JAZL/ChemGist-CHON huggingface dataset:
Compound: alpha-pyrrolidinovalerophenone
SMILES: O=C(c1ccccc1)C(N2CCCC2)CCC
InChIKey: YDIIDRWHPFMLGR-UHFFFAOYSA-N
Synonyms: alpha-pyrrolidinovalerophenone, Alpha-Pyrrolidinopentiophenone, 14530-33-7, Desmethyl pyrovalerone, 767K3AWA4R, 1-phenyl-2-pyrrolidin-1-ylpentan-1-one, O-2387, J3.169.878B, DTXSID70456954, RefChem:555932, DTXCID001003637, alpha-PVP, Flakka, 1-Phenyl-2-(pyrrolidin-1-yl)pentan-1-one, Prolintanone, Gravel, beta-Keto-prolintane, beta-Ketone-prolintane, UNII-767K3AWA4R, 1-Pentanone, 1-phenyl-2-(1-pyrrolidinyl)-, CHEMBL205082, CHEBI:234463, 2-(PYRROLIDIN-1-YL)PHENYLPENTAN-1-ONE, desmethylpyrovalerone, 1-phenyl-2-(1-pyrrolidinyl)-1-pentanone, a-PVP, 2pyrrolidin-1-yl-1-phenylpentan-1-one, a-Pyrrolidinopentiophenone, .ALPHA.-PVP, Epitope ID:2279525, SCHEMBL4936204, YDIIDRWHPFMLGR-UHFFFAOYSA-N, BDBM50182584, AKOS022173729, .ALPHA.-PYRROLIDINOPENTIOPHENONE, .ALPHA.- PYRROLIDINOVALEROPHENONE, PD043928, NS00017263, VALEROPHENONE, 2-(1-PYRROLIDINYL)-, C22754, Q4734923
Theoretical properties:
molecular_formula: C15H21NO
molecular_weight: 231.33 g/mol
exact_mass: 231.162314293 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 17
topological_polar_surface_area: 20.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Alpha-pyrrolidinopentiophenone is an aromatic ketone that is valerophenone substituted by a pyrrolidin-1-yl at position 2. It is a designer drug. It has a role as a psychotropic drug and a dopamine uptake inhibitor. It is a member of benzenes, a N-alkylpyrrolidine and an aromatic ketone.
chebi: An aromatic ketone that is valerophenone substituted by a pyrrolidin-1-yl at position 2. It is a designer drug.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: α-Pyrrolidinovalerophenone (α-PVP), also known as α-pyrrolidinopentiophenone , O-2387, β-keto-prolintane, prolintanone, or desmethylpyrovalerone, or colloquially as flakka or gravel, is a synthetic stimulant of the cathinone class developed in the 1960s that has been sold as a designer drug and often consumed for recreational reasons. α-PVP is chemically related to pyrovalerone and is the ketone analog of prolintane.
Compound: naphyrone
SMILES: O=C(c1cc2c(cccc2)cc1)C(N3CCCC3)CCC
InChIKey: DTNUPBSOODGRKW-UHFFFAOYSA-N
Synonyms: naphyrone, 850352-53-3, naphthylpyrovalerone, beta-Naphyrone, O-2482, DEA No. 1258, 96ON64182B, J2.929.920J, DTXSID301014192, NRG-1 (naphyrone) cpd, RefChem:832049, DTXCID701436736, 1-(Naphthalen-2-yl)-2-(pyrrolidin-1-yl)pentan-1-one, Naphyrone (O-2482), 1-naphthalen-2-yl-2-pyrrolidin-1-ylpentan-1-one, CHEMBL204759, 1-Pentanone, 1-(2-naphthalenyl)-2-(1-pyrrolidinyl)-, UNII-96ON64182B, 1-naphthalen-2-yl-2-pyrrolidin-1-yl-pentan-1-one, .BETA.-NAPHYRONE, orb134673, SCHEMBL4939526, SCHEMBL29354262, BDBM50182546, AKOS015898953, PD046469, DB-336873, NS00015475, Q2443360, (RS)-1-NAPHTHALEN-2-YL-2-PYRROLIDIN-1-YLPENTAN-1-ONE
Theoretical properties:
molecular_formula: C19H23NO
molecular_weight: 281.4 g/mol
exact_mass: 281.177964357 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 21
topological_polar_surface_area: 20.3 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: Naphyrone, also known as O-2482 and naphthylpyrovalerone, is a stimulant drug of the cathinone and naphthylaminopropane families. It was derived from pyrovalerone and acts as a serotonin–norepinephrine–dopamine reuptake inhibitor (SNDRI). Naphyrone has been reported as a novel designer drug. No safety or toxicity data is available on the drug.
The drug has been marketed under the name "NRG-1," although only a minority of samples of substances sold under this name have been found to actually contain naphyrone,  and even samples that proved to contain genuine β-naphyrone were in some cases also found to contain the 1-naphthyl isomer α-naphyrone in varying proportions, further confusing the reported effects profile.
Compound: 4'-methyl-alpha-pyrrolidinobutyrophenone
SMILES: O=C(c1ccc(C)cc1)C(N2CCCC2)CC
InChIKey: NXNPGAAZKYDOPW-UHFFFAOYSA-N
Synonyms: 4'-methyl-alpha-pyrrolidinobutyrophenone, RefChem:911763, 1-(4-Methylphenyl)-2-(1-pyrrolidinyl)-1-butanone, 4-Mpbp, B1GB3U8YGM, 732180-91-5, J2.227.718I, UNII-B1GB3U8YGM, 1-(4-methylphenyl)-2-pyrrolidin-1-ylbutan-1-one, 1-Butanone, 1-(4-methylphenyl)-2-(1-pyrrolidinyl)-, 4'-Methyl-alpha-pyrrolidinobutiophenone, 4'-Methyl-alpha-pyrrolizinobutyrophenone, 4-ME-.ALPHA.-PBP, SCHEMBL15162038, NXNPGAAZKYDOPW-UHFFFAOYSA-N, 4-Methyl-a-pyrrolidinobutiophenone, DTXSID201024526, PD048084, NS00015472, 4'-METHYL-.ALPHA.-PYRROLIDINOBUTIOPHENONE, 4'-METHYL-.ALPHA.-PYRROLIZINOBUTYROPHENONE, Q27274250
Theoretical properties:
molecular_formula: C15H21NO
molecular_weight: 231.33 g/mol
exact_mass: 231.162314293 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 17
topological_polar_surface_area: 20.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 4'-Methyl-α-pyrrolidinobutiophenone or MPBP is a stimulant compound which has been reported as a novel designer drug. It is closely related to pyrovalerone, being simply its chain-shortened homologue.
Compound: 2-(Pyrrolidin-1-yl)-1-(p-tolyl)hexan-1-one
SMILES: O=C(c1ccc(C)cc1)C(N2CCCC2)CCCC
InChIKey: YOSQVMGMENUCDX-UHFFFAOYSA-N
Synonyms: 2-(Pyrrolidin-1-yl)-1-(p-tolyl)hexan-1-one, 34138-58-4, 1-(4-methylphenyl)-2-pyrrolidin-1-ylhexan-1-one, Y8D4922F5K, 1-(4-METHYLPHENYL)-2-(PYRROLIDIN-1-YL)HEXAN-1-ONE, 4-ME-.ALPHA.-PHP, Hexanophenone, 4'-methyl-2-(1-pyrrolidinyl)-, DTXSID401028805, 1-Hexanone, 1-(4-methylphenyl)-2-(1-pyrrolidinyl)-, 4'-methyl-alpha-pyrrolidinohexanophenone, 4'-METHYL-ALPHA-PYRROLIDINOHEXIOPHENONE, 4'-METHYL-.ALPHA.-PYRROLIDINOHEXIOPHENONE, MPHP cpd, RefChem:462179, 4-ME-ALPHA-PHP, DTXCID201514420, 4'-Methyl-alpha-pyrrolidinohexiophenone (Other names: MPHP; 4'-methyl-alpha-pyrrolidinohexanophenone; 1-(4-methylphenyl)-2-(pyrrolidin-1-yl)hexan-1-one), 2-(pyrrolidin-1-yl)-1-p-tolylhexan-1-one, MPHP, 4'-Methyl-.alpha.-pyrrolidinohexanophenone, UNII-Y8D4922F5K, PV-4, SCHEMBL5190976, DEA NO. 7446, YOSQVMGMENUCDX-UHFFFAOYSA-N, PD049076, NS00017321, MPHP (4'-Methyl-alpha-pyrrolidinohexiophenone), R,S-4'-methyl-.alpha.-pyrrolidinohexanophenone, Q4637039
Theoretical properties:
molecular_formula: C17H25NO
molecular_weight: 259.4 g/mol
exact_mass: 259.193614421 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 6
heavy_atom_count: 19
topological_polar_surface_area: 20.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: The following drugs are controlled by the German Narcotic Drugs Act (German: Betäubungsmittelgesetz or BtMG). Trade and possession of these substances without licence or prescription is considered illegal; prescription is illegal for drugs on Anlage I and II and drugs on Anlage III require a special prescription form.
Compound: alpha-PBP
SMILES: O=C(c1ccccc1)C(N2CCCC2)CC
InChIKey: GSESDIFGJCCBHN-UHFFFAOYSA-N
Synonyms: alpha-PBP, Alpha-Pyrrolidinobutiophenone, Y4B3AXV4I4, DEA No. 7546, .ALPHA.-PBP, J3.264.587I, .ALPHA.-PYRROLIDINOBUTIOPHENONE, BUTYROPHENONE, 2-(1-PYRROLIDINYL)-, 1-BUTANONE, 1-PHENYL-2-(1-PYRROLIDINYL)-, RefChem:555931, 1-Phenyl-2-(pyrrolidin-1-yl)butan-1-one, 13415-82-2, UNII-Y4B3AXV4I4, a-PBP, 1-phenyl-2-pyrrolidin-1-ylbutan-1-one, 1-Phenyl-2-(1-pyrrolidinyl)-1-butanone, SCHEMBL4939421, CHEBI:197435, GSESDIFGJCCBHN-UHFFFAOYSA-N, DTXSID201016919, PD046467, NS00017906, Q4734918
Theoretical properties:
molecular_formula: C14H19NO
molecular_weight: 217.31 g/mol
exact_mass: 217.146664230 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 16
topological_polar_surface_area: 20.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Alpha-pyrrolidinobutiophenone is a N-alkylpyrrolidine and an aromatic ketone.
wikipedia: α-Pyrrolidinobutiophenone (α-PBP) is a stimulant compound developed in the 1960s which has been reported as a novel designer drug. It can be thought of as the homologue lying between the two better known drugs α-PPP and α-PVP.
Compound: 2,3-Methylenedioxyamphetamine
SMILES: O1c2c(cccc2OC1)CC(N)C
InChIKey: XOOVOZRNDZPGLF-UHFFFAOYSA-N
Synonyms: 2,3-Methylenedioxyamphetamine, 2,3-Mda, 6409S541PA, 1-(2,3-Methylenedioxyphenyl)-2-aminopropane, 1,3-Benzodioxole-4-ethanamine, alpha-methyl-, RefChem:555815, HCl of 1-(2,3-methylenedioxyphenyl)-2-aminopropane, HCl(+-)-isomer of 1-(2,3-methylenedioxyphenyl)-2-aminopropane, 23693-17-6, 1-(2H-1,3-benzodioxol-4-yl)propan-2-amine, 1-(1,3-dioxaindan-4-yl)propan-2-amine, BENZO FURY, UNII-6409S541PA, 5-methylenedioxyamphetamine, SCHEMBL394419, 2,3-MDA [NFLIS-DRUG], DTXSID00946494, AKOS006291195, PD048358, alpha-Methyl-1,3-benzodioxole-4-ethanamine, 2,3-METHYLENEDIOXYPHENYLISOPROPYLAMINE, NS00017604, EN300-6512522, Q4596763, 1,3-BENZODIOXOLE-4-ETHANAMINE, .ALPHA.-METHYL-
Theoretical properties:
molecular_formula: C10H13NO2
molecular_weight: 179.22 g/mol
exact_mass: 179.094628657 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 13
topological_polar_surface_area: 44.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 2,3-Methylenedioxyamphetamine, also known as 2,3-MDA or as ortho-MDA, is an amphetamine derivative which is mentioned in PiHKAL (Phenethylamines I Have Known and Loved) as a fairly potent and long-lasting stimulant drug, but with little or none of the entactogenic effects associated with its better-known structural isomer MDA.
Compound: 5,7-Dihydroxy-2-phenyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES: O=c1c2c(O)c(OC3OC(C(O)C(C3O)O)CO)c(O)cc2oc(c1)-c4ccccc4
InChIKey: WTYYPLMAODUDGW-UHFFFAOYSA-N
Synonyms: 5,7-Dihydroxy-2-phenyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Theoretical properties:
molecular_formula: C21H20O10
molecular_weight: 432.4 g/mol
exact_mass: 432.10564683 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 4
heavy_atom_count: 31
topological_polar_surface_area: 166 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Azaleatin
SMILES: O=c1c(O)c(oc2c1c(OC)cc(c2)O)-c3cc(O)c(O)cc3
InChIKey: RJBAXROZAXAEEM-UHFFFAOYSA-N
Synonyms: Azaleatin, 5-O-Methylquercetin, Quercetin 5-methyl ether, 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxychromen-4-one, SO52512D8G, UNII-SO52512D8G, O-METHYLQUERCETIN, 5-, CHEBI:2945, DTXSID80200945, FLAVONE, 3,3',4',7-TETRAHYDROXY-5-METHOXY-, 2-(3,4-DIHYDROXYPHENYL)-3,7-DIHYDROXY-5-METHOXY-4H-1-BENZOPYRAN-4-ONE 5-O-METHYLQUERCETIN, RefChem:115936, DTXCID10123436, 529-51-1, 5-O-Methyl Quercetin, 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-4H-chromen-4-one, 3,3',4',7-Tetrahydroxy-5-methoxyflavone, MFCD00017427, 2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-4H-1-benzopyran-4-one, CHEMBL470848, 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-, 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-5-methoxy-4H-1-benzopyran-4-one, SCHEMBL890990, orb1297454, SCHEMBL29929374, SCHEMBL31408172, 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-chromen-4-one, HY-N7653, BDBM50326483, LMPK12112546, AKOS040760285, EBC-515602, FM25557, MS-24650, SY076057, DB-052222, CS-0134981, G12068, Q2875086
Theoretical properties:
molecular_formula: C16H12O7
molecular_weight: 316.26 g/mol
exact_mass: 316.05830272 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 2
heavy_atom_count: 23
topological_polar_surface_area: 116 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Azaleatin is a monomethoxyflavone that is quercetin in which the hydroxy group at position 5 is replaced by a methoxy group. It has a role as a plant metabolite. It is a monomethoxyflavone, a tetrahydroxyflavone and a 7-hydroxyflavonol. It is functionally related to a quercetin.
chebi: A monomethoxyflavone that is quercetin in which the hydroxy group at position 5 is replaced by a methoxy group.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Azaleatin is a chemical compound. It is an O-methylated flavonol, a type of flavonoid. It was first isolated from the flowers of Rhododendron mucronatum in 1956 and has since been recorded in 44 other Rhododendron species, in Plumbago capensis, in Ceratostigma willmottiana and in Carya pecan. It has also been found in the leaves of Eucryphia.
Compound: 2-(3,4-Dihydroxyphenyl)-7-hydroxy-5-methoxy-4-oxo-4H-1-benzopyran-3-yl 6-deoxyhexopyranoside
SMILES: O=c1c(OC2OC(C(O)C(C2O)O)C)c(oc3c1c(OC)cc(c3)O)-c4cc(O)c(O)cc4
InChIKey: FYSMTINDJSASRR-UHFFFAOYSA-N
Synonyms: 2-(3,4-Dihydroxyphenyl)-7-hydroxy-5-methoxy-4-oxo-4H-1-benzopyran-3-yl 6-deoxyhexopyranoside
Theoretical properties:
molecular_formula: C22H22O11
molecular_weight: 462.4 g/mol
exact_mass: 462.11621151 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 4
heavy_atom_count: 33
topological_polar_surface_area: 175 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Robinobiose
SMILES: O1[C@@H](O)[C@H](O)[C@@H](O)[C@H]([C@H]1CO[C@@H]2O[C@H]([C@H](O)[C@H]([C@H]2O)O)C)O
InChIKey: OVVGHDNPYGTYIT-PEPLWKDOSA-N
Synonyms: Robinobiose, (2R,3R,4S,5R,6R)-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxymethyl)tetrahydropyran-2,3,4,5-tetrol, (2R,3R,4S,5R,6R)-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol, RefChem:179726, GlyTouCan:G13065PS, G13065PS, Robinose, 17074-00-9, 6-O-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-galactopyranose, C08246, AC1L9B5A, Rha(a1-6)b-Gal, SureCN4385435, SCHEMBL4385435, DTXSID101028806, OR34982, 6-O-a-rhamnopyranosyl-b-galactopyranoside, Q3035351, 6-O-(6-Deoxy-a-L-mannopyranosyl)-b-D-galactopyranose
Theoretical properties:
molecular_formula: C12H22O10
molecular_weight: 326.30 g/mol
exact_mass: 326.12129689 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 3
heavy_atom_count: 22
topological_polar_surface_area: 169 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A glycosyllgalactose that is the 6-<em>O</em>-fucoside of α-<small>D</small>-galactopyranoside.
wikipedia: Robinose is a disaccharide composed of 6″-O-α-rhamnopyranosyl-β-galactopyranoside.  The sugar can be found in Acalypha hispida.
Robinin is a kaempferol-3-O-robinoside-7-O-rhamnoside.
Compound: 20980-22-7
SMILES: n1c(nccc1)N2CCNCC2
InChIKey: MRBFGEHILMYPTF-UHFFFAOYSA-N
Synonyms: 20980-22-7, 2-(Piperazin-1-yl)pyrimidine, 1-(2-Pyrimidinyl)piperazine, Pyrimidine, 2-(1-piperazinyl)-, 1-pyrimidinylpiperazine, H3B5B38F56, DTXSID00864967, MJ-13653, RefChem:422655, DTXCID80208042, 244-135-5, 2-(1-Piperazinyl)pyrimidine, 1-(2-Pyrimidyl)piperazine, 2-piperazin-1-ylpyrimidine, 2-piperazinopyrimidine, 2-Piperazino-pyrimidine, Buspirone EP Impurity A, MFCD00040742, 2-piperazin-1-yl-pyrimidine, 1-PP, pyrimidinylpiperazine, 1-(2-Pyrimidyl)-piperazine, 1-(pyrimidin-2-yl)piperazine, 125523-53-7, N-(2-Pyrimidinyl)piperazine, 4-(2-Pyrimidinyl)piperazine, 1-(2-Pyrimidinyl)-piperazine, 2-piperazinylpyrimidine, CHEMBL724, Campiron, Campirone, Kampirone, 2-(piperazinyl)pyrimidine, 1-(2-pyrimidyl) piperazine, 1-Pyrimidin-2-yl-piperazine, EINECS 244-135-5, BRN 0151178, MJ 13653, Maybridge1_004282, n-(2-pyridinyl)piperazine, N-(2-pyrimidyl)piperazine, 1-(2-pyrimidyl)piperizine, 1-(2pyrimidinyl)piperazine, 1-pyrimidin-2-ylpiperazine, 1-pyrimidin-2-yl-piperazin, 2-piperazin-1-yl pyrimidine, SCHEMBL38004, 1-(2-pyrimidinyl) piperzine, N-(pyrimidin-2-yl)piperazine, SCHEMBL169214, SCHEMBL893739, UNII-H3B5B38F56, 1-(2-pyrimidinyl) piperazine, 2- (1-piperazinyl)pyrimidine, 2-(1-piperazinyl)-pyrimidine, 4-(2-pyrimidinyl) piperazine, 1-(pyrimidine-2-yl)piperazine, orb1307714, orb3141419, SCHEMBL1466733, SCHEMBL1478566, SCHEMBL7086842, SCHEMBL7356574, 2-(1-Piperazinyl)pyrimidine #, MRBFGEHILMYPTF-UHFFFAOYSA-, CHEBI:166562, 1-(2-Pyrimidyl)piperazine, 98%, BDBM50007403, EBC-04084, PDSP1_000483, PDSP2_000481, SBB003913, STK088200, AKOS000264519, AC-1840, CS-W004464, FP05049, FS-1244, HY-W004464, MSK157138-100M, SDCCGMLS-0065816.P001, MSK157138-1000M, NCGC00247000-01, BP-13017, PD014414, DB-027250, DB-259919, NS00015530, P1110, ST45155146, EN300-33983, F11219, 4-25-00-02083 (Beilstein Handbook Reference), F009854, Buspirone Metabolite (1-(2-Pyrimidyl)-Piperazine), Q7263602, BUSPIRONE HYDROCHLORIDE IMPURITY A [EP IMPURITY], F2169-0996, Z262221634, 1-(2-Pyrimidyl)piperazine Solution in Methanol, 1000ug/mL, 1-(2-Pyrimidyl)piperazine Solution in Methanol, 100ug/mL, InChI=1/C8H12N4/c1-2-10-8(11-3-1)12-6-4-9-5-7-12/h1-3,9H,4-7H2
Theoretical properties:
molecular_formula: C8H12N4
molecular_weight: 164.21 g/mol
exact_mass: 164.106196400 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 12
topological_polar_surface_area: 41.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 1-(2-Pyrimidyl)piperazine is a N-arylpiperazine.
chembl: 2-PIPERAZIN-1-YL-PYRIMIDINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Tandospirone, sold under the brand name Sediel, is an anxiolytic and antidepressant medication used in Japan and China, where it is marketed by Dainippon Sumitomo Pharma. It is a member of the azapirone class of drugs and is closely related to other azapirones like buspirone and gepirone.
Tandospirone was introduced for medical use in Japan in 1996 and in China in 2004.
Compound: 1-(3-methylphenyl)propan-2-amine
SMILES: NC(Cc1cc(ccc1)C)C
InChIKey: KCTJOEASAHXBBW-UHFFFAOYSA-N
Synonyms: 1-(3-methylphenyl)propan-2-amine, 3-Methylamphetamine, 588-06-7, EZH69QJQ4C, PAL-314, DTXSID201017179, RefChem:911525, DTXCID301467735, Amphetamine-3-methyl, 3-MEA, UNII-EZH69QJQ4C, SCHEMBL2563917, SCHEMBL29968153, KCTJOEASAHXBBW-UHFFFAOYSA-N, AAA58806, 1-(3-Methylphenyl)-2-propanamine #, AKOS000152711, AKOS017269167, MB05181, NS00100998, EN300-713913, N11054, Q4634168, F0798-0601
Theoretical properties:
molecular_formula: C10H15N
molecular_weight: 149.23 g/mol
exact_mass: 149.120449483 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 11
topological_polar_surface_area: 26 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 3-Methylmethcathinone (3-MMC), also known as metaphedrone, is a designer drug from the substituted cathinone family. 3-MMC is a monoamine transporter substrate (a substance acted upon by monoamine transporters in the brain) that potently releases and inhibits the reuptake of dopamine and norepinephrine, as well as displaying moderate serotonin releasing activity.
3-Methylmethcathinone is a structural isomer of mephedrone (4-methylmethcathinone), and as such is illegal via blanket bans in many countries that have banned mephedrone. However, 3-MMC has still appeared on the recreational drug market as an alternative to mephedrone, and was first identified being sold in Sweden in 2012. Unlike some other synthetic cathinones, 3-MMC has been evaluated in at least one large mammal study.
Compound: 56469-25-1
SMILES: O1c2c(c(O)cc(c2)CCCCC)[C@@H]3C[C@H](O)CC[C@H]3C1(C)C
InChIKey: AAIHVZNCFQTVCA-BZUAXINKSA-N
Synonyms: 56469-25-1, (+/-)-9-nor-9beta-hydroxy Hexahydrocannabinol, ()-9-Nor-9-hydroxy Hexahydrocannabinol, ( inverted exclamation markA)-9-Nor-9|A-hydroxy Hexahydrocannabinol, CHEMBL351879, DTXSID001355935, PD164068, HY-168793, (+/-)-9-Nor-9beta-Hydroxyhexahydrocannabinol
Theoretical properties:
molecular_formula: C20H30O3
molecular_weight: 318.4 g/mol
exact_mass: 318.21949481 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 23
topological_polar_surface_area: 49.7 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: Finchville is an unincorporated community within Shelby County, Kentucky, United States.
Compound: 3-Methoxyamphetamine
SMILES: O(c1cc(ccc1)CC(N)C)C
InChIKey: VEJWNIYARKAHFI-UHFFFAOYSA-N
Synonyms: 3-Methoxyamphetamine, 17862-85-0, m-Methoxyamphetamine, meta-Methoxyamphetamine, Benzeneethanamine, 3-methoxy-alpha-methyl-, C2B7C98LY8, RefChem:911482, 1-(3-methoxyphenyl)propan-2-amine, CHEMBL16247, MFCD00869559, 2-(3-Methoxyphenyl)-1-methylethylamine, 66033-00-9, 66033-04-3, 3-methoxyamphetamine -, (R)-1-(3-Methoxyphenyl)-2-propanamine, (S)-1-(3-Methoxyphenyl)-2-propanamine, 2-(3-Methoxy-phenyl)-1-methyl-ethylamine, 3-Methoxyphenylisopropylamine, NCIOpen2_006073, UNII-C2B7C98LY8, SCHEMBL269071, m-Methoxy-a-methylphenethylamine, SCHEMBL30813013, DTXSID00939104, 3-Methoxy-a-methylbenzeneethanamine, 1-(3-methoxyphenyl)-2-propylamine, 1-(3-Methoxyphenyl)-2-propanamine, BDBM50024211, MFCD20449316, MFCD20458176, AKOS000157039, 1-(3-Methoxyphenyl)-2-propanamine #, AB76426, AB76439, MB01562, 3-methoxy-alpha-methyl-benzeneethanamine, NCI60_042089, PD046544, SY384401, SY384402, SY384405, DB-225659, NS00018415, (+)-2-(3-methoxyphenyl)-1-methylethylamine, M-METHOXY-.ALPHA.-METHYLPHENETHYLAMINE, Benzeneethanamine, 3-methoxy-a-methyl- (9CI), 2-(3-Methoxy-phenyl)-1-methyl-ethylamine(MMA), (+/-)2-(3-Methoxy-phenyl)-1-methyl-ethylamine, Q4634160, (1R)-2-(3-METHOXYPHENYL)-1-METHYLETHYLAMINE, (1S)-2-(3-METHOXYPHENYL)-1-METHYLETHYLAMINE, BENZENEETHANAMINE, 3-METHOXY-.ALPHA.-METHYL-, Phenethylamine, m-methoxy-a-methyl- (6CI,7CI,8CI)
Theoretical properties:
molecular_formula: C10H15NO
molecular_weight: 165.23 g/mol
exact_mass: 165.115364102 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 12
topological_polar_surface_area: 35.3 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-Methoxyamphetamine (3-MA), also known as meta-methoxyamphetamine (MMA), is a monoamine releasing agent (MRA) of the amphetamine family. It is a positional isomer of para-methoxyamphetamine (PMA; 4-methoxyamphetamine). The drug has been encountered as a novel designer drug.