JAZL/ChemGist-CHON huggingface dataset:
Compound: 2,3-dihydroxyphenylglycine
SMILES: O=C(O)CNc1c(O)c(O)ccc1
InChIKey: RCPPFACRJDEDFY-UHFFFAOYSA-N
Synonyms: 2,3-dihydroxyphenylglycine, SCHEMBL449663
Theoretical properties:
molecular_formula: C8H9NO4
molecular_weight: 183.16 g/mol
exact_mass: 183.05315777 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 13
topological_polar_surface_area: 89.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: DPG may refer to

Defense Planning Guidance provides basis for the U.S. National Military Strategy
Democratic Party of Georgia an affiliate of the Democratic Party in the state of Georgia
Diplomatic Protection Group is a branch of the London Metropolitan Police
Deutsche Physikalische Gesellschaft - German Physical Society
Deutsche Phytomedizinische Gesellschaft -  German Phytomedicine Society
Deutsche Postgewerkschaft - former German trade union
Tha Dogg Pound (Dogg Pound Gangstaz), a gangsta rap group
DPG Media, a Belgian multinational media company
D.P.G. Recordz, a record label
Drip proof guarded motor
Dugway Proving Ground, a US Army chemical and biological testing facility
Dulwich Picture Gallery, London, UK
A chemical mixture dipropylene glycol, used in industry
A metabolite 1,3-bisphosphoglycerate in glycolysis
A chemical 2,3-Bisphosphoglycerate (2,3-diphosphoglycerate), involved in hemoglobin-oxygen binding
Dihydroxyphenylglycine, an amino acid
Digital pair gain, a telecommunications term for delivering multiple phone lines over a single copper pair
An abbreviation for doubleplusgood, Orwellian neologism for excellent
Deck-type Plate Girder, a construction method for bridges
Compound: SCHEMBL449665
SMILES: O=C(O)[C@@H](N)c1cc(O)c(O)cc1
InChIKey: ZBWTWPZGSGMRTG-ZETCQYMHSA-N
Synonyms: SCHEMBL449665, (s)-3,4-dihydroxyphenylglycine, 74985-16-3, (S)-2-Amino-2-(3,4-dihydroxyphenyl)acetic acid, Q4864613
Theoretical properties:
molecular_formula: C8H9NO4
molecular_weight: 183.16 g/mol
exact_mass: 183.05315777 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 13
topological_polar_surface_area: 104 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 83654-05-1
SMILES: O=C(ON=C1CCCCC1)NCCCCCCNC(=O)ON=C2CCCCC2
InChIKey: RXSVYGIGWRDVQC-UHFFFAOYSA-N
Synonyms: 83654-05-1, 1,6-Bis(cyclohexyloximinocarbonyl)hexane, U-57908, Rg 80267, 1,6-Di(O-(carbamoyl)cyclohexanone oxime)hexane, 9VB68H5WIT, Cyclohexanone, O,O'-(1,6-hexanediylbis(iminocarbonyl))dioxime, Cyclohexanone 1,1'-[O,O'-[1,6-hexanediylbis(iminocarbonyl)]dioxime], Cyclohexanone 1,1'-(O,O'-(1,6-hexanediylbis(iminocarbonyl))dioxime), RefChem:919395, Rhc 80267, RHC-80267, RHC80267, U 57908, Cyclohexanone O-((6-((((cyclohexylideneamino)oxy)carbonyl)amino)hexyl)carbamoyl) oxime, 1,6-BIS(CYCLOHEXYLOXIMINOCARBONYLAMINO)HEXANE, (cyclohexylideneamino) N-[6-[(cyclohexylideneamino)oxycarbonylamino]hexyl]carbamate, cyclohexylideneamino N-[6-({[(cyclohexylideneamino)oxy]carbonyl}amino)hexyl]carbamate, CHEMBL158897, CBiol_002009, DTXSID90232494, Rg80267, UNII-9VB68H5WIT, BSPBio_001074, KBioGR_000414, KBioSS_000414, GTPL5255, orb1299098, SCHEMBL23015112, BCBcMAP01_000181, CHEBI:92984, KBio2_000414, KBio2_002982, KBio2_005550, KBio3_000787, KBio3_000788, Bio1_000295, Bio1_000784, Bio1_001273, Bio2_000377, Bio2_000857, HMS1362F15, HMS1792F15, HMS1990F15, HMS3268I22, HMS3403F15, HMS3412J18, HMS3676J18, EX-A3809, BDBM50240877, MFCD00210844, AKOS024456809, O,O'-((Hexane-1,6-diylbis(azanediyl))bis(carbonyl))dicyclohexanone oxime, RHC 80267?, IDI1_002132, NCGC00159531-01, NCGC00159531-02, NCGC00159531-03, NCGC00159531-04, AC-36871, BS-17712, DA-67189, HY-107416, CS-0028444, S0766, RHC 80267, >=98% (HPLC), solid, RHC-80267; U-57908, D81503, Q7320283, BRD-K56047318-001-02-2, BRD-K56047318-001-03-0, BRD-K56047318-001-06-3, RHC-80267 - CAS 83654-05-1, (Hexane-1,6-diyldiimino)bis{[(cyclohexylideneamino)oxy]methanone}, [Hexane-1,6-diylbis(azanediyl)]bis{[(cyclohexylideneamino)oxy]methanone}, cyclohexanone O-6-((cyclohexylideneaminooxy)carbonylamino)hexylcarbamoyl oxime, CYCLOHEXANONE, 1,1'-(O,O'-(1,6-HEXANEDIYLBIS(IMINOCARBONYL))DIOXIME), CyclohexanoneO-((6-((((cyclohexylideneamino)oxy)carbonyl)amino)hexyl)carbamoyl)oxime, Cyclohexanone 1,1 inverted exclamation marka-[O,O inverted exclamation marka-[1,6-hexanediylbis(iminocarbonyl)]dioxime], N-[6-[[(cyclohexylideneamino)oxy-oxomethyl]amino]hexyl]carbamic acid (cyclohexylideneamino) ester
Theoretical properties:
molecular_formula: C20H34N4O4
molecular_weight: 394.5 g/mol
exact_mass: 394.25800558 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 11
heavy_atom_count: 28
topological_polar_surface_area: 101 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: N-[6-[[(cyclohexylideneamino)oxy-oxomethyl]amino]hexyl]carbamic acid (cyclohexylideneamino) ester is a carbamate ester and an organonitrogen compound.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: RHC80267 is an inhibitor of diacylglycerol lipase. Diacylglycerol lipase generates the endocannabinoid 2-arachidonoylglycerol from diacylglycerol.
Compound: Hydrogen isocyanide
SMILES: [NH+]#[C-]
InChIKey: QIUBLANJVAOHHY-UHFFFAOYSA-N
Synonyms: Hydrogen isocyanide, nitriliomethanide, hydroisocyanic acid, CHEBI:36856, 6914-07-4, iminomethylidene, RefChem:923128, methanidylidyneazanium, HN(+)#C(-), HNC, CNH, SCHEMBL58372, SCHEMBL452198, Q1107746
Theoretical properties:
molecular_formula: CHN
molecular_weight: 27.025 g/mol
exact_mass: 27.010899036 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 2
topological_polar_surface_area: 1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Hydrogen isocyanide is a hydracid. It is a conjugate acid of a cyanide. It is a tautomer of a hydrogen cyanide.
wikipedia: Hydrogen isocyanide is a chemical with the molecular formula HNC. It is a minor tautomer of hydrogen cyanide (HCN). Its importance in the field of astrochemistry is linked to its ubiquity in the interstellar medium.
Compound: 1,3-dioxetane
SMILES: O1COC1
InChIKey: GFAJOMHUNNCCJQ-UHFFFAOYSA-N
Synonyms: 1,3-dioxetane, Formaldehyde dimer, 1,3-Dioxacyclobutane, 61233-19-0, DTXSID40210146, Formaldehyde, dimer, RefChem:68, DTXCID40132637, 287-50-3, SCHEMBL31299, SCHEMBL107513, GJ6C953QG4, SCHEMBL2479932, Q639718
Theoretical properties:
molecular_formula: C2H4O2
molecular_weight: 60.05 g/mol
exact_mass: 60.021129366 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 4
topological_polar_surface_area: 18.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 1,3-Dioxetane (1,3-dioxacyclobutane) is a heterocyclic organic compound with formula C2O2H4, whose backbone is a four-member ring of alternating oxygen and carbon atoms. It can be viewed as a dimer of formaldehyde (COH2).
Derivatives of 1,3-dioxetane are rarely encountered as intermediates in the literature. Usually, they are prepared via [2+2] cycloadditions of two carbonyl compounds. Molecular orbital theory calculations suggest that they should be more stable than the 1,2-isomers, which are more intensively studied.
SMILES: O=C1C=C2C(=C3[C@@H](c4ccc(/C=N/O)cc4)C[C@@]5([C@](OC)(COC)CC[C@H]5[C@@H]3CC2)C)CC1
InChIKey: GJMNAFGEUJBOCE-MEQIQULJSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: ASOPRISNIL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
Compound: Telapristone acetate
SMILES: O=C1C=C2C(=C3[C@@H](c4ccc(N(C)C)cc4)C[C@@]5([C@@](OC(=O)C)(C(=O)COC)CC[C@H]5[C@@H]3CC2)C)CC1
InChIKey: JVBGZFRPTRKSBB-MJBQOYBXSA-N
Synonyms: Telapristone acetate, 198414-31-2, Proellex, CDB-4124, 1K9EYK92PQ, CDB4124, RU 44675, ZPV-200, RU-44675, DTXSID60173587, 17alpha-Acetoxy-11beta-(4-(dimethylamino)phenyl)-21-methoxy-19-norpregna-4,9-dien-3,20-dione, (8S,11R,13S,14S,17R)-11-(4-(dimethylamino)phenyl)-17-(2-methoxyacetyl)-13-methyl-3-oxo-2,3,6,7,8,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl acetate, 19-Norpregna-4,9-diene-3,20-dione, 17-(acetyloxy)-11-(4-(dimethylamino)phenyl)-21-methoxy-, (11beta)-, Proellextm, Progenta, (8S,11R,13S,14S,17R)-11-(4-(Dimethylamino)phenyl)-17-(2-methoxyacetyl)-13-methyl-3-oxo-2,3,6,7,8,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-17-yl Acetate, RefChem:187739, DTXCID9096078, (1R,3aS,3bS,10R,11aS)-10-(4-(dimethylamino)phenyl)-1-(2-methoxyacetyl)-11a-methyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,10H,11H,11aH-cyclopenta(a)phenanthren-1-yl acetate, Telapristone acetate [USAN], UNII-1K9EYK92PQ, CCRIS 9331, CDB 4124, [(8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-(2-methoxyacetyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate, Telapristone acetate (USAN), SCHEMBL374762, CHEMBL2105694, C31H39NO5, CHEBI:188804, TELAPRISTONE ACETATE [WHO-DD], DB05253, D09972, Q7695644, 11.BETA.-(4-(DIMETHYLAMINO)PHENYL)-17-ACETOXY-21-METHOXY- 19-NORPREGNA-4,9-DIENE-3,20-DIONE, 11beta-[4-(Dimethylamino)phenyl]-21-methoxy-3,20-dioxo-19-norpregna-4,9-dien-17-yl acetate, 19-NORPREGNA-4,9-DIENE-3,20-DIONE, 17-(ACETYLOXY)-11-(4-(DIMETHYLAMINO)PHENYL)-21-METHOXY-, (11.BETA.)-
Theoretical properties:
molecular_formula: C31H39NO5
molecular_weight: 505.6 g/mol
exact_mass: 505.28282334 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 7
heavy_atom_count: 37
topological_polar_surface_area: 72.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Telapristone acetate is a steroid ester.
chembl: TELAPRISTONE ACETATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Telapristone (INNTooltip International Nonproprietary Name), as telapristone acetate (proposed brand names Proellex, Progenta; former code name CDB-4124), is a synthetic, steroidal selective progesterone receptor modulator (SPRM) related to mifepristone which is under development by Repros Therapeutics for the treatment of breast cancer, endometriosis, and uterine fibroids. It was originally developed by the National Institutes of Health (NIH), and, as of 2017, is in phase II clinical trials for the aforementioned indications. In addition to its activity as an SPRM, the drug also has some antiglucocorticoid activity.
Compound: 5,6-Mdo-dmt
SMILES: O1c2c(cc3c(CCN(C)C)c[nH]c3c2)OC1
InChIKey: QHEIGHVZMWJQHB-UHFFFAOYSA-N
Synonyms: 5,6-Mdo-dmt, QPJ5N6RF24, 5,6-Methylenedioxy-N,N-dimethyltryptamine, UNII-QPJ5N6RF24, CHEMBL283686, 82173-81-7, N,N-Dimethyl-5H-1,3-dioxolo(4,5-f)indole-7-ethanamine, 5H-1,3-Dioxolo(4,5-f)indole-7-ethanamine, N,N-dimethyl-, (2-(2H,5H-(1,3)Dioxolo(4,5-f)indol-7-yl)ethyl)dimethylamine, N,N-Dimethyl-5H-1,3-dioxolo[4,5-f]indole-7-ethanamine, SCHEMBL20970981, SCHEMBL30249043, DTXSID101336584, BDBM50224303
Theoretical properties:
molecular_formula: C13H16N2O2
molecular_weight: 232.28 g/mol
exact_mass: 232.121177757 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 17
topological_polar_surface_area: 37.5 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: 5,6-MDO-DMT, or 5,6-methylenedioxy-N,N-dimethyltryptamine, is a lesser-known chemical compound of the tryptamine family. It is the 5,6-methylenedioxy derivative of dimethyltryptamine (DMT) and is an analogue of 5-MeO-DMT. In his 1991 book TiHKAL (Tryptamines I Have Known and Loved), Alexander Shulgin lists the dose as greater than 5 mg smoked and the duration as unknown. 5,6-MDO-DMT produced no effects whatsoever at a dose of 5 mg smoked. Higher doses were not assessed. Very little data exists about the pharmacological properties, metabolism, and toxicity of 5,6-MDO-DMT. Its chemical synthesis has been described. 5,6-MDO-DMT was first described in the scientific literature by Toni B. Kline and colleagues in 1982.
Compound: 5,6-Mdo-dipt
SMILES: O1c2c(cc3c(CCN(C(C)C)C(C)C)c[nH]c3c2)OC1
InChIKey: MAICYUOZXYUWMJ-UHFFFAOYSA-N
Synonyms: 5,6-Mdo-dipt, 9P8WPL88C4, 5,6-Methylenedioxy-N,N-diisopropyltryptamine, UNII-9P8WPL88C4, CHEMBL368261, 82173-83-9, N,N-Bis(1-methylethyl)-5H-1,3-dioxolo(4,5-f)indole-7-ethanamine, 5H-1,3-Dioxolo(4,5-f)indole-7-ethanamine, N,N-bis(1-methylethyl)-, (2-(2H,5H-(1,3)Dioxolo(4,5-f)indol-7-yl)ethyl)bis(propan-2-yl)amine, N,N-Bis(1-methylethyl)-5H-1,3-dioxolo[4,5-f]indole-7-ethanamine, SCHEMBL20970979, SCHEMBL29633043, DTXSID201336587, BDBM50224304
Theoretical properties:
molecular_formula: C17H24N2O2
molecular_weight: 288.4 g/mol
exact_mass: 288.183778013 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 21
topological_polar_surface_area: 37.5 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: 4,5-MDO-DiPT, also known as 4,5-methylenedioxy-N,N-diisopropyltryptamine, is a lesser-known psychedelic drug of the tryptamine family. It is the 4,5-methylenedioxy derivative of diisopropyltryptamine (DiPT) and is an analogue of 4-HO-DiPT and 5-MeO-DiPT.
Compound: 4,5-Mdo-dipt
SMILES: O1c2c3c([nH]cc3CCN(C(C)C)C(C)C)ccc2OC1
InChIKey: PTYYWSKZYOSFEK-UHFFFAOYSA-N
Synonyms: 4,5-Mdo-dipt, VTE2RS8757, 4,5-Methylenedioxy-N,N-diisopropyltryptamine, UNII-VTE2RS8757, CHEMBL352315, 82173-82-8, 6H-1,3-Dioxolo(4,5-E)indole-8-ethanamine, N,N-bis(1-methylethyl)-, N-(2-(2H,6H-(1,3)Dioxolo(4,5-E)indol-8-yl)ethyl)-N-(propan-2-yl)propan-2-amine, SCHEMBL20970960, SCHEMBL29904358, DTXSID901336588, BDBM50224300, N,N-Bis(1-methylethyl)-6H-1,3-dioxolo[4,5-e]indole-8-ethanamine
Theoretical properties:
molecular_formula: C17H24N2O2
molecular_weight: 288.4 g/mol
exact_mass: 288.183778013 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 21
topological_polar_surface_area: 37.5 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: 4,5-MDO-DiPT, also known as 4,5-methylenedioxy-N,N-diisopropyltryptamine, is a lesser-known psychedelic drug of the tryptamine family. It is the 4,5-methylenedioxy derivative of diisopropyltryptamine (DiPT) and is an analogue of 4-HO-DiPT and 5-MeO-DiPT.
Compound: 4,5-MDO-DMT
SMILES: O1c2c3c([nH]cc3CCN(C)C)ccc2OC1
InChIKey: ZMKRWFZFMOKVCP-UHFFFAOYSA-N
Synonyms: 4,5-MDO-DMT, L83E2J7P8Z, UNII-L83E2J7P8Z, 81249-30-1, N,N-Dimethyl-6H-1,3-dioxolo(4,5-E)indole-8-ethanamine, CHEMBL28354, SCHEMBL20970895, SCHEMBL29904385, DTXSID201027182, 2-(6H-[1,3]dioxolo[4,5-e]indol-8-yl)-N,N-dimethylethanamine
Theoretical properties:
molecular_formula: C13H16N2O2
molecular_weight: 232.28 g/mol
exact_mass: 232.121177757 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 17
topological_polar_surface_area: 37.5 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: 4,5-MDO-DMT, or 4,5-methylenedioxy-N,N-dimethyltryptamine, is a lesser-known psychedelic drug of the tryptamine family. It is the 4,5-methylenedioxy derivative of dimethyltryptamine (DMT) and is an analogue of psilocin (4-HO-DMT) and 5-MeO-DMT. The drug was included as an entry in Alexander Shulgin's 1997 book TiHKAL (Tryptamines I Have Known and Loved), but it was not tested to determine its psychoactive effects and its dose and duration are unknown. Studies in rodents found that its potential hallucinogenic potency is less than that of 4,5-MDO-DiPT but greater than that of 5,6-MDO-DiPT. Its chemical synthesis has been described. 4,5-MDO-DMT was first described in the scientific literature by Toni B. Kline and colleagues in 1982.
Compound: N-Hydroxysuccinimide
SMILES: O=C1N(O)C(=O)CC1
InChIKey: NQTADLQHYWFPDB-UHFFFAOYSA-N
Synonyms: N-Hydroxysuccinimide, 6066-82-6, 1-hydroxypyrrolidine-2,5-dione, 1-Hydroxysuccinimide, 1-Hydroxy-2,5-pyrrolidinedione, Hydroxysuccinimide, 2,5-Pyrrolidinedione, 1-hydroxy-, Succinimide, N-hydroxy-, MJE3791M4T, NSC-74335, DTXSID7064102, RefChem:830145, DTXCID7042855, 228-001-3, HOSu, N-hydroxy succinimide, MFCD00005516, N-hydroxysuccinimide (HOSu), NHS, N-hydroxysuccinimid, CCRIS 2604, N-hydroxy-succinimide, EINECS 228-001-3, NSC 74335, N-hydroxysuccinic acid imide, UNII-MJE3791M4T, 1-hydroxy-pyrrolidine-2,5-dione, N-hydroxysucinimide, N-hyroxysuccinimide, N-Hydroxysuccinimde, N-Hydroxylsuccinimide, n-hydroxysuccin imide, 1-Hydroxy-2,5-pyrrolidinedione; NHS, HOSu., 2, 1-hydroxy-, N-hy dr oxy succinimide, N-Hydroxysuccinimide NHS, n-hydroxysuccinimide (nhs), SCHEMBL1123, Sigma 130672, N-Hydroxysuccinimide, 98%, NCIOpen2_000470, SCHEMBL44131, HYDROXYSUCCINIMIDE, N-, SCHEMBL785147, hydroxy-pyrrolidine-2,5-dione, CHEMBL403753, n-hydroxypyrrolidine-2,5-dione, orb2565681, SCHEMBL4698157, N-HYDROXYSUCCINIMIDE [MI], HY-Y0623, NSC74335, STR01867, STL183832, AKOS000121489, AB00437, CS-W008598, FH02165, N-HYDROXY-2,5-DIOXOPYRROLIDINE, PS-4557, AC-10509, AC-15786, BP-13159, SY001334, DB-298765, B0249, H0623, NS00022482, EN300-17439, N-Hydroxysuccinimide, purum, >=97.0% (T), F005022, Q408833, Z56933833, F0001-1588, InChI=1/C4H5NO3/c6-3-1-2-4(7)5(3)8/h8H,1-2H
Theoretical properties:
molecular_formula: C4H5NO3
molecular_weight: 115.09 g/mol
exact_mass: 115.026943022 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 8
topological_polar_surface_area: 57.6 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: N-Hydroxysuccinimide (NHS) is an organic compound with the formula (CH2CO)2NOH.  It is a white solid that is used as a reagent for preparing active esters in peptide synthesis. It can be synthesized by heating succinic anhydride with hydroxylamine or hydroxylamine hydrochloride.
Compound: Dopexamine
SMILES: Oc1c(O)ccc(c1)CCNCCCCCCNCCc2ccccc2
InChIKey: RYBJORHCUPVNMB-UHFFFAOYSA-N
Synonyms: Dopexamine, 86197-47-9, Dopexamina, FPL 60278, Dopexaminum, 4-[2-({6-[(2-phenylethyl)amino]hexyl}amino)ethyl]benzene-1,2-diol, FPL-60278, DTXSID2048666, 398E7Z7JB5, DTXCID9028592, 4-(2-((6-((2-phenylethyl)amino)hexyl)amino)ethyl)benzene-1,2-diol, RefChem:590370, C01CA14, 4-(2-((6-(Phenethylamino)hexyl)amino)ethyl)benzene-1,2-diol, 4-[2-[6-(2-phenylethylamino)hexylamino]ethyl]benzene-1,2-diol, C22H32N2O2, 4-(2-((6-(Phenethylamino)hexyl)amino)ethyl)pyrocatechol, NCGC00184998-01, 1,2-Benzenediol, 4-(2-((6-((2-phenylethyl)amino)hexyl)amino)ethyl)-, Dopexaminum [Latin], Dopexamina [Spanish], 4-[2-[[6-(phenethylamino)hexyl]amino]ethyl]pyrocatechol, CAS-86197-47-9, Dopexamine [USAN:INN:BAN], UNII-398E7Z7JB5, MFCD00867143, DOPEXAMINE [MI], DOPEXAMINE [INN], Dopexamine (USAN/INN), DOPEXAMINE [USAN], DOPEXAMINE [WHO-DD], CHEMBL77622, SCHEMBL122233, orb1298742, SCHEMBL29711811, CHEBI:135507, Tox21_113031, EBC-26716, EX-A12314, AKOS016014049, Tox21_113031_1, DB12313, NCGC00184998-02, TS-09864, DB-056916, CS-0026057, NS00010371, D03891, EN300-19767543, L003335, Q5297311, 4-(2-(6-(phenethylamino)hexylamino)ethyl)benzene-1,2-diol
Theoretical properties:
molecular_formula: C22H32N2O2
molecular_weight: 356.5 g/mol
exact_mass: 356.246378268 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 13
heavy_atom_count: 26
topological_polar_surface_area: 64.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Dopexamine is a catecholamine.
chembl: DOPEXAMINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Dopexamine is a synthetic analogue of dopamine that is administered intravenously in hospitals to reduce exacerbations of heart failure and to treat heart failure following cardiac surgery.  It is not used often, as more established drugs like epinephrine, dopamine, dobutamine, norepinephrine, and levosimendan work as well.  It works by stimulating beta-2 adrenergic receptors and peripheral dopamine receptor D1 and dopamine receptor D2. It also inhibits the neuronal re-uptake of norepinephrine.
The most common adverse effects include fast heart beats and nausea.
It was discovered by scientists at Fisons, which licensed it to Ipsen in 1993, and Ipsen in turn licensed it to Élan in 1999. Ipsen licensed rights in North America and Japan to Circassia in 2008; the drug had never been approved in those countries.    Dopexamine went off-patent in 2010.
Compound: Tetranitrin
SMILES: O=[N+](OC(C(O[N+](=O)[O-])CO[N+](=O)[O-])CO[N+](=O)[O-])[O-]
InChIKey: SNFOERUNNSHUGP-UHFFFAOYSA-N
Synonyms: Tetranitrin, Cardiloid, Cardivell, Cardiwell, Erythritetranitrat, Erythritol, tetranitrate, butane-1,2,3,4-tetrayl tetranitrate, 1,3,4-trinitrooxybutan-2-yl nitrate, SCHEMBL613474, CHEMBL453636, 1,2,3,4-Butanetetrayl nitrate, DTXSID20860007, 1,3,4-Butanetetralyl tetranitrate, 643-97-0, NS00010061, 1,3,4-Butanetetrol, tetranitrate, (R*,S*)-
Theoretical properties:
molecular_formula: C4H6N4O12
molecular_weight: 302.11 g/mol
exact_mass: 301.99822164 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 12
rotatable_bond_count: 7
heavy_atom_count: 20
topological_polar_surface_area: 220 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: Erythritol in which each of the hydroxy groups has been converted to the corresponding nitrate ester. It is a vasodilator with properties similar to nitroglycerin. It is usually used diluted with lactose or other suitable inert excipients, in order to minimise the risk of explosion; undiluted erythrityl tetranitrate can be exploded by percussion or excessive heat.
chembl: TETRANITRIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Erythritol tetranitrate (ETN) is an explosive compound chemically similar to PETN, though it is thought to be slightly more sensitive to friction and impact.
Like many nitrate esters, ETN acts as a vasodilator, and was the active ingredient in Cardilate tablets. Ingestion of or prolonged skin contact with ETN can lead to what is known as a nitro headache.