JAZL/ChemGist-CHON huggingface dataset:
Compound: Phenylpiracetam
SMILES: O=C1N(CC(C1)c2ccccc2)CC(=O)N
InChIKey: LYONXVJRBWWGQO-UHFFFAOYSA-N
Synonyms: Phenylpiracetam, Fonturacetam, 4-Phenylpiracetam, Carphedon, Carphedone, Karfedon, 2-Oxo-4-phenyl-1-pyrrolidineacetamide, 1-Pyrrolidineacetamide, 2-oxo-4-phenyl-, Fonturacetam [INN], UNII-99QW5JU66Y, BRN 5030440, PHENOTROPYL, 99QW5JU66Y, 2-(2-oxo-4-phenyl-pyrrolidin-1-yl)acetamide, FONTURACETAM [MART.], DTXSID30868438, 4-PHENYLPIRACETAM [WHO-DD], FONTURACETAM (MART.), (R,S)-2-(2-OXO-4-PHENYLPYRROLIDIN-1-YL)ACETAMIDE, RAC-2-((4R)-2-OXO-4-PHENYLPYROLIDIN-1-YL)ACETAMIDE, fonturacetamum, RefChem:141173, DTXCID00816547, 688-268-0, 77472-70-9, 2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide, 4-Phenyl-2-pyrrolidone-1-acetamide, Phenotropil, 4-Phenyl-2-oxopyrrolidine-1-acetamide, MFCD01456750, Carphedo, 2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide;Phenylpiracetam, (2-Oxo-4-phenylpyrrolidin-1-yl)acetamide, 2-(2-Oxo-4-phenyl-pyrrolidin-1-yl)-acetamide, Oprea1_208829, Oprea1_429090, MLS000113218, orb363840, SCHEMBL563022, CHEMBL348639, EX-A735, HMS2183I11, HMS3886K15, BBL100068, s5223, STL511045, AKOS000519394, AKOS016038810, CCG-266708, CS-1574, DS-1993, FF65028, SB17150, SDCCGMLS-0035015.P002, 2-(2-oxo-4-phenylpyrrolidinyl)acetamide, HY-14840, SMR000109123, DB-075328, NS00017973, P2604, ST51004767, F11808, Q420882, BRD-A65683612-001-07-7, F2147-9813
Theoretical properties:
molecular_formula: C12H14N2O2
molecular_weight: 218.25 g/mol
exact_mass: 218.105527694 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 16
topological_polar_surface_area: 63.4 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: Phenylpiracetam, also known as fonturacetam (INNTooltip International nonproprietary name) and sold under the brand names Phenotropil, Actitropil, and Carphedon among others, is a stimulant and nootropic medication used in Russia and certain other Eastern European countries in the treatment of cerebrovascular deficiency, depression, apathy, attention, and memory problems, among other indications. It is also used in Russian cosmonauts to improve physical, mental, and cognitive abilities. The drug is taken by mouth.
Side effects of phenylpiracetam include sleep disturbances among others. The mechanism of action of phenylpiracetam was originally unknown. However, it was discovered that (R)-phenylpiracetam is a selective atypical dopamine reuptake inhibitor in 2014. In addition, phenylpiracetam interacts with certain nicotinic acetylcholine receptors. Chemically, phenylpiracetam is a racetam and phenethylamine and is structurally related to piracetam.
Phenylpiracetam was first described in 1983 by Bobkov Iu, et al. It was approved for medical use in Russia in 2003. Development of (R)-phenylpiracetam (code name MRZ-9547) in the West as a potential treatment for fatigue related to Parkinson's disease began by 2014. In addition to its medical use, phenylpiracetam is sold online as a nootropic.
SMILES: Oc1ccc(/C=C/c2ccc(O)cc2)cc1
InChIKey: XLAIWHIOIFKLEO-OWOJBTEDSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: TRANS-4,4'-DIHYDROXYSTILBENE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Trioxidan-1-ide
SMILES: O([O])[O-]
InChIKey: WURFKUQACINBSI-UHFFFAOYSA-M
Synonyms: Trioxidan-1-ide, Q424253
Theoretical properties:
molecular_formula: HO3-
molecular_weight: 49.006 g/mol
exact_mass: 48.992568890 g/mol
formal_charge: -1
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 3
topological_polar_surface_area: 52.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: O[C@@H](/C=C/C=C/C=C/C#CC#CCCCO)CCC
InChIKey: FQVNSJQTSOVRKZ-JNRDBWBESA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: CICUTOXIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: N,N'-Dimethyl-9,9'-bisacridinium nitrate
SMILES: O=[N+]([O-])[O-].O=[N+]([O-])[O-].[n+]1(c2c(c(-c3c4c([n+](C)c5c3cccc5)cccc4)c6c1cccc6)cccc2)C
InChIKey: KNJDBYZZKAZQNG-UHFFFAOYSA-N
Synonyms: N,N'-Dimethyl-9,9'-bisacridinium nitrate, RefChem:821910, 219-023-4, 2315-97-1, bis-N-METHYLACRIDINIUM NITRATE, N,N'-Dimethyl-9,9'-biacridinium dinitrate, 9,9'-Biacridinium, 10,10'-dimethyl-, nitrate (1:2), MFCD00011925, Lucigenine, Bis-N-methyl acridinium nitrate, Bis(N-methylacridinium) Nitrate, 10,10'-Dimethyl-9,9'-biacridinium nitrate, 9,9'-Bis(N-methylacridinium nitrate), 10-methyl-9-(10-methylacridin-10-ium-9-yl)acridin-10-ium;dinitrate, Lucigenin nitrate, Lucigenin(bis-N-methylacridiniumnitrate), 10-methyl-9-(10-methylacridin-10-ium-9-yl)acridin-10-ium dinitrate, EINECS 219-023-4, NSC 151912, Bis-N-methylacridinium, Lucigenin (ultra pure), L 6868, SCHEMBL29240, Dimethyl biacridinium dinitrate, orb1307178, SCHEMBL29562542, DTXSID50177736, KNJDBYZZKAZQNG-UHFFFAOYSA-N, C28H22N4O6, HMS6018L17, HY-D0720, 10,10'-Dimethyl-9,9'-biacridinium Dinitrate [for Chemiluminescence Research], AKOS015951441, CS-3541, FL65832, 10,10'-Dimethyl-9,9'-biacridinium;, DA-65104, MS-29475, SY057329, NS00121444, ST51006936, 10,10'-dimethyl-9,9'-biacridinium dinitrate, T70606, 10,10'-Dimethyl-9,9'-biacridin-10-ium dinitrate, Q3838769, 10,10'-dimethyl-[9,9'-biacridine]-10,10'-diium nitrate, 10,10'-Dimethyl-9,9'-biacridiniumDinitrate[forChemiluminescenceResearch], N,N'-Dimethyl-9,9'-biacridinium dinitrate, used as chemiluminescent reagent, 10,10 inverted exclamation mark -Dimethyl-[9,9 inverted exclamation mark -biacridine]-10,10 inverted exclamation mark -diium Nitrate
Theoretical properties:
molecular_formula: C28H22N4O6
molecular_weight: 510.5 g/mol
exact_mass: 510.15393443 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 1
heavy_atom_count: 38
topological_polar_surface_area: 134 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 3
Physical properties:
Descriptions:
wikipedia: Lucigenin is an aromatic compound used in areas which include chemiluminescence. Its chemical name is bis-N-methylacridinium nitrate.  It exhibits a bluish-green fluorescence.
It is used as a probe for superoxide anion in biology, for its chemiluminescent properties.
Compound: 2-amino-5-(ethylamino)-5-oxopentanoic acid
SMILES: O=C(O)C(N)CCC(=O)NCC
InChIKey: DATAGRPVKZEWHA-UHFFFAOYSA-N
Synonyms: 2-amino-5-(ethylamino)-5-oxopentanoic acid, RefChem:1062277, 2-azaniumyl-5-(ethylamino)-5-oxopentanoate, DL-Theanine, 34271-54-0, 2-amino-4-(ethylcarbamoyl)butanoic acid, MFCD08460601, L-Glutamic Acid gamma-ethyl amide;Ngamma-Ethyl-L-glutamine, L-Theanin, Ng-Ethyl-L-glutamine, 2-Amino-5-(ethylamino)-5-oxopentanoicacid, 2-amino-5-(ethylamino)-5-oxo-pentanoic acid, SCHEMBL290430, orb3141690, CHEMBL4303298, DL-Theanine (H-DL-Gln(Et)-OH), AC9268, EBC-46078, AKOS006230087, NCGC00095702-01, AC-23977, LS-13325, SY250932, DB-047911, EN300-7810342, BRD-A08715367-001-01-7, N-Ethyl-L-glutamine; L-Glutamic acid gamma-(ethylamide)
Theoretical properties:
molecular_formula: C7H14N2O3
molecular_weight: 174.20 g/mol
exact_mass: 174.10044231 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 12
topological_polar_surface_area: 92.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A <em>N</em><small><sup>5</small></sup>-alkylglutamine where the alkyl group is ethyl. It has been isolated from green tea.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Tirzepatide is a gastric inhibitory polypeptide (GIP) analog and a GLP-1 receptor agonist. It is used as an antidiabetic medication to treat type 2 diabetes and for weight loss. Tirzepatide is administered via subcutaneous injections (under the skin). It is sold in several countries under the brand name Mounjaro for diabetes treatment. In the United States it is sold with the trade name Zepbound for weight loss and treatment of obstructive sleep apnea.
The most frequent side-effects of tirzepatide include nausea, vomiting, diarrhea, decreased appetite, constipation, upper abdominal discomfort, and abdominal pain.
Developed by Eli Lilly and Company, tirzepatide was approved for treatment of diabetes in the U.S. in May 2022, in the European Union in September 2022, in Canada in November 2022, and in Australia in December 2022. The U.S. Food and Drug Administration (FDA) considers it a first-in-class medication. The FDA approved it for weight loss in November 2023. Also in November 2023, the U.K. Medicines and Healthcare products Regulatory Agency revised the indication for tirzepatide (as Mounjaro) to include the treatment for weight management and weight loss. In December 2024, the FDA revised the indication for tirzepatide (as Zepbound) to include the treatment of moderate to severe obstructive sleep apnea. In 2023, tirzepatide was the 110th-most commonly prescribed medication in the U.S., with more than six million prescriptions.
Compound: 1-PENTENE
SMILES: C(=C)CCC
InChIKey: YWAKXRMUMFPDSH-UHFFFAOYSA-N
Synonyms: 1-PENTENE, Pent-1-ene, 109-67-1, Propylethylene, alpha-Amylene, alpha-n-Amylene, 1-Pentylene, ALP8M0LU81, DTXSID7025849, DTXCID905849, RefChem:907793, 203-694-5, PENTENE, .alpha.-n-Amylene, Pentene-1, MFCD00003567, 1-Amylene, 1-n-Pentene, 25587-78-4, HSDB 1086, EINECS 203-694-5, UNII-ALP8M0LU81, pent-4-ene-1, 1-Pentene 95, 1-Pentene, 98%, 1-PENTENE [HSDB], 1-PENTENE [MI], EC 203-694-5, SCHEMBL7039, SCHEMBL7040, SCHEMBL7122, SCHEMBL7284, PENTENE, 1-N-, SCHEMBL18689, SCHEMBL19655, SCHEMBL105142, SCHEMBL284753, SCHEMBL312954, SCHEMBL998074, 1-Pentene, analytical standard, CHEMBL295337, SCHEMBL1510184, SCHEMBL1510472, SCHEMBL3107858, SCHEMBL4663595, SCHEMBL4664090, SCHEMBL4665464, SCHEMBL4665491, SCHEMBL5699448, SCHEMBL7594967, SCHEMBL7965394, SCHEMBL8069411, SCHEMBL11814940, SCHEMBL11820206, SCHEMBL11820959, SCHEMBL28855903, CHEBI:230334, EINECS 271-255-5, Tox21_200280, 1-Pentene, >=98.5% (GC), AKOS009157547, 1-C5H10, FD10489, NCGC00090824-01, NCGC00090824-02, NCGC00257834-01, CAS-109-67-1, NS00006222, P0316, EN300-119395, F535734, Q6018906, InChI=1/C5H10/c1-3-5-4-2/h3H,1,4-5H2,2H
Theoretical properties:
molecular_formula: C5H10
molecular_weight: 70.13 g/mol
exact_mass: 70.078250319 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 2
heavy_atom_count: 5
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Liquid
color: Liquid
odor: HIGHLY DISAGREEABLE
boiling_point: 85.8 °F at 760 mmHg (USCG, 1999)
melting_point: -265 °F (USCG, 1999)
density: 0.641 at 68 °F (USCG, 1999) - Less dense than water; will float
solubility: Sol in all proportions in alcohol, ether, and benzene
flash_point: -60 °F (USCG, 1999)
vapor_pressure: 635.0 [mmHg]
Descriptions:
pubchem: 1-Pentene is a hydrocarbon.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Pentenes are alkenes with the chemical formula C5H10. Each molecule contains one double bond within its molecular structure. Six different compounds are in this class, differing from each other by whether the carbon atoms are attached linearly or in a branched structure and whether the double bond has a cis or trans form.
Compound: cis-2-PENTENE
SMILES: C(=C\C)\CC
InChIKey: QMMOXUPEWRXHJS-HYXAFXHYSA-N
Synonyms: cis-2-PENTENE, 627-20-3, (Z)-Pent-2-ene, 2-Pentene, (Z)-, cis-Pentene, cis-beta-N-Amylene, 2-Pentene, (2Z)-, beta-Amylene-cis, cis-beta-Amylene, cis-.beta.-Amylene, HSDB 5725, 54UR3XZ4FC, EINECS 210-988-7, 2-PENTENE, CIS-, CIS-2-PENTENE [HSDB], 2-PENTENE (Z)-FORM [MI], betaAmylenecis, cisbetaAmylene, cisPentene, cisbetaNAmylene, (Z)2Pentene, 2Pentene, (Z), RefChem:577320, 2-PENTENE (Z)-FORM, (Z)-2-Pentene, (2Z)-2-Pentene, MFCD00063978, 2-PENTENE, 3-Pentene, sym-Methylethylethylene, (2Z)-pent-2-ene, .beta.-n-Amylene, cis-Pentene-2, UNII-54UR3XZ4FC, cis-2-Amylene, Pentene-2, cis-, 2-(Z)-C5H10, cis-2-Pentene, 98%, (2Z)-2-Pentene #, SCHEMBL60963, SCHEMBL118763, SCHEMBL120228, SCHEMBL120405, SCHEMBL14991021, SCHEMBL29064751, DTXSID10891269, NSC7894, NSC-7894, AKOS025295567, SY117156, NS00080706, NS00091371, P0065, D91891, Q15726033
Theoretical properties:
molecular_formula: C5H10
molecular_weight: 70.13 g/mol
exact_mass: 70.078250319 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 1
heavy_atom_count: 5
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Liquid
color: Liquid
boiling_point: 36.9 °C
melting_point: -151.4 °C
density: 0.6556 @ 20 °C/4 °C
solubility: In water, 203 mg/l @ 25 °C
flash_point: less than -4 °F (NFPA, 2010)
vapor_pressure: 495.0 [mmHg]
Descriptions:
wikipedia: Pentenes are alkenes with the chemical formula C5H10. Each molecule contains one double bond within its molecular structure. Six different compounds are in this class, differing from each other by whether the carbon atoms are attached linearly or in a branched structure and whether the double bond has a cis or trans form.
Compound: SCHEMBL29664
SMILES: C=1C=CC=CC=CC1
InChIKey: KDUIUFJBNGTBMD-UHFFFAOYSA-N
Synonyms: SCHEMBL29664, SCHEMBL81374, KDUIUFJBNGTBMD-UHFFFAOYSA-N, NS00022580, Q900926, 30374-82-4
Theoretical properties:
molecular_formula: C8H8
molecular_weight: 104.15 g/mol
exact_mass: 104.062600255 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 8
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: An antiaromatic annulene that is cyclooctane having four double bonds at positions 1, 3, 5 and 7.
SMILES: O=[N+]([O-])c1c([N+](=O)[O-])c(ccc1[N+](=O)[O-])/C=C/c2c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])cc2
InChIKey: LQXXGLZCVKSCEV-OWOJBTEDSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: Hexamethylenetriperoxidediamine
SMILES: O1OCN2COOCN(C1)COOC2
InChIKey: HMWPNDNFTFSCEB-UHFFFAOYSA-N
Synonyms: Hexamethylenetriperoxidediamine, HMTD, 283-66-9, Hexamethylene triperoxide diamine, DTXSID9074804, RefChem:146087, DTXCID4037796, 3,4,8,9,12,13-HEXAOXA-1,6-DIAZABICYCLO[4.4.4]TETRADECANE, 3,4,8,9,12,13-Hexaoxa-1,6-diazabicyclo(4.4.4)tetradecane, CHEMBL346085, SCHEMBL3408654, Hexamethylene triperoxide diamine (dry), NS00121984, Q409654, Hexamethylene triperoxide diamine (dry) [Forbidden], 1,6-diaza-3,4,8,9,12,13-hexaoxabicyclo[4,4,4]tetradecane
Theoretical properties:
molecular_formula: C6H12N2O6
molecular_weight: 208.17 g/mol
exact_mass: 208.06953611 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 0
heavy_atom_count: 14
topological_polar_surface_area: 61.9 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: Hexamethylene triperoxide diamine (HMTD) is a  high explosive organic compound. HMTD is an organic peroxide, a heterocyclic compound with a cage-like structure. It is a primary explosive. It has been considered as an initiating explosive for blasting caps in the early part of 20th century, mostly because of its high initiating power (higher than that of mercury fulminate) and its inexpensive production. As such, it was quickly taken up as a primary explosive in mining applications. However, it has since been superseded by more (chemically) stable compounds such as dextrinated lead azide and DDNP (which contains no lead or mercury). HMTD is widely used in amateur-made blasting caps.
Compound: neopterine
SMILES: O=c1nc([nH]c2c1nc(cn2)C(O)C(O)CO)N
InChIKey: BMQYVXCPAOLZOK-UHFFFAOYSA-N
Synonyms: neopterine, (-)-2-Amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]pteridine-4(1H)-one, a neopterin, SCHEMBL2304401, SCHEMBL4542003, SCHEMBL11301495, SCHEMBL14670069, SCHEMBL29614630, SCHEMBL30287655, CHEBI:28670, 1-(2-amino-4-hydroxy-6-pteridinyl)-1,2,3-propanetriol, SYB63204, 6-(1',2',3'-trihydroxy)pterin, NSC614990, ZINC03873279, NSC-614990, DB-066058, NS00014808, NS00083520, 2-amino-6-(1,2,3-trihydroxypropyl)-4(1h)-pteridinone, 2-amino-6-(1,2,3-trihydroxypropyl)pteridin-4(3H)-one
Theoretical properties:
molecular_formula: C9H11N5O4
molecular_weight: 253.22 g/mol
exact_mass: 253.08110385 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 3
heavy_atom_count: 18
topological_polar_surface_area: 154 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Neopterin is a member of neopterins, a triol and a primary amino compound.
Compound: Hydroxytropacocaine
SMILES: O=C(O[C@H]1C[C@@]2(O)N(C)[C@@H](C1)CC2)c3ccccc3
InChIKey: XJPJWHPAEMZDER-UMVBOHGHSA-N
Synonyms: Hydroxytropacocaine, 156497-23-3, 1-Hydroxytropacocaine, [(1R,3R,5R)-1-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate, 8-Azabicyclo[3.2.1]octane-1,3-diol, 8-methyl-, 3-benzoate, exo-, AZ7T24X2DR, SCHEMBL2727880, DTXSID20453559, (1R,3R,5R)-1-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl benzoate, Q3030764, [(1R,3R,5R)-5-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzoate
Theoretical properties:
molecular_formula: C15H19NO3
molecular_weight: 261.32 g/mol
exact_mass: 261.13649347 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 19
topological_polar_surface_area: 49.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Hydroxytropacocaine is a tropane alkaloid found in Erythroxylum coca.
Compound: Milnacipran
SMILES: O=C(N(CC)CC)[C@@]1(c2ccccc2)[C@@H](CN)C1
InChIKey: GJJFMKBJSRMPLA-HIFRSBDPSA-N
Synonyms: Milnacipran, 92623-85-3, (1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide, Milnacipranum, Impulsor, F 2207, G56VK1HF36, DTXSID3048287, MILNACIPRAN PIERRE FABRE MEDICAMENT, F2207, F-2207, RefChem:56579, N06AX17, DTXCID401509394, Midalcipran, 96847-55-1, Dextromilnacipran, Milnacipranum [Latin], (-)-milnacipran, Milnacipran [INN], ES1O38J3C4, F2696, (1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropanecarboxamide, Milnacipran (INN), Milnace, (1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenyl-cyclopropane-1-carboxamide, Milnacipran [INN:BAN], UNII-ES1O38J3C4, UNII-G56VK1HF36, F0F, (1R-cis)-Milnacipran, MILNACIPRAN [MI], MILNACIPRAN [VANDF], SCHEMBL8099, MILNACIPRAN [WHO-DD], (1R,2S)-MILNACIPRAN, MILNACIPRAN [EMA EPAR], CHEMBL252923, orb1305287, orb1685522, SCHEMBL30083111, BDBM86420, CHEBI:94468, DTXSID601025164, HY-B0168, (+-)-cis-2-(Aminomethyl)-N,N-diethyl-1-phenylcyclopropanecarboxamide, EBC-71084, EX-A10208, Cyclopropanecarboxamide, 2-(aminomethyl)-N,N-diethyl-1-phenyl-, cis-(+-)-, NCGC00165825-01, DA-59410, HY-14794, CAS_92623-85-3, CS-0003566, NS00005402, C16729, D08222, F-2696, AB00640027_06, EN300-18531191, Q421058, BRD-K02227374-003-07-1, (1RS,2SR)-2-(AMINOMETHYL)-N,N-DIETHYL-1-PHENYLCYCLOPROPANECARBOXAMIDE, CYCLOPROPANECARBOXAMIDE, 2-(AMINOMETHYL)-N,N-DIETHYL-1-PHENYL-, (1R,2S)-, CYCLOPROPANECARBOXAMIDE, 2-(AMINOMETHYL)-N,N-DIETHYL-1-PHENYL-, (1R,2S)-REL-, CYCLOPROPANECARBOXAMIDE, 2-(AMINOMETHYL)-N,N-DIETHYL-1-PHENYL-, (1R-CIS)-, Cyclopropanecarboxamide, 2-(aminomethyl)-N,N-diethyl-1-phenyl-,(1R,2S)-rel-
Theoretical properties:
molecular_formula: C15H22N2O
molecular_weight: 246.35 g/mol
exact_mass: 246.173213330 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 18
topological_polar_surface_area: 46.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 179°C
Descriptions:
pubchem: (1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenyl-1-cyclopropanecarboxamide is a member of acetamides.
chembl: 1R,2S-MILNACIPRAN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Milnacipran, sold under the brand name Savella among others, is a serotonin–norepinephrine reuptake inhibitor (SNRI) used in the clinical treatment of fibromyalgia, major depressive disorder, and neuropathic pain. In the US, it is solely approved for the treatment of fibromyalgia, even though it is also approved for the treatment of major depressive disorder (but not fibromyalgia) in other countries (e.g., France).
Compound: 17alpha-Hydroxypregn-4-ene-3,20-dione
SMILES: O=C1C=C2C(C3C(C4C(C(O)(C(=O)C)CC4)(C)CC3)CC2)(C)CC1
InChIKey: DBPWSSGDRRHUNT-UHFFFAOYSA-N
Synonyms: 17alpha-Hydroxypregn-4-ene-3,20-dione, 17Alpha-hydroxy progesterone, 139517-03-6, 17|A-Hydroxyprogesterone-d8, CHEMBL285584, SCHEMBL28318348, HMS5083F03, 1-acetyl-1-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one, BBL033529, STL146323, AKOS005720863, NCGC00015510-02, 17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one, PD118453, VS-12126, NS00067028
Theoretical properties:
molecular_formula: C21H30O3
molecular_weight: 330.5 g/mol
exact_mass: 330.21949481 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 24
topological_polar_surface_area: 54.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A 17α-hydroxy steroid that is the 17α-hydroxy derivative of progesterone.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Medroxyprogesterone acetate (MPA), also known as depot medroxyprogesterone acetate (DMPA) in injectable form and sold under the brand name Depo-Provera among others, is a hormonal medication of the progestin type. It is used as a method of birth control and as a part of menopausal hormone therapy. It is also used to treat endometriosis, abnormal uterine bleeding, paraphilia, and certain types of cancer. The medication is available both alone and in combination with an estrogen. It is taken by mouth, used under the tongue, or by injection into a muscle or fat.
Common side effects include menstrual disturbances such as absence of periods, abdominal pain, and headaches. More serious side effects include bone loss, blood clots, allergic reactions, and liver problems. Use is not recommended during pregnancy as it may harm the baby. MPA is an artificial progestogen, and as such activates the progesterone receptor, the biological target of progesterone. It also has androgenic activity and weak glucocorticoid activity. Due to its progestogenic activity, MPA decreases the body's release of gonadotropins and can suppress sex hormone levels. It works as a form of birth control by preventing ovulation.
MPA was discovered in 1956 and was introduced for medical use in the United States in 1959. It is on the World Health Organization's List of Essential Medicines. MPA is the most widely used progestin in menopausal hormone therapy and in progestogen-only birth control. DMPA is approved for use as a form of long-acting birth control in more than 100 countries. In 2023, it was the 257th most commonly prescribed medication in the United States, with more than 1 million prescriptions.