JAZL/ChemGist-CHON huggingface dataset:
Compound: 3-Methoxymethamphetamine
SMILES: O(c1cc(ccc1)CC(NC)C)C
InChIKey: USQWRDRXXKZFDI-UHFFFAOYSA-N
Synonyms: 3-Methoxymethamphetamine, MMMA, Meta-methoxymethamphetamine, 93675-25-3, 25DLK14QZJ, 1-(3-methoxyphenyl)-N-methylpropan-2-amine, UNII-25DLK14QZJ, (1-(3-Methoxyphenyl)propan-2-yl)(methyl)amine, Benzeneethanamine, 3-methoxy-N,alpha-dimethyl-, Benzeneethanamine, 3-methoxy-N,alpha-dimethyl-, (+/-)-, SCHEMBL14655805, DTXSID00924757, USQWRDRXXKZFDI-UHFFFAOYSA-N, PD213106, DB-215544, NS00015357, Q4634161, BENZENEETHANAMINE, 3-METHOXY-N,.ALPHA.-DIMETHYL-, BENZENEETHANAMINE, 3-METHOXY-N,.ALPHA.-DIMETHYL-, (+/-)-
Theoretical properties:
molecular_formula: C11H17NO
molecular_weight: 179.26 g/mol
exact_mass: 179.131014166 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 13
topological_polar_surface_area: 21.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 3-Methoxymethamphetamine (also known as meta-methoxymethamphetamine or MMMA), which is most closely related to 3-methoxyamphetamine and PMMA and shares similar monoamine releasing effects, although its effects have not been studied so extensively as other related drugs.
Compound: SAKURANIN
SMILES: O=C1c2c(O[C@@H](C1)c3ccc(O)cc3)cc(OC)cc2O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO
InChIKey: NEPMMBQHELYZIW-YMTXFHFDSA-N
Synonyms: SAKURANIN, 529-39-5, NSC 407308, 59YX7QWM4S, CHEBI:81054, NSC-407308, (2S)-2-(4-hydroxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one, (2S)-2-(4-hydroxyphenyl)-7-methoxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3-dihydrochromen-4-one, RefChem:180868, NSC407308, (S)-5-(beta-D-Glucopyranosyloxy)-2,3-dihydro-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one, (2S)-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl beta-D-glucopyranoside, 4H-1-Benzopyran-4-one, 5-(.beta.-D-glucopyranosyloxy)-2,3-dihydro-2-(4-hydroxyphenyl)-7-methoxy-, (2S)-, UNII-59YX7QWM4S, CHEMBL495847, SCHEMBL29420388, DTXSID20967363, 4H-1-Benzopyran-4-one, 5-(beta-D-glucopyranosyloxy)-2,3-dihydro-2-(4-hydroxyphenyl)-7-methoxy-, (S)-, C17391, SAKURANETIN, 5-.BETA.-D-GLUCOPYRANOSIDE, Q3388148, (S)-5-beta-D-glucopyranosyloxy-2-(4-hydroxy-phenyl)-7-methoxy-chroman-4-one, (2S)-2-(4-hydroxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one, (2S)-5-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDRO-2-(4-HYDROXYPHENYL)-7-METHOXY-4H-1-BENZOPYRAN-4-ONE, 4H-1-BENZOPYRAN-4-ONE, 5-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDRO-2-(4-HYDROXYPHENYL)-7-METHOXY-, (S)-
Theoretical properties:
molecular_formula: C22H24O10
molecular_weight: 448.4 g/mol
exact_mass: 448.13694696 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 5
heavy_atom_count: 32
topological_polar_surface_area: 155 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Sakuranin is a flavanone glycoside that is sakuranetin attached to a beta-D-glucopyranosyl residue at position 5 via a glycosidic linkage. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a plant metabolite. It is a member of 4'-hydroxyflavanones, a monomethoxyflavanone, a monohydroxyflavanone and a flavanone glycoside. It is functionally related to a sakuranetin.
chebi: A flavanone glycoside that is  sakuranetin attached to a β-<small>D</small>-glucopyranosyl residue at position 5 via a glycosidic linkage.
chembl: SAKURANIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Sakuranin is a flavanone, a type of flavonoid. It is the O-glucoside of sakuranetin. It can be found in Prunus sp.
Compound: Irigenin
SMILES: O=c1c2c(O)c(OC)c(O)cc2occ1-c3cc(OC)c(OC)c(c3)O
InChIKey: TUGWPJJTQNLKCL-UHFFFAOYSA-N
Synonyms: Irigenin, 548-76-5, 5,7-dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxychromen-4-one, 6O4NX37350, CHEBI:81409, DTXSID90203285, 5,7,3'-Trimethoxy-6,4',5'-trimethoxyisoflavone, RefChem:148728, DTXCID90125776, 208-958-3, 5,7-Dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4H-chromen-4-one, 5,7-Dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4-benzopyrone, 5,7-Dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4H-1-benzopyran-4-one, 5,7,3'-trihydroxy-6,4',5'-trimethoxyisoflavone, Irigenin?, UNII-6O4NX37350, EINECS 208-958-3, Irigenin (Standard), MFCD00597047, IRIGENIN [MI], 3',5,7-Trihydroxy-4',5',6-trimethoxyisoflavone, SCHEMBL554864, CHEMBL487013, orb1303647, orb3140830, SCHEMBL30335091, HY-N2587R, TUGWPJJTQNLKCL-UHFFFAOYSA-N, HY-N2587, LMPK12050417, s9121, AKOS030632868, CCG-214382, EBC-510377, FI12116, AC-35036, BS-17232, DA-54377, CS-0022931, NS00033204, C17957, SR-05000002617, Q2481557, SR-05000002617-1, 5,7-Di-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxychromen-4-one, 5,7-dihydroxy-3-(3-hydroxy-4,5-dimethoxy-phenyl)-6-methoxy-chromen-4-one
Theoretical properties:
molecular_formula: C18H16O8
molecular_weight: 360.3 g/mol
exact_mass: 360.08451746 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 4
heavy_atom_count: 26
topological_polar_surface_area: 115 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Irigenin is a hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 5, 7 and 3' and methoxy groups at positions 6, 4' and 5' respectively. It has a role as a plant metabolite. It is a member of 4'-methoxyisoflavones and a hydroxyisoflavone. It is functionally related to an isoflavone.
chebi: A hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 5, 7 and 3' and methoxy groups at positions 6, 4' and 5' respectively.
chembl: IRIGENIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Irigenin is an O-methylated isoflavone, a type of flavonoid. It can be isolated from the rhizomes of the leopard lily (Belamcanda chinensis), and Iris kemaonensis.
Compound: Tectorigenin
SMILES: O=c1c2c(O)c(OC)c(O)cc2occ1-c3ccc(O)cc3
InChIKey: OBBCRPUNCUPUOS-UHFFFAOYSA-N
Synonyms: Tectorigenin, 548-77-6, 4',5,7-Trihydroxy-6-methoxyisoflavone, 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one, K 251T, 5,7,4'-Trihydroxy-6-methoxyisoflavone, 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one, 4',5',7-trihydroxy-6-methoxyisoflavone, 855130H9CO, CHEBI:9429, DTXSID50203286, RefChem:187696, DTXCID50125777, 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-, MFCD00597094, CHEMBL242740, Tectorigenine, 3-(4-hydroxyphenyl)-6-methoxy-5,7-bis(oxidanyl)chromen-4-one, BRN 0305601, UNII-855130H9CO, 5-Hydroxyglycitein, Spectrum_000761, Tectorigenin (Standard), SpecPlus_000145, TECTORIGENIN [MI], KBioSS_001241, 5-18-05-00311 (Beilstein Handbook Reference), ISOFLAVONE, 4',5,7-TRIHYDROXY-6-METHOXY-, DivK1c_006241, SCHEMBL351641, GTPL9738, orb1304154, SCHEMBL29353966, HY-N0792R, KBio1_001185, KBio2_001241, KBio2_003809, KBio2_006377, Tectorigenin, analytical standard, 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-chromen-4-one, EX-A6676, HY-N0792, BDBM50241222, LMPK12050385, s9122, AKOS015897084, CCG-267463, EBC-609564, FT73920, AS-56397, DA-58377, CS-0009804, T3729, Q3517006, 5,7-Dihydroxy-3-(4-hydroxy-phenyl)-6-methoxy-chromen-4-one, 5,7-dihydroxy-3-(4-hydroxy phenyl)-6-methoxy-4H-1-benzopyran-4-one, R0U
Theoretical properties:
molecular_formula: C16H12O6
molecular_weight: 300.26 g/mol
exact_mass: 300.06338810 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 2
heavy_atom_count: 22
topological_polar_surface_area: 96.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Tectorigenin is a methoxyisoflavone that is isoflavone substituted by a methoxy group at position 6 and hydroxy groups at positions 5, 7 and 4' respectively. It has a role as an anti-inflammatory agent and a plant metabolite. It is a methoxyisoflavone and a member of 7-hydroxyisoflavones. It is functionally related to an isoflavone.
chebi: A methoxyisoflavone that is  isoflavone substituted by a methoxy group at position 6 and hydroxy groups at positions 5, 7 and 4' respectively.
chembl: TECTORIGENIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Tectorigenin is an O-methylated isoflavone, a type of flavonoid. It ha been isolated from leopard lily (Belamcanda chinensis), Algerian iris (Iris unguicularis) and East Asian arrowroot (Pueraria thunbergiana).
Compound: psi-tectorigenin
SMILES: O=c1c2c(occ1-c3ccc(O)cc3)c(OC)c(O)cc2O
InChIKey: UYLQOGTYNFVQQX-UHFFFAOYSA-N
Synonyms: psi-tectorigenin, Isotectorigenin, 13111-57-4, Pseudotectorigenin, 5,7-dihydroxy-3-(4-hydroxyphenyl)-8-methoxychromen-4-one, 8HXB4THX7F, 5,7-Dihydroxy-3-(4-hydroxyphenyl)-8-methoxy-4H-1-benzopyran-4-one, 5,7,4'-Trihydroxy-8-methoxyisoflavone, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-hydroxyphenyl)-8-methoxy-, DTXSID00156899, RefChem:150020, DTXCID0079390, 5,7-Dihydroxy-3-(4-hydroxyphenyl)-8-methoxy-4H-chromen-4-one, UNII-8HXB4THX7F, BRN 0305254, psi -Tectorigenin, .PSI.-TECTORIGENIN, SCHEMBL571713, CHEMBL242741, SCHEMBL29783038, CHEBI:206201, UYLQOGTYNFVQQX-UHFFFAOYSA-N, BDBM50025622, LMPK12050429, SMP1_000231, Isoflavone, 4',5,7-trihydroxy-8-methoxy-, Q3409943
Theoretical properties:
molecular_formula: C16H12O6
molecular_weight: 300.26 g/mol
exact_mass: 300.06338810 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 2
heavy_atom_count: 22
topological_polar_surface_area: 96.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Psi-tectorigenin is a member of isoflavones.
chembl: PSI-TECTORIGENIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: ψ-Tectorigenin is an O-methylated isoflavone, a type of flavonoid. It can be isolated from Belamcanda chinensis, Dalbergia sissoo. It can also be isolated from the bacterium Nocardiopsis sp, and from the mold Stemphilium sp. No. 644.
Compound: Buphedrone
SMILES: O=C(c1ccccc1)C(NC)CC
InChIKey: DDPMGIMJSRUULN-UHFFFAOYSA-N
Synonyms: Buphedrone, MABP, 408332-79-6, alpha-Methylamino-butyrophenone, VD73947M0O, J2.929.921H, DTXSID701014170, RefChem:121920, DTXCID001436711, 2-(Methylamino)-1-phenylbutan-1-one, UNII-VD73947M0O, CHEMBL3298875, 2-(METHYLAMINO)-1-PHENYL-1-BUTANONE, alpha-methylaminobutyrophenone, SCHEMBL28190506, DDPMGIMJSRUULN-UHFFFAOYSA-N, BDBM50023180, AKOS015950992, .ALPHA.-METHYLAMINO-BUTYROPHENONE, 1-Butanone, 2-(methylamino)-1-phenyl-, NS00015383, Q4998026
Theoretical properties:
molecular_formula: C11H15NO
molecular_weight: 177.24 g/mol
exact_mass: 177.115364102 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 13
topological_polar_surface_area: 29.1 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: Buphedrone, also known as β-keto-N-methylphenylisobutylamine, is a stimulant of the phenethylamine and cathinone chemical classes that was first synthesized in 1928. It is a synthetic analogue of cathinone, a stimulant naturally occurring in the khat plant. Like many other synthetic cathinones (e.g. mephedrone), it is also found in so called "legal highs" (sometimes also called "bath salts"), a class of designer drugs used to bypass legal restrictions.
Compound: Lridin
SMILES: O=c1c2c(O)c(OC)c(OC3OC(C(O)C(C3O)O)CO)cc2occ1-c4cc(OC)c(OC)c(c4)O
InChIKey: LNQCUTNLHUQZLR-UHFFFAOYSA-N
Synonyms: Lridin, Iridin [M+H]+, AKOS037514696
Theoretical properties:
molecular_formula: C24H26O13
molecular_weight: 522.5 g/mol
exact_mass: 522.13734088 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 13
rotatable_bond_count: 7
heavy_atom_count: 37
topological_polar_surface_area: 194 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A glycosyloxyisoflavone that is  irigenin substituted by a β-<small>D</small>-glucopyranosyl residue at position 7 via a glycosidic linkage.
Compound: Wighteone
SMILES: O=c1c2c(O)c(c(O)cc2occ1-c3ccc(O)cc3)CC=C(C)C
InChIKey: KIMDVVKVNNSHGZ-UHFFFAOYSA-N
Synonyms: Wighteone, 51225-30-0, Erythrinin B, 5,7-Dihydroxy-3-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one, 5,7,4'-Trihydroxy-6-prenylisoflavone, 48ZS74CB9A, CHEBI:10038, DTXSID30199239, RefChem:1101049, DTXCID10121730, 3-(4-hydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-butenyl)-4h-1-benzopyran-4-one, 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-(3-methyl-2-butenyl)-, UNII-48ZS74CB9A, CHEMBL393222, orb1681466, SCHEMBL1170652, Isoflavone base + 3O, 1Prenyl, GLXC-17899, BDBM50114967, LMPK12050188, AKOS015896247, EBC-616495, FS-9947, 5,7,4'-trihydroxy-6-prenyl-isoflavone, 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, DA-59133, FW138624, H40228, Q3568003, B0005-143305, 5,7-Dihydroxy-3-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)-4H-1-benzopyran-4-one, 4H-1-BENZOPYRAN-4-ONE, 5,7-DIHYDROXY-3-(4-HYDROXYPHENYL)-6-(3-METHYL-2-BUTEN-1-YL)-, 5,7-DIHYDROXY-3-(4-HYDROXYPHENYL)-6-(3-METHYL-2-BUTEN-1-YL)-4H-1-BENZOPYRAN-4-ONE, 5,7-Dihydroxy-3-(4-hydroxyphenyl)-6-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one; 5,7-Dihydroxy-3-(4-hydroxyphenyl)-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one; 5,7-Dihydroxy-3-(4-hydroxyphenyl)-6-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one; 5,7,4'-Trihydroxy-6-prenylisoflavone; Erythrinin B
Theoretical properties:
molecular_formula: C20H18O5
molecular_weight: 338.4 g/mol
exact_mass: 338.11542367 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 25
topological_polar_surface_area: 87 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Wighteone is a member of the class of 7-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7 and 4' and a prenyl group at position 6. It has been isolated from Ficus mucuso. It has a role as an antifungal agent and a plant metabolite. It is functionally related to an isoflavone.
chebi: A member of the class of  7-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7 and 4' and a prenyl group at position 6. It has been isolated from <em>Ficus mucuso</em>.
chembl: WIGHTEONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Wighteone is an isoflavone, a type of flavonoid. It can be found in Maclura aurantiaca, the hedge apple.
Compound: (S)-3,4-DCPG
SMILES: O=C(O)c1c(C(=O)O)ccc(c1)[C@H](N)C(=O)O
InChIKey: IJVMOGKBEVRBPP-ZETCQYMHSA-N
Synonyms: (S)-3,4-DCPG, 201730-11-2, (S)-3,4-dicarboxylphenylglycine, 4-[(1S)-1-amino-2-hydroxy-2-oxoethyl]phthalic acid, 4-((1S)-1-amino-2-hydroxy-2-oxoethyl)phthalic acid, RefChem:70401, DCPG, 1,2-Benzenedicarboxylic acid, 4-[(S)-aminocarboxymethyl]-, 4-[(S)-Amino(carboxy)methyl]benzene-1,2-dicarboxylic acid, 4-[(S)-amino(carboxy)methyl]phthalic acid, (S)-4-(AMINO(CARBOXY)METHYL)PHTHALIC ACID, CHEMBL143210, HVG, MFCD03453633, (s)-3,4dicarboxyphenylglycine, 3,4-Dcpg, (S)-, GTPL1407, orb1987209, SCHEMBL8268571, W3Y53JA9W3, SCHEMBL29509893, DTXSID60581628, 3,4-DCPG-(S), HMS3267L19, HMS3412E16, HMS3676E16, EX-A9568, BDBM50138783, HB0044, AKOS024456517, AT33390, (S)-3,4-Dicarboxyphenylglycine (DCPG), AS-86164, HY-107516, 4-((S)-Amino-carboxy-methyl)-phthalic acid, CS-0028683, Q5204539, 4-[(S)-Aminocarboxymethyl]-1,2-benzenedicarboxylic acid, 1,2-Benzenedicarboxylic acid, 4-(aminocarboxymethyl)-, (S)-
Theoretical properties:
molecular_formula: C10H9NO6
molecular_weight: 239.18 g/mol
exact_mass: 239.04298701 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 4
heavy_atom_count: 17
topological_polar_surface_area: 138 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: DCPG ((S)-3,4-DCPG) is a drug used in scientific research, which acts as a potent and subtype-selective agonist for the metabotropic glutamate receptor mGluR8. It has anticonvulsant effects in animal studies, and has also been investigated as a possible treatment for hyperalgesia.
Compound: pf-219061
SMILES: O1[C@H](c2cc(O)ccc2)CN(CCC)CC1
InChIKey: WYEGTIGJSHGEID-ZDUSSCGKSA-N
Synonyms: pf-219061, ZK5ZP8L5S2, 547770-05-8, PF-219,061, (r)-3-(4-propylmorpholin-2-yl) phenol, 3-[(2R)-4-propylmorpholin-2-yl]phenol, 3-((2R)-4-Propylmorpholin-2-yl)phenol, DTXSID90430791, RefChem:928934, DTXCID00381624, (R)-3-(4-propylmorpholin-2-yl)phenol, UNII-ZK5ZP8L5S2, CHEMBL250403, Phenol, 3-((2R)-4-propyl-2-morpholinyl)-, orb2815360, SCHEMBL2078437, SCHEMBL29389668, GLXC-02020, BDBM50226008, HY-108056, PF 219061, Q7119051
Theoretical properties:
molecular_formula: C13H19NO2
molecular_weight: 221.29 g/mol
exact_mass: 221.141578849 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 16
topological_polar_surface_area: 32.7 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: PF-219,061 is a drug that was under development by Pfizer which acts as a potent and highly selective agonist for the dopamine D3 receptor. It was under development as a potential medication for the treatment of female sexual dysfunction.  It did not advance into clinical trials.
Compound: ABT-670
SMILES: O=C(NCN1CCC(c2[n+]([O-])cccc2)CC1)c3cc(ccc3)C
InChIKey: PUMMPCXNEPHBNN-UHFFFAOYSA-N
Synonyms: ABT-670, 630119-43-6, 3-methyl-n-(1-oxy-3',4',5',6'-tetrahydro-2'h-(2,4'-bipyridine)-1'-ylmethyl)benzamide, ABT670, UNII-4L6071XH2J, ABT 670, 4L6071XH2J, 3-methyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide, CHEMBL219182, GTPL8439, SCHEMBL4010523, DTXSID30212235, FAB11943, BDBM50200050, EX-A11929, compound 6b [PMID 17149874], CS-6805, DA-60693, HY-19483, Q4650423, 2-(1-((3-Methylbenzamido)methyl)piperidin-4-yl)pyridine 1-oxide, 3-Methyl-N-[[4-(1-oxido-2-pyridinyl)-1-piperidinyl]methyl]benzamide, 3-Methyl-N-{[4-(1-oxo-1lambda~5~-pyridin-2-yl)piperidin-1-yl]methyl}benzamide, BENZAMIDE, 3-METHYL-N-((4-(1-OXIDO-2-PYRIDINYL)-1-PIPERIDINYL)METHYL)-, methyl-N-(1-oxy-3'',4'',5'',6''-tetrahydro-2''H-[2,4''-bipyridine]-1''ylmethyl)benzamide
Theoretical properties:
molecular_formula: C19H23N3O2
molecular_weight: 325.4 g/mol
exact_mass: 325.17902698 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 24
topological_polar_surface_area: 57.8 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: ABT-670 is a drug which acts as a potent, orally bioavailable dopamine agonist selective for the D4 subtype, which was developed as a possible treatment for erectile dysfunction, although its current uses are limited to scientific research.
Compound: 2-(diphenylmethyl)pyrrolidine
SMILES: N1C(C(c2ccccc2)c3ccccc3)CCC1
InChIKey: OXOBKZZXZVFOBB-UHFFFAOYSA-N
Synonyms: 2-(diphenylmethyl)pyrrolidine, 383127-45-5, DTXSID801308207, RefChem:1061824, DTXCID50949894, 2-benzhydrylpyrrolidine, 2-Diphenylmethylpyrrolidine, Desoxy-D2PM, QF8JZD7LRR, Pyrrolidine, 2-(diphenylmethyl)-, 2-Diphenylmethylpyrrolidine, (+/-)-, (S)-2-DIPHENYLMETHYLPYRROLIDINE, UH7U0MAY6C, UNII-QF8JZD7LRR, UNII-UH7U0MAY6C, SCHEMBL2842321, AKOS022535055, NS00017961, EN300-1863758, Q4596875
Theoretical properties:
molecular_formula: C17H19N
molecular_weight: 237.34 g/mol
exact_mass: 237.151749610 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 3
heavy_atom_count: 18
topological_polar_surface_area: 12 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 2-Diphenylmethylpyrrolidine (Desoxy-D2PM), also known as 2-benzhydrylpyrrolidine, is a stimulant psychoactive drug. It is the 4-dehydroxylated structural analog of diphenylprolinol (D2PM), and is also similar in structure to desoxypipradrol (2-DPMP), both of which act as norepinephrine-dopamine reuptake inhibitors (NDRIs). Like D2PM and 2-DPMP, Desoxy-D2PM is sold as a designer drug and has been used in the manufacture of legal highs. It has been marketed under the names A3A New Generation, A3A Methano, and Green Powder, and has been reported to cause hallucinations, violent behavior, dilated pupils, tachycardia, and high blood pressure. Literature data suggest that it can produce the same psychotropic effects as other stimulants, but with a longer duration of action.
Desoxy-D2PM has two enantiomers which are used industrially in their purified form as chiral derivatizing agents during chemical synthesis.
As of 4 November 2010, the UK Home Office announced a ban on the importation of 2-diphenylmethylpyrrolidine, following a recommendation from the ACMD. It was due to become a class B drug on 28 March 2012, but the bill was scrapped, due to the presence of two steroids included in the bill that were later recommended to remain uncontrolled.
It was made a class B drug and placed in Schedule I on 13 June 2012.