JAZL/ChemGist-CHON huggingface dataset:
Compound: Indoline
SMILES: N1c2c(cccc2)CC1
InChIKey: LPAGFVYQRIESJQ-UHFFFAOYSA-N
Synonyms: Indoline, 496-15-1, 2,3-Dihydro-1H-indole, 2,3-DIHYDROINDOLE, 1H-Indole, 2,3-dihydro-, 6DPT9AB2NK, DTXSID9052133, CHEBI:43295, RefChem:790979, DTXCID4030702, 207-816-8, 1-Azaindan, Dihydroindole, 1H-Indole, dihydro-, 30922-25-9, MFCD00005705, Azaindane, EINECS 207-816-8, BRN 0111915, aza-indane, indoline-, AI3-39164, 1-Azaindan; 1H-Indoline; 2,3-Dihydro-1H-indole; 2,3-Dihydroindole;, Indoline, 19, Indole, 2,3-dihydro-, UNII-6DPT9AB2NK, 2,3-dihydro-1 H-indole, SCHEMBL5629, SCHEMBL19677, SCHEMBL19678, SCHEMBL19679, SCHEMBL27008, 5-20-06-00238 (Beilstein Handbook Reference), BIDD:GT0113, SCHEMBL104221, SCHEMBL104509, SCHEMBL104616, SCHEMBL107331, SCHEMBL313033, SCHEMBL452182, CHEMBL388803, orb3029394, SCHEMBL1162529, SCHEMBL1162557, SCHEMBL1162597, SCHEMBL1162635, SCHEMBL1162910, SCHEMBL1162960, SCHEMBL5807486, SCHEMBL10336501, SCHEMBL15902213, SCHEMBL29074429, SCHEMBL29360339, BDBM92697, PDK0239, Indoline, ReagentPlus(R), 99%, HY-Y0788, indoline; 1H-Indole, 2,3-dihydro, AC-531, BBL004502, SBB004291, STK182863, AKOS000119725, Indoline, purum, >=98.0% (GC), CS-W009145, PS-5755, SB66078, Indoline, Vetec(TM) reagent grade, 98%, SY012760, I0033, NS00014420, ST51026264, EN300-19816, P19974, AG-690/11351758, AG-690/11351771, F068790, Q2613101, F2190-0413, Z104475582, InChI=1/C8H9N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,9H,5-6H
Theoretical properties:
molecular_formula: C8H9N
molecular_weight: 119.16 g/mol
exact_mass: 119.073499291 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:
pubchem: Indoline is a member of indoles.
chembl: INDOLINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Indoline is an aromatic heterocyclic organic compound with the chemical formulation C8H9N. It has a bicyclic structure, consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing ring. The compound is based on the indole structure, but the 2-3 bond is saturated. By oxidation/dehydrogenation it can be converted to indole.
Indoline can be produced from the reaction of indole, zinc and 85% phosphoric acid. It was used to make Indocaine.
Compound: Isoindoline
SMILES: N1Cc2ccccc2C1
InChIKey: GWVMLCQWXVFZCN-UHFFFAOYSA-N
Synonyms: Isoindoline, 1H-Isoindole, 2,3-dihydro-, RefChem:791883, 628-708-0, InChI=1/C8H9N/c1-2-4-8-6-9-5-7(8)3-1/h1-4,9H,5-6H, 496-12-8, 2,3-dihydro-1H-isoindole, MFCD00605324, 2-Azaindan, 1,3-dihydro-2H-isoindole, 1,3-dihydroisoindole, CHEMBL118475, F1993-0036, DIHYDROISOINDOLE, iso-indoline, Isoindoline, 97%, 1,2-dihydroisoindole, SCHEMBL2948, SCHEMBL10612, SCHEMBL21726, SCHEMBL23593, SCHEMBL130192, SCHEMBL130299, SCHEMBL453062, 4G7B55YCK6, SCHEMBL1162545, SCHEMBL1162584, SCHEMBL1162639, SCHEMBL2746647, SCHEMBL2764305, SCHEMBL5189879, SCHEMBL9629175, SCHEMBL9629177, SCHEMBL15902127, SCHEMBL29351494, DTXSID20964291, SMSSF-0613559, BDBM50052887, STK077165, AKOS000283835, CCG-358143, CS-W011212, FI11402, MB01342, AC-20744, PD180131, SY006104, TS-01612, DB-012454, I0751, EN300-50619, F303175, Q2598923, F2158-0930
Theoretical properties:
molecular_formula: C8H9N
molecular_weight: 119.16 g/mol
exact_mass: 119.073499291 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:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Isoindoline is a heterocyclic organic compound with the molecular formula C8H9N. The parent compound has a bicyclic structure, consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing ring. The compound's structure is similar to indoline except that the nitrogen atom is in the 2 position instead of the 1 position of the five-membered ring.  Isoindoline itself is not commonly encountered, but several derivatives are found in nature and some synthetic derivatives are commercially valuable drugs, e.g. lenalidomide and pazinaclone.
Compound: Oxindole
SMILES: O=C1Nc2ccccc2C1
InChIKey: JYGFTBXVXVMTGB-UHFFFAOYSA-N
Synonyms: Oxindole, 59-48-3, 2-Oxindole, 2-Indolinone, 1,3-Dihydro-2H-indol-2-one, 1,3-Dihydroindol-2-one, Oxindol, Indol-2(3H)-one, 2H-Indol-2-one, 1,3-dihydro-, Indoline-2-one, DICLOFENAC IMPURITY E, indol-2-ol, 0S9338U62H, NSC-274863, DTXSID80870389, RefChem:477580, DTXCID70818114, 200-429-5, 2-hydroxyindole, Indolin-2-one, 2-Oxoindoline, MFCD00005711, 2-Oxindoline, 2-OXOINDOLE, 2,3-dihydro-1H-indol-2-one, Diclofenac EP Impurity E, 1,3-dihydro-indol-2-one, INDOLINONE, Oxindole (2-Indolone), 2-INDOLONE, NSC 274863, 2,3-Dihydroindol-2-one, 2Oxindole, 2-Ketoindoline, UNII-0S9338U62H, indolin 2-one, EINECS 200-429-5, indolin-2(1H)-one, 2(1H,3H)indolone, BRN 0114692, 2-Oxindole, 97%, 2(1H,3H)-indolone, 2,3-Dihydroindole-2-one, SCHEMBL19504, 5-21-08-00007 (Beilstein Handbook Reference), CHEMBL40823, SCHEMBL124176, SCHEMBL124177, SCHEMBL302509, SCHEMBL443143, SCHEMBL791635, SCHEMBL970504, 1,3-dihydro-2H-indol-2-on, orb1311046, SCHEMBL1097748, SCHEMBL3616940, SCHEMBL4787144, SCHEMBL9305641, SCHEMBL15901937, SCHEMBL29358826, CHEBI:31697, HMS1647D16, 1,3-dihydro-(2H)-indol-2-One, 1,3-Dihydro-2H-indol-2-one #, Fr16741, o-(Aminophenyl)-acetic acid lactam, CS-M2997, HY-Y0061, STR01316, AB7349, BDBM50434120, EBC-00531, NSC274863, s4861, SBB004215, STK336410, AKOS000119409, AB00523, AC-3269, CCG-266121, CG-0513, FI24580, NCGC00382195-02, BP-12514, SY004718, 2-Oxindole, purum, >=97.0% (HPLC), DB-011627, NS00014928, O0272, ST45053125, EN300-20422, AH-034/32845032, DICLOFENAC SODIUM IMPURITY E [EP IMPURITY], F093498, Q2018788, DICLOFENAC POTASSIUM IMPURITY E [EP IMPURITY], DICLOFENAC POTASSIUM IMPURITY I [EP IMPURITY], F0918-7910, Z104478112, InChI=1/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10
Theoretical properties:
molecular_formula: C8H7NO
molecular_weight: 133.15 g/mol
exact_mass: 133.052763847 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 29.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.000132 [mmHg]
Descriptions:
pubchem: Indolin-2-one is an indolinone carrying an oxo group at position 2. It is an indolinone and a gamma-lactam.
chebi: An indolinone carrying an oxo group at position 2.
chembl: OXINDOLE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Oxindole (2-indolone) is an aromatic heterocyclic organic compound with the formula C6H4CH2C(O)NH. It has a bicyclic structure, consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing ring. Oxindole is a modified indoline with a substituted carbonyl at the second position of the 5-member indoline ring.  Classified as a cyclic amide, it is a pale yellow solid.
Compound: 733717-87-8
SMILES: O=C(O)C[C@@H]1OCC(C)(C)NC1
InChIKey: SEYCKMQSPUVYEF-LURJTMIESA-N
Synonyms: 733717-87-8, SCH-50911 free base, SCH-50911, SCH 50911 free base, (2S)-(+)-5,5-Dimethyl-2-morpholineaceticacid, 13OB0KEU61, (S)-2-(5,5-Dimethylmorpholin-2-yl)acetic acid, 2-Morpholineacetic acid, 5,5-dimethyl-, (2S)-, SCH50911, NCGC00024915-02, [(2s)-5,5-Dimethylmorpholin-2-Yl]acetic Acid, DTXCID8025670, SCH 50911 (hydrochloride), CAS-160415-07-6, Spectrum_001764, UNII-13OB0KEU61, MFCD05662362, Biomol-NT_000243, KBioSS_002245, SCHEMBL340881, 2-Morpholineaceticacid,5,5-dimethyl-,hydrochloride(1:1),(2S)-, BPBio1_000749, GTPL1075, orb1708562, CHEMBL1895916, KBio2_002244, KBio2_004812, KBio2_007380, DTXSID701336120, GLXC-02804, Tox21_110936, EX-A14358, HY-12783A, AKOS006281395, Tox21_110936_1, NCGC00024915-03, NCGC00024915-04, NCGC00024915-07, DA-77742, MS-33235, (2S)-5,5-dimethyl-2-morpholineacetic acid, CS-0021175, (2s)(+)-5,5-dimethyl-2-morpholineacetic acid, SR-01000597489, Q7389135, SR-01000597489-1
Theoretical properties:
molecular_formula: C8H15NO3
molecular_weight: 173.21 g/mol
exact_mass: 173.10519334 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 12
topological_polar_surface_area: 58.6 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: The following is a partial list of minor planets, running from minor-planet number 733001 through 734000, inclusive. The primary data for this and other partial lists is based on JPL's "Small-Body Orbital Elements" and data available from the Minor Planet Center. Critical list information is also provided by the MPC, unless otherwise specified from Lowell Observatory. A detailed description of the table's columns and additional sources are given on the main page including a complete list of every page in this series, and a statistical break-up on the dynamical classification of minor planets.
Also see the summary list of all named bodies in numerical and alphabetical order, and the corresponding naming citations for the number range of this particular list. New namings may only be added to this list after official publication, as the preannouncement of names is condemned by the Working Group for Small Bodies Nomenclature of the International Astronomical Union.
Compound: Fencamfamin
SMILES: N(C1C(c2ccccc2)C3CCC1C3)CC
InChIKey: IKFBPFGUINLYQI-UHFFFAOYSA-N
Synonyms: Fencamfamin, Fencamfamine, Fencamfaminum, phencamphamine, Fencanfamina, Fencamfamina, 2-Ethylamino-3-phenylnorbornane, 3-Phenyl-N-ethyl-2-norbornanamine, 1209-98-9, 2-NORBORNANAMINE, N-ETHYL-3-PHENYL-, 2-Phenyl-3-ethylaminobicyclo(2.2.1)heptane, N-Ethyl-3-phenylbicyclo[2.2.1]heptan-2-amine, NME1I5IGBK, Bicyclo(2.2.1)heptan-2-amine, N-ethyl-3-phenyl-, DTXSID60862601, N06BA06, N-ethyl-3-phenylbicyclo(2.2.1)heptan-2-amine, 2-ethylamino-3-phenylnorcamphane, RefChem:921522, DTXCID80811338, Reactivan, Euvitol, Fenacamfamin, Fencamfamina [DCIT], Fencamfamine [INN-French], Fencamfaminum [INN-Latin], Fencanfamina [INN-Spanish], Fencamfamin [INN:BAN], Fencamfamin (INN), UNII-NME1I5IGBK, Femcamfamine, DEA No. 1760, CHEMBL7010, SCHEMBL156977, CHEBI:134895, IKFBPFGUINLYQI-UHFFFAOYSA-N, DB01463, NS00003664, D07343, N-Ethyl-3-phenylbicyclo[2.2.1]heptan-2-amine #, Q3742409
Theoretical properties:
molecular_formula: C15H21N
molecular_weight: 215.33 g/mol
exact_mass: 215.167399674 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 3
heavy_atom_count: 16
topological_polar_surface_area: 12 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: 2.95e-03 g/L
Descriptions:
pubchem: Fencamfamin is a monoterpenoid.
chembl: FENCAMFAMIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Fencamfamin (INN), also known as fencamfamine or by the brand names Glucoenergan and Reactivan, is a stimulant which was developed by Merck in the 1960s.
Compound: D-Prolinol
SMILES: OC[C@@H]1NCCC1
InChIKey: HVVNJUAVDAZWCB-RXMQYKEDSA-N
Synonyms: D-Prolinol, 68832-13-3, (R)-Pyrrolidin-2-ylmethanol, [(2R)-pyrrolidin-2-yl]methanol, (2R)-pyrrolidin-2-ylmethanol, (2r)-2-pyrrolidinemethanol, (R)-2-PYRROLIDINEMETHANOL, (R)-PROLINOL, Prolinol, (R)-, 2-PYRROLIDINEMETHANOL, (2R)-, (R)-(-)-2-(Hydroxymethyl)pyrrolidine, (R)-(-)-PROLINOL, (R)-1-Pyrrolidin-2-ylmethanol, (-)-2-pyrrolidinemethanol, (r)-pyrrolidin-2-methanol, 2-Pyrrolidinemethanol, (R)-, (R)-2-(HYDROXYMETHYL)PYRROLIDINE, (2R)-2-Hydroxymethylpyrrolidine, (r)-(-)-pyrrolidine-2-methanol, H52Z235V6Y, (R)-1-(Pyrrolidin-2-yl)methanol, L-(Pyrrolidin-1-yl)methanol, CHEBI:84258, DTXSID301020303, ((2R)-pyrrolidin-2-yl)methanol, RefChem:868591, DTXCID401326801, 245-605-2, 629-147-4, (R)-(-)-2-Pyrrolidinemethanol, MFCD00064321, (R)-1-Pyrrolidin-2-yl-methanol, (R)-2-HYDROXYMETHYLPYRROLIDINE, Avanafil Impurity 40, D-(-)-Prolinol, ((2R)pyrrolidin-2-yl)methan-1-ol, 2-Pyrrolidinylmethanol #, (R)-Pyrrolidin-2-yl-methanol, (R)-2-hydroxymethyl-pyrrolidine, (D)-prolinol, (R)-2-Pyrrolidine methanol, SCHEMBL19071, (2R)-2-pyrrolidinylmethanol, (R)-pyrolidin-2-yl-methanol, (R)-pyrrolidine-2-ylmethanol, SCHEMBL384800, UNII-H52Z235V6Y, (R)-pyrrolidin-2-yl methanol, (R)-pyrrolidine-2-yl-methanol, SCHEMBL2388221, SCHEMBL5413819, (R)-2-(hydroxymethyl)pyrrolidin, (2R)-2-hydroxymethyl-pyrrolidine, (R)-(-)-2-Pyrrolidinylmethanol, (r)-(-)-2-pyrrolidine methanol, CS-D1509, STR08866, (R)-(-)-pyrrolidin-2-yl-methanol, SBB027252, AKOS000301897, AKOS005259748, (R)-(-)-2-(Hydroxymethyl)pyrrolidin, PS-9312, (R)-(-)-2-(hydroxymethyl)-pyrrolidine, (R)-(-)-2-Pyrrolidinemethanol, 99%, 32-13-3, AC-23551, BP-14079, SY013466, DB-230304, P1274, ST50336377, EN300-54891, D(-)Prolinol(Discontinued,See C4X-111871), (2R)-(-)-2-(HYDROXYMETHYL)PYRROLIDINE, F045535, Q7249621, D-Prolinol, purum, >=98.0% (sum of enantiomers, GC), 8GZ
Theoretical properties:
molecular_formula: C5H11NO
molecular_weight: 101.15 g/mol
exact_mass: 101.084063974 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 7
topological_polar_surface_area: 32.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: D-prolinol is the D-enantiomer of prolinol. Metabolite observed in cancer metabolism. It has a role as a human metabolite.
chebi: The <small>D</small>-enantiomer of prolinol. Metabolite observed in cancer metabolism.
wikipedia: Prolinol is a chiral amino-alcohol that is used as a chiral building block in organic synthesis. It exists as two enantiomers: the D and L forms.
Compound: L-Prolinol
SMILES: OC[C@H]1NCCC1
InChIKey: HVVNJUAVDAZWCB-YFKPBYRVSA-N
Synonyms: L-Prolinol, 23356-96-9, Prolinol, (S)-, L5GD8LDG49, RefChem:202731, L-(+)-Prolinol, (S)-PYRROLIDIN-2-YLMETHANOL, (S)-(+)-2-(Hydroxymethyl)pyrrolidine, [(2S)-pyrrolidin-2-yl]methanol, (S)-(+)-Prolinol, (S)-PROLINOL, (2S)-pyrrolidin-2-ylmethanol, (S)-(+)-2-Pyrrolidinemethanol, (2S)-2-PYRROLIDINEMETHANOL, MFCD00005255, 2-PYRROLIDINEMETHANOL, (2S)-, (S)-2-PYRROLIDINEMETHANOL, (2S)-2-(hydroxymethyl)pyrrolidine, CHEMBL1916080, (+)-2-PYRROLIDINEMETHANOL, (S)-2-HYDROXYMETHYLPYRROLIDINE, M03445, L-2-Pyrrolidinemethanol, (2S)-pyrrolidine-2-methanol, Pro-ol, (S)-1-pyrrolidin-2-yl-methanol, (L)-prolinol, L-2-(HYDROXYMETHYL)PYRROLIDINE, (S)-2pyrrolidinemethanol, (S)-(+)- Prolinol, 2-(S)-pyrrolidinemethanol, (S)-2-pyrrolidine methanol, (2s)-2-pyrrolidinylmethanol, 2(s)-hydroxymethylpyrrolidine, 2-Pyrrolidinemethanol, (S)-, SCHEMBL115932, SCHEMBL385765, (S)-pyrrolidin-2-yl-methanol, orb3029963, SCHEMBL1661424, SCHEMBL3429195, (2S)-2-hydroxymethylpyrrolidine, (S)-2-hydroxymethyl-pyrrolidine, 2-hydroxymethyl-(S)-pyrrolidine, (S)-(+)-Prolinol, 95%, (S)-2-(hydroxymethyl)pyrrolidin, (2S)-2-hydroxymethyl-pyrrolidine, (S)-2-(hydroxymethyl)pyrrolidine, 2-(S)-(hydroxymethyl)pyrrolidine, (s)-(+)-2-pyrrolidine methanol, (S)-(+)-2-pyrrolidine-methanol, (S)-(+)-Prolinol, 95per cent, Fr14549, ALBB-021094, CS-D1460, HY-Y1126, 2-Pyrrolidinemethanol  hydrochloride, (S)-(-)-pyrrolidin-2-yl-methanol, BDBM50357222, AKOS005259889, AC-8565, FP27179, PS-9388, (S)-1-PYRROLIDIN-2-YLMETHANOL, (S)-(+)-2-Pyrrolidinemethanol, 97%, (S)-(-)-2-(hydroxymethyl)-pyrrolidine, BP-14076, DB-344955, L-Prolinol(Discontinued,See C4X-111875), EN300-70033, F0001-0809, Z1123715411
Theoretical properties:
molecular_formula: C5H11NO
molecular_weight: 101.15 g/mol
exact_mass: 101.084063974 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 7
topological_polar_surface_area: 32.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: An amino alcohol formed by reduction of the amino acid proline.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Prolinol is a chiral amino-alcohol that is used as a chiral building block in organic synthesis. It exists as two enantiomers: the D and L forms.
SMILES: O=C(N)c1ccncc1
InChIKey: VFQXVTODMYMSMJ-UHFFFAOYSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A pyridinecarboxamide that is the monocarboxylic acid amide derivative of  isonicotinic acid.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Methylenedioxypyrovalerone
SMILES: O=C(c1cc2OCOc2cc1)C(N3CCCC3)CCC
InChIKey: SYHGEUNFJIGTRX-UHFFFAOYSA-N
Synonyms: Methylenedioxypyrovalerone, MDPV, 687603-66-3, 3,4-methylenedioxypyrovalerone, MDPK, E7LD6JMR0L, (3,4)-methylenedioxypyrovalerone, 1-Pentanone, 1-(1,3-benzodioxol-5-yl)-2-(1-pyrrolidinyl)-, J2.658.826J, MDPV compound, RefChem:389299, CHEBI:233286, 1-(2H-1,3-benzodioxol-5-yl)-2-(pyrrolidin-1-yl)pentan-1-one, MPDV cpd, UNII-E7LD6JMR0L, Pyrovalerone, methylendioxy-, Ivory Wave, Energy 1, Epitope ID:2279523, DEA No. 7535, 3,4-Methylenedioxy Pyrovalerone, SCHEMBL15161948, SCHEMBL29379296, HSDB 7980, 1-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylpentan-1-one, DTXSID90897461, SYHGEUNFJIGTRX-UHFFFAOYSA-N, 1-(Benzo[d][1,3]dioxol-5-yl)-2-(pyrrolidin-1-yl)pentan-1-one, PD021354, NS00008153, C22808, Q417010, 1-(1,3-benzodioxol-5-yl)-2-(pyrrolidin-1-yl)pentan-1-one, 1-(3,4-Methylenedioxyphenyl)-2-(pyrrolidin-1-yl)pentan-1-one, (RS)-1-(benzo[d][1,3]dioxol-5-yl)-2-(pyrrolidin-1-yl)pentan-1-one
Theoretical properties:
molecular_formula: C16H21NO3
molecular_weight: 275.34 g/mol
exact_mass: 275.15214353 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 20
topological_polar_surface_area: 38.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: White or light tan powder
color: White or light tan powder
melting_point: MW 311.80; MP: 238-239 °C with decomposition; Soluble in chloroform, methanol, deionized water /3,4-Methylenedioxypyrovalerone hydrochloride/
Descriptions:
pubchem: 3,4-methylenedioxypyrovalerone is an organic molecular entity. It has a role as a psychotropic drug, an adrenergic uptake inhibitor and a dopamine uptake inhibitor.
wikipedia: Methylenedioxypyrovalerone (MDPV) is a stimulant of the cathinone class that acts as a norepinephrine–dopamine reuptake inhibitor (NDRI).
Compound: PYROVALERONE
SMILES: O=C(c1ccc(C)cc1)C(N2CCCC2)CCC
InChIKey: SWUVZKWCOBGPTH-UHFFFAOYSA-N
Synonyms: PYROVALERONE, Pirovalerona, Pyrovaleronum, 3563-49-3, 4'-Methyl-2-(1-pyrrolidinyl)valerophenone, VOU69C02JP, J8.659B, 1-Pentanone, 1-(4-methylphenyl)-2-(1-pyrrolidinyl)-, 1-(4-methylphenyl)-2-pyrrolidin-1-yl-pentan-1-one, RefChem:871008, Pyrovalerone [INN], CHEMBL201960, CHEBI:134998, 1-(4-methylphenyl)-2-(pyrrolidin-1-yl)pentan-1-one, DEA No. 1485, UNII-VOU69C02JP, Pyrovaleronum [INN-Latin], Pirovalerona [INN-Spanish], PYROVALERONE [MI], Valerophenone, 4'-methyl-2-(1-pyrrolidinyl)-, Epitope ID:2279524, PYROVALERONE [MART.], PYROVALERONE [WHO-DD], SCHEMBL164376, DTXSID20863194, SWUVZKWCOBGPTH-UHFFFAOYSA-N, DAA56349, BDBM50182555, HY-U00296, CS-7265, 4'-methyl-alpha-pyrrolidinovalerophenone, NS00017901, 1-P-TOLYL-1-OXO-2-PYRROLIDINO-N-PENTANE, Q410824, 1-(4-methylphenyl)-2-pyrrolidin-1-yl pentan-1-one, 1-(4-Methylphenyl)-2-(1-pyrrolidinyl)-1-pentanone #
Theoretical properties:
molecular_formula: C16H23NO
molecular_weight: 245.36 g/mol
exact_mass: 245.177964357 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 18
topological_polar_surface_area: 20.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Pyrovalerone is an aromatic ketone.
chembl: PYROVALERONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Pyrovalerone (Centroton, 4-Methyl-β-keto-prolintane, Thymergix, O-2371) is a central nervous system (CNS) stimulant that acts as a norepinephrine–dopamine reuptake inhibitor (NDRI). It was developed in the 1980s and had briefly been approved in Spain and France for chronic fatigue or lethargy and as an appetite suppressant, but was withdrawn from both markets around 2001 due to safety concerns including problems with abuse and dependence. It is closely related on a structural level to a number of other cathinone stimulants, such as α-PVP, MDPV and prolintane.
Side effects of pyrovalerone include decreased appetite, anxiety, fragmented sleep or insomnia, and trembling, shaking, or muscle tremors. Withdrawal symptoms following abuse upon discontinuation often results in depression.
The R-enantiomer of pyrovalerone is devoid of pharmacologic activity.
Compound: alpha-Pyrrolidinopropiophenone
SMILES: O=C(c1ccccc1)C(N2CCCC2)C
InChIKey: KPUJAQRFIJAORQ-UHFFFAOYSA-N
Synonyms: alpha-Pyrrolidinopropiophenone, 19134-50-0, alpha-PPP, 1-Phenyl-2-(1-pyrrolidinyl)-1-propanone, 1-Propanone, 1-phenyl-2-(1-pyrrolidinyl)-, 01DP8CH58H, Propiophenone, 2-(1-pyrrolidinyl)-, J1.970.279K, DTXSID50897462, RefChem:915570, DTXCID101326802, 1-phenyl-2-pyrrolidin-1-ylpropan-1-one, UNII-01DP8CH58H, 1-phenyl-2-(pyrrolidin-1-yl)propan-1-one, a-Pyrrolidinopropiophenone, .ALPHA.-PPP, SCHEMBL6397487, SCHEMBL11037118, CHEBI:180548, KPUJAQRFIJAORQ-UHFFFAOYSA-N, AKOS009049710, .ALPHA.-PYRROLIDINOPROPIOPHENONE, .ALPHA.-PYRROLIDINO-PROPIOPHENONE, PD048499, NS00017320, 1-PHENYL-2-PYRROLIDIN-1-YL-PROPAN-1-ONE, Q4734920
Theoretical properties:
molecular_formula: C13H17NO
molecular_weight: 203.28 g/mol
exact_mass: 203.131014166 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 15
topological_polar_surface_area: 20.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Alpha-pyrrolidinopropiophenone is an aromatic ketone.
wikipedia: α-Pyrrolidinopropiophenone (α-PPP), is a stimulant drug. It is similar in structure to the appetite suppressant diethylpropion and has analogous effects in animals. Little is known about this compound, but it has been detected by laboratories in Germany as an ingredient in "ecstasy" tablets seized by law enforcement authorities. This drug has been found to produce stimulant effects in animals and produces highly stimulating effects in humans, based on the experiences of the individuals who have tried it. Most of the individuals who have tried it prefer α-PVP to it, but prefer this drug over α-PVT. It is said to lack euphoria compared to α-PVP.
α-PPP is illegal in the UK under the blanket ban on substituted cathinones, and due to its structural similarity to illegal drugs such as methcathinone and pyrovalerone it might be considered a controlled substance analogue in some countries such as the US, Australia and New Zealand. Analogues of α-PPP such as pyrovalerone and MDPV have been more widely used and are presumed to be more potent and addictive than α-PPP itself. Structure-activity relationships of these drugs suggest that a variety of ring-substituted analogues are likely to be potential drugs of abuse, and stimulant activity has been found for analogues with between 3 and 6 carbon atoms in the alkyl chain. It has been shown to have neurotoxic effects in animals.