERT-BUTYL ((.ALPHA.S)-.ALPHA.-((1S,3R)-1-HYDROXY-3-(((1S)-1-((2-METHOXYETHYL)CARBAMOYL)-2-METHYLPROPYL)CARBAMOYL)-4-(2,3,4-TRIMETHOXYPHENYL)BUTYL)PHENETHYL)CARBAMATE, tert-Butyl ((alphaS)-alpha-((1S,3R)-1-hydroxy-3-(((1S)-1-((2-methoxyethyl)carbamoyl)-2-methylpropyl)carbamoyl)-4-(2,3,4-trimethoxyphenyl)butyl)phenethyl)carbamate, lasinavirum, tert-butyl N-((2S,3S,5R)-3-hydroxy-6-(((2S)-1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl)amino)-6-oxo-1-phenyl-5-((2,3,4-trimethoxyphenyl)methyl)hexan-2-yl)carbamate, RefChem:152402, CGP-61755, CGP 61755, SCHEMBL6189, orb1696608, CHEMBL2104331, SCHEMBL29370331, DTXSID801045798, CGP61755, AKOS040752425, NS00120360, 2-Oxa-5,8,14-triazapentadecan-15-oic acid, 12-hydroxy-7-(1-methylethyl)-6,9-dioxo-13-(phenylmethyl)-10-[(2,3,4-trimethoxyphenyl)methyl]-,1,1-dimethylethyl ester, (7S,10R,12S,13S)-, tert-Butyl ((alphaS)-alpha-((1S,3R)-1-hydroxy-3-(((1S)-1-((2-methoxyethyl)carbamoyl)-2-methylpropyl)carbamoyl)-4-(2,3,4-trimethoxyphenyl)butyl)phenethyl)carbamate., tert-butyl N-[(1S,2S,4R)-1-benzyl-2-hydroxy-5-[[(1S)-1-(2-methoxyethylcarbamoyl)-2-methyl-propyl]amino]-5-oxo-4-[(2,3,4-trimethoxyphenyl)methyl]pentyl]carbamate
Theoretical properties:
molecular_formula: C35H53N3O9
molecular_weight: 659.8 g/mol
exact_mass: 659.37818028 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 20
heavy_atom_count: 47
topological_polar_surface_area: 154 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: LASINAVIR is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Lasinavir (INN, previously known as BMS-234475 and CGP-61755) is an experimental peptidomimetic protease inhibitor researched by Novartis and Bristol-Myers Squibb as a treatment for HIV infection. It was originally discovered by Novartis at Basel (Switzerland).
Its investigation was terminated after Phase I on October 09, 2002.
Compound: 143797-63-1
SMILES: O=C(Nc1cnccc1)Nc2cc3c(n(C)cc3)cc2
InChIKey: OJZZJTLBYXHUSJ-UHFFFAOYSA-N
Synonyms: 143797-63-1, N-(1-Methyl-5-indolyl)-N'-(3-pyridyl)urea, Mip-urea, N-(1-Methyl-1H-indol-5-yl)-N'-3-pyridinylurea, DTXSID40162550, SKB-200646A, RefChem:926586, DTXCID9085041, SB-200646A, SB-200646, 1-(1-Methyl-1H-indol-5-yl)-3-(pyridin-3-yl)urea, SB 200646, 1-(1-methylindol-5-yl)-3-pyridin-3-ylurea, Tocris-1371, RT8F72CL8L, 1-(1-methylindol-5-yl)-3-(3-pyridyl)urea, SB200646, SB-200646 hydrochloride, SB 200646 HCl, MFCD06248908, SB 200646A, UNII-RT8F72CL8L, CHEMBL85194, SCHEMBL173735, CHEBI:8976, orb1299004, SCHEMBL29391435, SCHEMBL29729330, BDBM82272, SB200646a, PDSP1_001636, PDSP2_001620, s2649, AKOS027422836, HY-103129A, SB52247, NCGC00025128-01, NCGC00025128-02, DA-57694, TS-09792, CS-0119679, F77821, N-(1-methyl-5-indolyl)-N'-(3-pyridyl) urea, L000535, BRD-K77677632-003-01-8, BRD-K77677632-003-02-6, N-(1-Methyl-1H-indol-5-yl)-N'-(pyridin-3-yl)urea, Q25323799, Urea, N-(1-methyl-1H-indol-5-yl)-N'-3-pyridinyl-, N-(1-METHYL-1H-INDOL-5-YL)-N-3-PYRIDINYLUREA, UREA, N-(1-METHYL-1H-INDOL-5-YL)-N-3-PYRIDINYL-
Theoretical properties:
molecular_formula: C15H14N4O
molecular_weight: 266.30 g/mol
exact_mass: 266.11676108 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 20
topological_polar_surface_area: 59 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: SB 200646 is a member of indoles.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: SB-200646 is a 5-HT2 receptor antagonist with anxiolytic properties in rats. It was the first 5-HT2 antagonist discovered to exhibit selectivity for the 5-HT2C/2B receptors over the 5-HT2A receptor.
SMILES: O=C/1Nc2ccccc2\C1=C/3\Nc4ccccc4C3=O
InChIKey: CRDNMYFJWFXOCH-YPKPFQOOSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A member of the class of indolones that is 1,3-dihydro-2<em>H</em>-indol-2-one substituted by a 3-oxo-1,3-dihydro-2<em>H</em>-indol-2-ylidene group at position 3. It is the active component of Dang Gui Long Hui Wan, which has been used in traditional Chinese medicine to treat inflammatory diseases and chronic myeloid leukemia.
chembl: INDIRUBIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: 4-(2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl)phenyl 4-methylbenzoate
SMILES: O=C(Oc1ccc(C(C2(O)CCCCC2)CN(C)C)cc1)c3ccc(C)cc3
InChIKey: QKYBZJLEMOZFFU-UHFFFAOYSA-N
Synonyms: 4-(2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl)phenyl 4-methylbenzoate, RefChem:190309, Ansofaxine, Toludesvenlafaxine, 916918-80-4, ODVP2, LY-03005, LY03005, Toludesvenlafaxine [USAN], A7CGH459FN, 4-Methylbenzoate of desvenlafaxine, UNII-A7CGH459FN, LPM570065 FREE BASE, LPM-570065 FREE BASE, [4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methylbenzoate, Odesmethylvenlafaxine 4-methylbenzoate ester, Benzoic acid, 4-methyl-, 4-(2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl)phenyl ester, Ruoxinlin, Toludesvenlafaxina, Ansofaxine free base, Venlafaxine Impurity 64, Toludesvenlafaxine [WHO-DD], SCHEMBL902362, orb1690148, Toludesvenlafaxine (USAN/INN), TOLUDESVENLAFAXINE [INN], CHEMBL4227736, GTPL12766, GLXC-27499, HY-U00096A, EX-A8430, BDBM50459922, WHO 10991, AKOS040758455, DB15052, compound 71 [PMID: 28731336], DA-50489, CS-0116334, D11940, G15725
Theoretical properties:
molecular_formula: C24H31NO3
molecular_weight: 381.5 g/mol
exact_mass: 381.23039385 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 7
heavy_atom_count: 28
topological_polar_surface_area: 49.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: TOLUDESVENLAFAXINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Toludesvenlafaxine, also formerly known as ansofaxine and sold under the brand name Ruoxinlin, is an antidepressant which is approved for the treatment of major depressive disorder in China. It is also under development for use in other countries like the United States. It is a serotonin–norepinephrine–dopamine reuptake inhibitor (SNDRI) and was developed by Luye Pharma Group.
Toludesvenlafaxine is described as an SNDRI and prodrug to desvenlafaxine. However, unlike desvenlafaxine, which has in vitro IC50Tooltip half-maximal inhibitory concentration values of 53 nM and 538 nM for inhibition of serotonin and norepinephrine reuptake, respectively, toludesvenlafaxine has respective in vitro IC50 values of 723 nM, 763 nM, and 491 nM for serotonin, norepinephrine, and dopamine reuptake inhibition. As such, toludesvenlafaxine appears to be a more balanced reuptake inhibitor of serotonin, norepinephrine, and dopamine than desvenlafaxine.
As of July 2018, toludesvenlafaxine is in preregistration for the treatment of depression in the United States, the European Union, and Japan. As of January 2023, it is also in phase 3 clinical trials for the treatment of generalized anxiety disorder. In March 2020, the United States Food and Drug Administration accepted Luye Pharma's New Drug Application for toludesvenlafaxine, which remains under review. In November 2022, toludesvenlafaxine was approved for the treatment of depression in China under the brand name Ruoxinlin.
Compound: Bevenopran
SMILES: O=C(N)c1ncc(Oc2c(OC)cc(CNCCC3CCOCC3)cc2)nc1
InChIKey: ZGCYVRNZWGUXNQ-UHFFFAOYSA-N
Synonyms: Bevenopran, 676500-67-7, IC58Q2EHPJ, CB5945, ADL5945, ADL-5945, CB-5945, CB5-945, DTXSID90217963, bevenopranum, 5-(2-methoxy-4-(((2-(oxan-4-yl)ethyl)amino)methyl)phenoxy)pyrazine-2-carboxamide, 5-[2-Methoxy-4-({[2-(oxan-4-yl)ethyl]amino}methyl)phenoxy]pyrazine-2-carboxamide, RefChem:1079735, DTXCID40140454, 5-(2-Methoxy-4-(((2-(tetrahydro-2H-pyran-4-yl)ethyl)amino)methyl)phenoxy)-2-pyrazinecarboxamide, 5-(2-Methoxy-4-(((2-(tetrahydro-2H-pyran-4-yl)ethyl)amino)methyl)phenoxy)pyrazine-2-carboxamide, UNII-IC58Q2EHPJ, 5-[2-methoxy-4-[[2-(oxan-4-yl)ethylamino]methyl]phenoxy]pyrazine-2-carboxamide, CB-5945;ADL-5945, C20H26N4O4, 2-PYRAZINECARBOXAMIDE, 5-[2-METHOXY-4-[[[2-(TETRAHYDRO-2H-PYRAN-4-YL)ETHYL]AMINO]METHYL]PHENOXY]-, Bevenopran [USAN], Bevenopran [USAN:INN], 2-PYRAZINECARBOXAMIDE, 5-(2-METHOXY-4-(((2-(TETRAHYDRO-2H-PYRAN-4-YL)ETHYL)AMINO)METHYL)PHENOXY)-, 5-[2-Methoxy-4-({[2-(tetrahydro-2H-pyran-4-yl)ethyl]amino}methyl)phenoxy]pyrazine-2-carboxamide, MFCD26967979, BEVENOPRAN [INN], Bevenopran (USAN/INN), BEVENOPRAN [WHO-DD], orb1308573, SCHEMBL1462219, CHEMBL3039511, CHEBI:177636, ZGCYVRNZWGUXNQ-UHFFFAOYSA-N, BCB50067, AKOS027254823, DB12464, SB16949, DS-10418, DB-095114, HY-100122, CS-0018101, NS00072295, D10349, P14116, Q25100535, 5-(2-Methoxy-4-{[2-(tetrahydropyran-4-yl)ethylamino]methyl}phenoxy)pyrazine-2-carboxamide, 5-[2-methoxy-4-[(2-tetrahydropyran-4-ylethylamino)methyl]phenoxy]pyrazine-2-carboxamide, 2-Pyrazinecarboxamide, 5-(2-methoxy-4-(((2-(tetrahydro-2H-pyran-4- yl)ethyl)amino)methyl)phenoxy)-, 5-(2-Methoxy-4-(((2-(tetrahydro-2H-pyran-4-yl)ethyl)amino)methyl)phenoxy)pyrazine-2- carboxamide, 5-[2-Methoxy-4-[[[2-(tetrahydro-2H-pyran-4-yl)ethyl]amino]methyl]phenoxy]pyrazinecarboxamide; CB 5945;, PYRAZINECARBOXAMIDE, 5-(2-METHOXY-4-(((2-(TETRAHYDRO-2H-PYRAN-4-YL)ETHYL)AMINO)METHYL)PHENOXY)-
Theoretical properties:
molecular_formula: C20H26N4O4
molecular_weight: 386.4 g/mol
exact_mass: 386.19540532 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 9
heavy_atom_count: 28
topological_polar_surface_area: 109 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Bevenopran is an aromatic ether.
chembl: BEVENOPRAN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Bevenopran (INN, USAN) (former developmental code names CB-5945, ADL-5945, MK-2402, OpRA III) is a peripherally acting μ-opioid receptor antagonist that also acts on δ-opioid receptors and was under development by Cubist Pharmaceuticals for the treatment of chronic opioid-induced constipation. It reached phase III clinical trials for this indication before being discontinued.
Compound: 3,3-DIMETHYL-1-BUTANOL
SMILES: OCCC(C)(C)C
InChIKey: DUXCSEISVMREAX-UHFFFAOYSA-N
Synonyms: 3,3-DIMETHYL-1-BUTANOL, 3,3-Dimethylbutan-1-ol, 624-95-3, 1-Butanol, 3,3-dimethyl-, DTXSID3060796, 543OYD666T, NSC-54158, RefChem:485455, DTXCID0043347, 210-872-6, 3,3-Dimethylbutanol, Neohexanol, MFCD00002928, 3,3-Dimethyl-butan-1-ol, C6H14O, CHEMBL25029, 26401-20-7, tert-Hexanol, tert-HEXYL ALCOHOL, EINECS 210-872-6, UNII-543OYD666T, NSC 54158, DMB; Neohexanol, 3,3-Dimethyl-1-butanol, 98%, NSC54158, DIMBUNOL, 3,3dimethyl-1-butanol, 1-Butanol,3-dimethyl-, 3,3-dimethyl butan-1-ol, SCHEMBL13695, SCHEMBL23555, 3 pound not3-Dimethylbutanol, orb1744940, SCHEMBL1042894, SCHEMBL1429916, SCHEMBL1895207, SCHEMBL7862055, SCHEMBL9021872, 3,3-Dimethyl-1-butanol (liquid), BBL103889, BDBM50026474, STL557699, AKOS005254404, CS-W013693, HY-W012977, AS-18452, DB-027025, D1333, NS00035049, EN300-95055, F092664, Q25109997, 3,3-Dimethyl-1-butanol; 3,3-Dimethylbutanol; Dimbunol; NSC 54158; 1-Butanol, 3,3-dimethyl-, 33D
Theoretical properties:
molecular_formula: C6H14O
molecular_weight: 102.17 g/mol
exact_mass: 102.104465066 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 7
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 3,3-Dimethyl-1-butanol (DMB) is a structural analog of choline.
Compound: PIPERYLONE
SMILES: O=c1n([nH]c(c1CC)-c2ccccc2)C3CCN(C)CC3
InChIKey: LBFGQUCAQWAFNN-UHFFFAOYSA-N
Synonyms: PIPERYLONE, 2531-04-6, piperylon, Piperylone [INN], Piperilona, PR66, 4-ethyl-2-(1-methylpiperidin-4-yl)-5-phenyl-1H-pyrazol-3-one, XWH5VH1L2F, PR-66, Piperylonum, PIPERYLONE [MI], UNII-XWH5VH1L2F, Piperylonum [INN-Latin], Piperilona [INN-Spanish], PIPERYLONE [MART.], PIPERYLONE [WHO-DD], SCHEMBL25509, orb1991445, CHEMBL2104576, DTXSID90179956, PR 66, EINECS 219-788-4, HY-U00195, AKOS040735324, CS-7293, NS00003430, Q25100750, 4-Ethyl-1-(1-methyl-4-piperidyl)-3-phenyl-3-pyrazolin-5-one, 4-ETHYL-1-(1-METHYL-4-PIPERIDYL)-3-PHENYL-3-PYRAZOLAN-5-ONE, 4-Ethyl-2-(1-methylpiperidin-4-yl)-5-phenyl-1,2-dihydro-3H-pyrazol-3-one
Theoretical properties:
molecular_formula: C17H23N3O
molecular_weight: 285.4 g/mol
exact_mass: 285.184112366 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 21
topological_polar_surface_area: 35.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: PIPERYLONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Piperylone is a pyrazolone with analgesic, anti-inflammatory, and antipyretic properties.
Compound: Bzodz-epyr
SMILES: o1nc(Cc2ccccc2)nc1-c3c4c(cccc4)n(c3)CCN5CCCC5
InChIKey: RUVOQWMACBDQDK-UHFFFAOYSA-N
Synonyms: Bzodz-epyr, WSQ49D7D2Q, 422564-85-0, 3-Benzyl-5-(1-(2-pyrrolidin-1-ylethyl)-1H-indol-3-yl)-1,2,4-oxadiazole, 1H-Indole, 3-(3-(phenylmethyl)-1,2,4-oxadiazol-5-yl)-1-(2-(1-pyrrolidinyl)ethyl)-, RefChem:122449, UNII-WSQ49D7D2Q, 3-benzyl-5-(1-(2-(pyrrolidin-1-yl)ethyl)-1h-indol-3-yl)-1,2,4-oxadiazole, CHEMBL463656, SCHEMBL5781295, DTXSID301045812, 3-(3-Benzyl-1,2,4-oxadiazol-5-yl)-1-[2-(1-pyrrolidinyl)ethyl]-1H-indole
Theoretical properties:
molecular_formula: C23H24N4O
molecular_weight: 372.5 g/mol
exact_mass: 372.19501140 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 28
topological_polar_surface_area: 47.1 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: BzODZ-EPyr is an indole based synthetic cannabinoid that has been sold as a designer drug in Russia.
It acts as a CB1 receptor agonist with a pKB value of 7.2 and demonstrates that replacing the ketone in 3-carbonylindoles with an oxadiazole spacer does not generally lead to activity loss.
Compound: 5635-50-7
SMILES: Oc1ccc(C(C(c2ccc(O)cc2)CC)CC)cc1
InChIKey: PBBGSZCBWVPOOL-UHFFFAOYSA-N
Synonyms: 5635-50-7, Dihydrodiethylstilbestrol, Vitestrol, 4,4'-(hexane-3,4-diyl)diphenol, Hexane, 3,4-bis(4-hydroxyphenyl)-, Phenol, 4,4'-(1,2-diethylethylene)di-, 4-[1-ethyl-2-(4-hydroxyphenyl)butyl]phenol, Hexanestrol, NSC 9894, Hormoestrol; Mesohexestrol; NSC 9894; Sinestrol, Esestrolo [DCIT], Esestrolo, Hexestrolum [INN-Latin], Hexestrol [INN:NF], 4,2-Diethylethylene)diphenol, SR-05000001870, EINECS 227-082-2, Phenol,4'-(1,2-diethylethylene)di-, Prestwick_80, 1,4-Dicyano-2,3,5,6-tetrachlorobenzene; 2,3,5,6-Tetrachloro-1,4-benzenedicarbonitrile; 2,3,5,6-Tetrachloro-1,4-dicyanobenzene; 2,3,5,6-Tetrachloroterephthalonitrile; Tetrachloroterephthalodinitrile, Spectrum_000487, Hexestrol (JAN/INN), Prestwick0_000699, Prestwick1_000699, Prestwick2_000699, Prestwick3_000699, Spectrum2_000891, Spectrum3_000560, Spectrum4_000392, Spectrum5_001475, Oprea1_380638, BSPBio_000857, BSPBio_002239, KBioGR_000943, KBioSS_000967, MLS002153963, DivK1c_000443, SCHEMBL154886, SPECTRUM1500632, SPBio_000702, SPBio_002778, BPBio1_000943, GTPL2823, 4,4'-hexane-3,4-diyldiphenol, CHEBI:31669, Hexane,4-bis(4-hydroxyphenyl)-, HMS501G05, KBio1_000443, KBio2_000967, KBio2_003535, KBio2_006103, KBio3_001739, DTXSID30859129, MSK8540, NINDS_000443, 3,4-bis(4-hydroxyphenyl) hexane, 4,4'-(3,4-Hexanediyl)diphenol, HMS1570K19, HMS1921M07, HMS2097K19, HMS2235O21, HMS3369N07, HMS3656I04, HMS3714K19, HMS5081G09, Pharmakon1600-01500632, QYB47612, CCG-39630, MSK8540-100M, NSC229419, NSC757393, STK366320, AKOS005442984, NSC-229419, NSC-757393, 4,4\'-(1,2-Diethylethylene)Diphenol, IDI1_000443, NCGC00094818-01, NCGC00094818-02, NCGC00094818-03, NCGC00094818-04, NCGC00094818-05, NCGC00094818-06, NCGC00094818-08, AC-12485, AS-56141, SMR001233302, SBI-0051565.P002, Vitestrol Solution in Methanol, 100ug/mL, AB00052132, D0494, NS00003872, D01641, H61446, Phenol,4'-(1,2-diethyl-1,2-ethanediyl)bis-, AB00052132_08, Q5896882, SR-05000001870-1, SR-05000001870-3, SR-05000001870-4, BRD-A01078468-001-05-6, BRD-A01078468-001-08-0, BRD-A01078468-001-14-8
Theoretical properties:
molecular_formula: C18H22O2
molecular_weight: 270.4 g/mol
exact_mass: 270.161979940 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 20
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Hexestrol is a stilbenoid.
wikipedia: From April 2–7, 2025, a devastating tornado outbreak took place across the Central United States.
Compound: Methestrol
SMILES: Oc1c(cc(C(C(c2cc(c(O)cc2)C)CC)CC)cc1)C
InChIKey: PYWBJEDBESDHNP-UHFFFAOYSA-N
Synonyms: Methestrol, promethestrol, Dimethylhexestrol, Metestrol, 130-73-4, Promethoestrol, Methestrolum, 4,4'-(1,2-Diethylethylene)di-o-cresol, 199O25Z2BQ, gamma-promethestrol, RefChem:925573, 4-[4-(4-hydroxy-3-methylphenyl)hexan-3-yl]-2-methylphenol, 4,4'-(Hexane-3,4-diyl)bis(2-methylphenol), .gamma.-promethestrol, Methoestrolum, Meprane, Metestrol [INN-Spanish], Methestrolum [INN-Latin], Methestrol [INN:BAN:DCF], UNII-199O25Z2BQ, METHESTROL [MI], METHESTROL [INN], SCHEMBL351267, CHEMBL279605, (E)-alpha,beta-Diethyl-3,3'-dimethyl-4,4'-stilbendiol, SCHEMBL31290837, DTXSID90861783, CHEBI:135263, 3,4-bis(3-methyl-4-hydroxyphenyl)hexane, NS00124570, Q27252094, 4,4'-(1,2-DIETHYL-1,2-ETHANEDIYL)BIS(2-METHYLPHENOL)
Theoretical properties:
molecular_formula: C20H26O2
molecular_weight: 298.4 g/mol
exact_mass: 298.193280068 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 22
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Methestrol is a stilbenoid.
chembl: METHESTROL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Methestrol (INNTooltip International Nonproprietary Name; brand name Meprane) or methoestrol, also known as promethestrol or promethoestrol (BANTooltip British Approved Name) or as dimethylhexestrol, is a synthetic nonsteroidal estrogen of the stilbestrol group related to diethylstilbestrol which is no longer marketed.
A related drug is methestrol dipropionate (or promethestrol dipropionate) (brand name Meprane Dipropionate).