JAZL/ChemGist-CHON huggingface dataset:
Compound: 1-Androstenedione
SMILES: O=C1C=C[C@@]2([C@@H]3[C@H]([C@H]4[C@](C(=O)CC4)(C)CC3)CC[C@H]2C1)C
InChIKey: WJIQCDPCDVWDDE-WZNAKSSCSA-N
Synonyms: 1-Androstenedione, 571-40-4, 5alpha-Androst-1-ene-3,17-dione, J79.663H, delta1-5alpha-Androstene-3,17-dione, (5alpha)-Androst-1-en-3,17-dione, C1091EX356, Androst-1-ene-3,17-dione, (5alpha)-, CHEBI:133930, DTXSID60458467, Delta(1)-androstene-3,17-dione, Androst-1-ene-3,17-dione, (5.alpha.)-, (5.ALPHA.)-ANDROST-1-EN-3,17-DIONE, .DELTA.1-5.ALPHA.-ANDROSTENE-3,17-DIONE, (3aS,3bR,5aS,9aR,9bS,11aS)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-dione, (3aS,3bR,5aS,9aR,9bS,11aS)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,9aH,9bH,10H,11H,11aH-cyclopenta(a)phenanthrene-1,7-dione, RefChem:429458, DTXCID50409286, UNII-C1091EX356, (5S,8R,9S,10R,13S,14S)-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione, h_116_1_androstenedione, androsta-1-ene-3,17-dione, SCHEMBL2186022, (5|A)-Androst-1-ene-3,17-dione, DB01451, PD060333, NS00067987, Q4545766, (5S,8R,10R,13S)-10,13-Dimethyl-5,6,7,8,9,10,11,12,13,14,15,16-dodecahydro-4H-cyclopenta[a]phenanthrene-3,17-dione, (5S,8R,9S,10R,13S,14S)-10,13-dimethyl-5,6,7,8,9,10,11,12,13,14,15,16-dodecahydro-3H-cyclopenta[a]phenanthrene-3,17(4H)-dione
Theoretical properties:
molecular_formula: C19H26O2
molecular_weight: 286.4 g/mol
exact_mass: 286.193280068 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 21
topological_polar_surface_area: 34.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 5alpha-androst-1-ene-3,17-dione is a 3-oxo 1-steroid that is androst-1-ene substituted by oxo groups at positions 3 and 17. It has a role as a human urinary metabolite. It is a 17-oxo steroid, a 3-oxo-Delta(1) steroid and an androstanoid.
chebi: A 3-oxo Δ<small><sup>1</small></sup>-steroid that is androst-1-ene substituted by oxo groups at positions 3 and 17.
wikipedia: 1-Androstenedione, or 5α-androst-1-ene-3,17-dione, also known as 4,5α-dihydro-δ1-4-androstenedione, is a synthetic androgen and anabolic steroid. It is a 5α-reduced isomer of the endogenous steroid 4-androstenedione and acts as an androgen prohormone of 1-testosterone (4,5α-dihydro-δ1-testosterone), a derivative of dihydrotestosterone (DHT).
1-Androstenedione is on the World Anti-Doping Agency's list of prohibited substances, and is therefore banned from use in most major sports.
Compound: Methyl-1-testosterone
SMILES: O=C1C=C[C@@]2([C@@H]3[C@H]([C@H]4[C@]([C@](O)(C)CC4)(C)CC3)CC[C@H]2C1)C
InChIKey: JRNSSSJKIGAFCT-YDSAWKJFSA-N
Synonyms: Methyl-1-testosterone, 65-04-3, (+)-Methyl-1-testosterone, UNII-21O907N0NH, SC-11195, 21O907N0NH, 17alpha-Methyl-17beta-hydroxy-5alpha-androst-1-en-3-one, 17beta-Hydroxy-17alpha-methyl-5alpha-androst-1-ene-3-one, 17beta-hydroxy-17alpha-methyl-5alpha-androst-1-en-3-one, 17alpha-Methyl-17beta-hydroxy-delta1-5alpha-androsten-3-one, Androst-1-en-3-one, 17-hydroxy-17-methyl-, (5alpha,17beta)-, DTXSID20879831, 17-ALPHA-METHYL-1-TESTOSTERONE, (5alpha,17beta)-17-Hydroxy-17-methylandrost-1-en-3-one, 17.ALPHA.-METHYL-17.BETA.-HYDROXY-.DELTA.1-5.ALPHA.-ANDROSTEN-3-ONE, 17.ALPHA.-METHYL-17.BETA.-HYDROXY-5.ALPHA.-ANDROST-1-EN-3-ONE, 17.BETA.-HYDROXY-17.ALPHA.-METHYL-5.ALPHA.-ANDROST-1-ENE-3-ONE, ANDROST-1-EN-3-ONE, 17-HYDROXY-17-METHYL-, (5.ALPHA.,17.BETA.)-, (1S,3aS,3bR,5aS,9aR,9bS,11aS)-1-hydroxy-1,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one, Oxandrolone impurity, delta1-mestalone-(USP), Oxandrolone impurity, delta1-mestalone-[USP], (1S,3aS,3bR,5aS,9aR,9bS,11aS)-1-hydroxy-1,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,9aH,9bH,10H,11H,11aH-cyclopenta(a)phenanthren-7-one, RefChem:158081, 17.beta.-hydroxy-17.alpha.-methyl-5.alpha.-androst-1-en-3-one, DTXCID901017825, OXANDROLONE IMPURITY, .DELTA.1-MESTALONE-[USP IMPURITY], OXANDROLONE IMPURITY, DELTA1-MESTALONE-(USP IMPURITY), Methyl 1-Testosterone, 17a-Methyl-1-testosterone, Oxandrolone impurity, delta1-mestalone- [USP], 17alpha-Methyl-1-testosterone, Methyl 1-Testosterone (1.0mg/ml in Acetonitrile), SCHEMBL4115261, JRNSSSJKIGAFCT-YDSAWKJFSA-N, MSK2298-100M, AKOS015962937, DB01572, 7alpha-methyl-Delta1-dihydrotestosterone, NS00069759, Methyl 1-Testosterone (1 mg/ml in Acetonitrile), Q6823920, 17alpha-Methyl-1-testosterone Solution in Methanol, 100ug/mL, OXANDROLONE IMPURITY, .DELTA.1-MESTALONE- [USP IMPURITY], (5S,8R,9S,10R,13S,14S,17S)-17-Hydroxy-10,13,17-trimethyl-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one
Theoretical properties:
molecular_formula: C20H30O2
molecular_weight: 302.5 g/mol
exact_mass: 302.224580195 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 22
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Methyl-1-testosterone (M1T; developmental code name SC-11195), also known as 17α-methyl-4,5α-dihydro-δ1-testosterone (17α-methyl-δ1-DHT) or 17α-methyl-5α-androst-1-en-17β-ol-3-one, as well as methyldihydroboldenone, is a synthetic and orally active anabolic–androgenic steroid (AAS) which was never marketed for medical use. It is the 17α-methyl derivative of 1-testosterone (Δ1-DHT; dihydroboldenone).
Methyl-1-testosterone is on the World Anti-Doping Agency's list of prohibited substances, and is therefore banned from use in most major sports.
Compound: Oxabolone
SMILES: O=C1C(O)=C2[C@@H]([C@@H]3[C@H]([C@H]4[C@]([C@@H](O)CC4)(C)CC3)CC2)CC1
InChIKey: GXHBCWCMYVTJOW-YGRHGMIBSA-N
Synonyms: Oxabolone, 4-Hydroxy Nandrolone, 4-Hydroxy-19-nortestosterone, 4721-69-1, 4,17beta-Dihydroxyestr-4-en-3-one, UNII-51RPF719WE, 51RPF719WE, OXABOLONE [MI], EINECS 225-212-2, DTXSID50878357, Estr-4-en-3-one, 4,17-dihydroxy-, (17.beta.)-, Estr-4-en-3-one, 4,17beta-dihydroxy-, Estr-4-en-3-one, 4,17-dihydroxy-, (17beta)-, (1S,2R,10R,11S,14S,15S)-6,14-dihydroxy-15-methyltetracyclo(8.7.0.02,?.011,1?)heptadec-6-en-5-one, (1S,2R,10R,11S,14S,15S)-6,14-dihydroxy-15-methyltetracyclo[8.7.0.02,?.011,1?]heptadec-6-en-5-one, RefChem:168758, DTXCID401016408, 225-212-2, 4-Hydroxynandrolone; Oxabolone, 4-Hydroxy Nandrolone (1.0mg/ml in Acetonitrile), SCHEMBL151284, 4-Hydroxynandrolone (Oxabolone), CHEBI:135210, GXHBCWCMYVTJOW-YGRHGMIBSA-N, DB01500, (8R,9S,10R,13S,14S,17S)-4,17-dihydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one, NS00044274, 4-Hydroxy Nandrolone (1 mg/ml in Acetonitrile), Q7115044
Theoretical properties:
molecular_formula: C18H26O3
molecular_weight: 290.4 g/mol
exact_mass: 290.18819469 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 21
topological_polar_surface_area: 57.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Oxabolone is a steroid. It has a role as an estrogen.
wikipedia: Oxabolone is a synthetic anabolic-androgenic steroid (AAS) of the nandrolone (19-nortestosterone) group which was never marketed. It can be formulated as the cipionate ester prodrug oxabolone cipionate, which, in contrast, has been marketed for medical use.
Oxabolone is on the World Anti-Doping Agency's list of prohibited substances, and is therefore banned from use in most major sports.
The 17α-methylated analogue of oxabolone is methylhydroxynandrolone (4-hydroxy-17α-methyl-19-nortestosterone) and the 17α- and 19-methylated derivative of oxabolone is oxymesterone (4-hydroxy-17α-methyltestosterone).
Compound: Tremorine
SMILES: N1(CCCC1)CC#CCN2CCCC2
InChIKey: JSUAJTLKVREZHV-UHFFFAOYSA-N
Synonyms: Tremorine, Biofermin, Tremorin, 51-73-0, 1,4-Dipyrrolidino-2-butyne, 1,4-Dipyrrolidinyl-2-butyne, Pyrrolidine, 1,1'-(2-butyne-1,4-diyl)bis-, U817VZ1URQ, DTXSID00199004, NSC-407428, RefChem:389340, DTXCID90121495, 1,1'-(2-Butyne-1,4-diyl)bis(pyrrolidine), 1,4-Dipyrrolidine-2-butyne, 1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidine, NSC 407428, 2-Butyne, 1,4-bis(1-pyrrolidinyl)-, Dipyrrolidine, 1,1'-(2-butynylene)-, Pyrrolidine, 1,1'-(2-butynylene)di-, UNII-U817VZ1URQ, BRN 0006119, JSUAJTLKVREZHV-UHFFFAOYSA-N, TREMORINE [MI], Prestwick0_000331, Prestwick1_000331, Prestwick2_000331, Prestwick3_000331, BSPBio_000361, 5-20-01-00421 (Beilstein Handbook Reference), SCHEMBL892987, SPBio_002282, BPBio1_000399, orb3027633, CHEMBL1483237, CHEBI:92148, Pyrrolidine,1'-(2-butynylene)di-, NSC407428, STL432313, WLN: T5NTJ A2UU2- AT5NTJ, (4-pyrrolidinylbut-2-ynyl)pyrrolidine, AKOS003662803, 1,1'-but-2-yne-1,4-diyldipyrrolidine, NCGC00016419-01, NCGC00016419-02, CAS-300-68-5, ST078043, 1,1'-(But-2-yne-1,4-diyl)dipyrrolidine, HY-135649, Pyrrolidine,1'-(2-butyne-1,4-diyl)bis-, NS00113989, 1-[4-(1-Pyrrolidinyl)-2-butynyl]pyrrolidine, 1,1-(2-BUTYNE-1,4-DIYL)BISPYRROLIDINE, 1-[4-(1-Pyrrolidinyl)-2-butynyl]pyrrolidine #, Q7838182, BRD-K08619838-300-03-2, BRD-K08619838-300-05-7, 1 1-(2-BUTYNYLENE)DIPYRROLIDINE DIHYDROCHLORIDE
Theoretical properties:
molecular_formula: C12H20N2
molecular_weight: 192.30 g/mol
exact_mass: 192.162648646 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 14
topological_polar_surface_area: 6.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 1-[4-(1-pyrrolidinyl)but-2-ynyl]pyrrolidine is a N-alkylpyrrolidine.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Tremorine is a drug which is used in scientific research to produce tremor in animals. This is used for the development of drugs for the treatment of Parkinson's disease, as tremor is a major symptom which is treated by anti-Parkinson's drugs. Beta blockers are also effective in counteracting the effects of tremorine.
Compound: Androstane-3,17-dione
SMILES: O=C1CC2[C@]([C@@H]3[C@H]([C@H]4[C@](C(=O)CC4)(C)CC3)CC2)(C)CC1
InChIKey: RAJWOBJTTGJROA-RNQTWYFASA-N
Synonyms: Androstane-3,17-dione, 5982-99-0, 3,17-dioxy-5 alpha-androstane, CHEBI:22542, DTXSID60880244, 5 alpha-androstanedione, (8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione, (8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta(a)phenanthrene-3,17-dione, RefChem:915834, 5 alpha-androstane-3,17-dione, DTXCID101021824, 5 BETA-ANDROSTANE-3,17-DIONE, Androstan-3,17-dione, Androstane-3,17-dione (VAN), Androstane-a3,a17-adione, SCHEMBL891363, Androstane-3,17-dione (2), TQP0568, RAJWOBJTTGJROA-RNQTWYFASA-N, BDBM236512, Q4759541, (8R,9S,10S,13S,14S)-10,13-dimethyldodecahydro-1H-cyclopenta[a]phenanthrene-3,17(2H,4H)-dione
Theoretical properties:
molecular_formula: C19H28O2
molecular_weight: 288.4 g/mol
exact_mass: 288.208930132 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 21
topological_polar_surface_area: 34.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Androstane-3,17-dione is an androstanoid that is androstane substituted by oxo groups at positions 3 and 17. It has a role as a human metabolite. It is a 17-oxo steroid, a 3-oxo steroid and an androstanoid.
chebi: An androstanoid that is androstane substituted by oxo groups at positions 3 and 17.
wikipedia: Androstenedione, or 4-androstenedione (abbreviated as A4 or Δ4-dione), also known as androst-4-ene-3,17-dione, is an endogenous weak androgen steroid hormone and intermediate in the biosynthesis of estrone and of testosterone from dehydroepiandrosterone (DHEA). It is closely related to androstenediol (androst-5-ene-3β,17β-diol).
Compound: (3S,4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-3-oxido-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-ol
SMILES: O1c2c(OC)ccc3c2[C@@]45[C@@H]1[C@@H](O)C=C[C@H]4[C@H]([N@+]([O-])(C)CC5)C3
InChIKey: BDLSDHWCOJPHIE-KFUGMXNISA-N
Synonyms: (3S,4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-3-oxido-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-ol, Codeine EP Impurity J, SCHEMBL27481529, BDLSDHWCOJPHIE-KFUGMXNISA-N, CHEBI:175049, DB01568, NS00030113, Q5140133, (3S,4R,4aR,7S,7aR,12bS)-7-hydroxy-9-methoxy-3-methyl-2,3,4,4a,7,7a-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline 3-oxide and epimer at N+, (3S,4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-3-oxido-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzouro[3,2-e]isoquinolin-3-ium-7-ol, (3S,4R,4aR,7S,7aR,12bS)-9-Methoxy-3-methyl-3-oxo-2,3,4,4a,7,7a-hexahydro-1H-4,12-methano-3lambda~5~-[1]benzofuro[3,2-e]isoquinolin-7-ol
Theoretical properties:
molecular_formula: C18H21NO4
molecular_weight: 315.4 g/mol
exact_mass: 315.14705815 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 23
topological_polar_surface_area: 56.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Codeine N-oxide is a morphinane alkaloid.
Compound: methylpseudoephedrine
SMILES: O[C@@H](c1ccccc1)[C@@H](N(C)C)C
InChIKey: FMCGSUUBYTWNDP-GXSJLCMTSA-N
Synonyms: methylpseudoephedrine, (1S,2S)-(+)-N-Methylpseudoephedrine, N-Methylpseudoephedrine, RefChem:393977, N-Methylpseudoephedrine, its salts, optical isomers, and salts of optical isomers, 625-975-5, (+)-N-Methylpseudoephedrine, 51018-28-1, (1S,2s)-n-methylpseudoephedrine, (1S,2S)-2-(dimethylamino)-1-phenylpropan-1-ol, N-Methyl Pseudoephedrine, 6P8GZM6LZU, (1S,2S)-N-Methylephedrine, d-(1s,2s)-methylpseudoephedrine, (+)-methylpseudoephedrine, (+)-N-Methyl-psi-ephedrine, 2-(Dimethylamino)-1-phenyl-1-propanol #, D-Methylpseudoephedrine, UNII-6P8GZM6LZU, SCHEMBL907777, CHEBI:81373, FMCGSUUBYTWNDP-GXSJLCMTSA-N, DTXSID401021166, MFCD00064260, AKOS017343707, (+)-N-METHYL-.PSI.-EPHEDRINE, FM175545, NS00094420, (1S,2S)-(+)-N-Methylpseudoephedrine, 99%, C17903, (1S,2S)-2-(dimethylamino)-1-phenyl-propan-1-ol, Q6951379, (alphaS)-alpha-((1S)-1-(Dimethylamino)ethyl)benzenemethanol, Benzenemethanol, alpha-((1S)-1-(dimethylamino)ethyl)-, (alphaS)-, Benzenemethanol, alpha-(1-(dimethylamino)ethyl)-, (S-(R*,R*))-, (.ALPHA.S)-.ALPHA.-((1S)-1-(DIMETHYLAMINO)ETHYL)BENZENEMETHANOL, BENZENEMETHANOL, .ALPHA.-(1-(DIMETHYLAMINO)ETHYL)-, (S-(R*,R*))-, BENZENEMETHANOL, .ALPHA.-((1S)-1-(DIMETHYLAMINO)ETHYL)-, (.ALPHA.S)-
Theoretical properties:
Physical properties:
Descriptions:
wikipedia: N-Methylpseudoephedrine is a stimulant.  It is a derivative of pseudoephedrine and an isomer of N-methylephedrine.  It is present in ephedra.
In organic chemistry, it is used in asymmetric synthesis.
Compound: 64479-79-4
SMILES: O=C(Nc1ccncc1)c2cnccc2
InChIKey: HVLLFBPOFNSPRN-UHFFFAOYSA-N
Synonyms: 64479-79-4, 4-Pyridylnicotinamide, DTXSID30214739, RefChem:1071557, DTXCID10137230, N-(pyridin-4-yl)pyridine-3-carboxamide, CHEMBL67352, N-(4-Pyridyl)nicotinamide, BRN 0151186, Nicotinamide, N-(4-pyridyl)-, 3-Pyridinecarboxamide,N-4-pyridinyl-, N-Pyridin-4-yl-nicotinamide, Oprea1_539866, 5-22-09-00163 (Beilstein Handbook Reference), SCHEMBL14880208, 3-pyridyl-N-(4-pyridyl)carboxamide, BDBM50279877, EBC-14201, STK395634, AKOS003277605, ST45023569, EN300-9282832, Q4637196, Z85517141, N-&#8203;Pyridin-&#8203;4-&#8203;ylpyridine-&#8203;3-&#8203;carboxamide
Theoretical properties:
molecular_formula: C11H9N3O
molecular_weight: 199.21 g/mol
exact_mass: 199.074561919 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 15
topological_polar_surface_area: 54.9 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: 4-Pyridylnicotinamide (4-PNA), also known as N-(pyridin-4-yl)nicotinamide, is a kinked dipodal dipyridine which was originally developed for use in chemotherapy. As in its isomer 3-pyridylnicotinamide, the nitrogen atoms on its pyridine rings can donate their electron lone pairs to metal cations, allowing it to bridge metal centers and act as a bidentate ligand in coordination polymers.  It is synthesized through the reaction of nicotinoyl chloride and 4-aminopyridine.
Compound: PF-592379
SMILES: O1[C@H](c2cnc(N)cc2)CN(CCC)[C@H](C1)C
InChIKey: DFTCYTDJDXZFSK-JQWIXIFHSA-N
Synonyms: PF-592379, 710655-15-5, 66B7UY5K7I, 5-((2R,5S)-5-Methyl-4-propylmorpholin-2-yl)pyridin-2-amine, PF-592,379, 2-Pyridinamine, 5-((2R,5S)-5-methyl-4-propyl-2-morpholinyl)-, DTXSID901030407, 5-[(2R,5S)-5-methyl-4-propylmorpholin-2-yl]pyridin-2-amine, RefChem:172290, DTXCID401515498, PF592379, PF 592379, UNII-66B7UY5K7I, GTPL7683, orb1710602, SCHEMBL1840932, HY-U00400, AKOS040732264, CS-7352, DA-66635, T10080, Q7119054
Theoretical properties:
molecular_formula: C13H21N3O
molecular_weight: 235.33 g/mol
exact_mass: 235.168462302 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 17
topological_polar_surface_area: 51.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: PF-592379 is a drug developed by Pfizer which acts as a potent, selective and orally active agonist for the dopamine D3 receptor, which was under development as a potential medication for the treatment of female sexual dysfunction and male erectile dysfunction but was never marketed. Unlike some other less selective D3 agonists, a research study showed that PF-592379 has little misuse potential in animal studies, and so was selected for further development and potentially human clinical trials. Development has since been discontinued.
Compound: 91556-75-1
SMILES: n1cc(ccc1)C2N3CCC(C2)CC3
InChIKey: YJYPZLAZNIGNRP-UHFFFAOYSA-N
Synonyms: 91556-75-1, DTXSID40436425, 2-(3-pyridinyl)-1-azabicyclo(2.2.2)octane, 2-(3-Pyridinyl)-1-azabicyclo[2.2.2]octane, RefChem:84272, DTXCID10839085, RJR-2429, 2-pyridin-3-yl-1-azabicyclo[2.2.2]octane, CHEMBL105374, RJR-2429 2HCL, TC-2429, 2-(3-Pyridyl)-1,4-ethanopiperidine, 2-(pyridin-3-yl)quinuclidine dihydrochloride, 2-pyridin-3-yl-1-azabicyclo[2.2.2]octane;dihydrochloride, 2-(PYRIDIN-3-YL)-1-AZABICYCLO[2.2.2]OCTANE, Q2L6T24QLT, SCHEMBL195155, 2-(Pyridin-3-yl)quinuclidine, orb1741118, CHEMBL1783885, Quinuclidine, 2-(3-pyridyl)-, SCHEMBL29376765, YJYPZLAZNIGNRP-UHFFFAOYSA-N, BDBM50079456, BDBM50346176, (+/-)-2-(3-Pyridyl)-quinuclidine, MS-33402, CS-0135527, 2-Pyridin-3-yl-1-aza-bicyclo[2.2.2]octane, 1-Azabicyclo[2.2.2]octane, 2-(3-pyridinyl)-, Q7276853
Theoretical properties:
molecular_formula: C12H16N2
molecular_weight: 188.27 g/mol
exact_mass: 188.131348519 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 14
topological_polar_surface_area: 16.1 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: RJR-2429 is a drug that acts as an agonist at neural nicotinic acetylcholine receptors, binding to both the α3β4 and the α4β2 subtypes. RJR-2429 is stronger than nicotine but weaker than epibatidine in most assays, and with high affinity for both α3β4 and α4β2 subtypes, as well as the less studied α1βγδ subtype.
Compound: Chelidonic acid
SMILES: O=c1cc(oc(c1)C(=O)O)C(=O)O
InChIKey: PBAYDYUZOSNJGU-UHFFFAOYSA-N
Synonyms: Chelidonic acid, 99-32-1, 4-OXO-4H-PYRAN-2,6-DICARBOXYLIC ACID, Jervaic acid, Jervasic acid, Jerva acid, 4-oxopyran-2,6-dicarboxylic acid, 4H-Pyran-2,6-dicarboxylic acid, 4-oxo-, gamma-Pyrone-2,6-dicarboxylic acid, T33U4W5K6O, NSC-3979, DTXSID30243928, RefChem:32280, DTXCID60166419, 202-749-0, Compound XI*, 2,6-Dicarboxyl-4-pyrone, MFCD00006577, C7H4O6, NSC 3979, Compound XI* (Cherry and Hageman), 4-Oxo-1,4-pyran-2,6-dicarboxylic acid, .gamma.-Pyrone-2,6-dicarboxylic acid, NSC3979, 4-Oxo-4H-pyran-26-dicarboxylic acid, EINECS 202-749-0, BRN 0163607, chelidonsaure, UNII-T33U4W5K6O, AI3-19253, Jervasic acid;, 4-Oxo-4H-pyran-2,6-dicarboxylicacid, Chelidonic acid, 98%, 2,6-dicarboxy-4-pyrone, Chelidonic acid (Standard), 4H-Pyran-2, 4-oxo-, TimTec1_001281, SCHEMBL70569, CHELIDONIC ACID [MI], 5-18-08-00646 (Beilstein Handbook Reference), 4-Oxo-1,6-dicarboxylic acid, WLN: T6O DVJ BVQ FVQ, CHEBI:3586, orb1301694, orb3139451, Chelidonic acid (not validated), PBAYDYUZOSNJGU-UHFFFAOYSA-, HMS1537K05, HMS3886K12, 4-oxo-pyran-2,6-dicarboxylic acid, HY-W041489R, Chelidonic acid, analytical standard, BBL037230, c0955, EBC-47583, gamma-Pyrone-2,6-dicarboxylic acid;, s5579, SBB000242, STK735535, AKOS003368630, CCG-266462, CS-W022229, DS-1596, FC34329, HY-W041489, NCGC00174597-01, BP-12076, ST013858, SY031174, DB-032002, NS00041234, EN300-82795, C08476, 4-Oxo-4H-pyran-2 pound not6-dicarboxylic acid, AR-360/40172582, F429734, Q908483, Chelidonic acid, purum, anhydrous, >=98.0% (T), Z1238543360, HLD, InChI=1/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12)
Theoretical properties:
molecular_formula: C7H4O6
molecular_weight: 184.10 g/mol
exact_mass: 184.00078784 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 2
heavy_atom_count: 13
topological_polar_surface_area: 101 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Chelidonic acid is a member of pyrans and a carbonyl compound.
wikipedia: Chelidonic acid is a heterocyclic organic acid with a pyran skeleton.
Compound: 13160-06-0
SMILES: O=C(Nc1cnccc1)c2cnccc2
InChIKey: HMCAHAHCCWFPOF-UHFFFAOYSA-N
Synonyms: 13160-06-0, Nicotinamide, N-(3-pyridyl)-, N-(3-Pyridyl)nicotinamide, RefChem:1091188, N-(pyridin-3-yl)pyridine-3-carboxamide, 3-pyridylnicotinamide, N-(PYRIDIN-3-YL)NICOTINAMIDE, M9RK4LD77M, N-Pyridin-3-yl-nicotinamide, BRN 0151185, N-pyridin-3-ylpyridine-3-carboxamide, 3-Pyridinecarboxamide, N-3-pyridinyl-, N-(3-pyridinyl)nicotinamide, UNII-M9RK4LD77M, Oprea1_104809, 5-22-09-00082 (Beilstein Handbook Reference), MLS000027637, SCHEMBL1571386, SCHEMBL6381163, CHEMBL1358838, DTXSID00157124, HMS2442B07, NICOTINAMIDE, N-3-PYRIDYL-, 3-pyridyl-N-(3-pyridyl)carboxamide, STL356210, AKOS001717605, HS-5045, NCGC00019061-01, NCGC00019061-02, SMR000036146, N-3-PYRIDINYL-3-PYRIDINECARBOXAMIDE, ST45002051, AG-205/09312050, SR-01000001004, Q4634186, SR-01000001004-2
Theoretical properties:
molecular_formula: C11H9N3O
molecular_weight: 199.21 g/mol
exact_mass: 199.074561919 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 15
topological_polar_surface_area: 54.9 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 organic compound 3-pyridylnicotinamide (3-pna), also known as N-(pyridin-3-yl)nicotinamide, is a kinked dipodal dipyridine that is synthesized through the reaction of nicotinoyl chloride and 3-aminopyridine.  The nitrogen atoms on its pyridine rings, like those of its isomer 4-pyridylnicotinamide, can donate their electron lone pairs to metal cations, allowing it to bridge metal centers and act as a bidentate ligand in coordination polymers.  It can be used to synthesize polymers that have potentially useful gas adsorption properties.