JAZL/ChemGist-CHON huggingface dataset:
Compound: 5-Methylisophthalic acid
SMILES: O=C(O)c1cc(C(=O)O)cc(c1)C
InChIKey: PMZBHPUNQNKBOA-UHFFFAOYSA-N
Synonyms: 5-Methylisophthalic acid, 5-Methyl-1,3-benzenedicarboxylic acid, 1,3-Benzenedicarboxylic acid, 5-methyl-, Isophthalic acid, 5-methyl-, EINECS 207-881-2, DTXSID50198143, NSC 41436, RefChem:103203, DTXCID80120634, 207-881-2, PMZBHPUNQNKBOA-UHFFFAOYSA-N, 499-49-0, 5-methylbenzene-1,3-dicarboxylic acid, UVITIC ACID, MFCD00013986, L828A4V3R6, NSC-41436, 5-MethylisophthalicAcid, Uvitinsaure, 5-methyl-1,3-benzoic acid, SCHEMBL40661, UNII-L828A4V3R6, toluene-3,5-dicarboxylic acid, SCHEMBL7714385, 5-Methylisophthalic acid, 97%, NSC41436, BBL101990, SBB008429, STL555787, AKOS015891094, CS-W016008, PS-3522, SY005375, DB-051706, M1903, NS00031983, ST50825152, EN300-113870, F065615, Z1255485636
Theoretical properties:
molecular_formula: C9H8O4
molecular_weight: 180.16 g/mol
exact_mass: 180.04225873 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 13
topological_polar_surface_area: 74.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Isophthalic acid is an organic compound with the formula C6H4(CO2H)2.  It is a white solid that is very poorly soluble in water (0.012 g/100 mL at room temperature). The main industrial uses of purified isophthalic acid (PIA) are as a comonomer in the production of polyethylene terephthalate  (PET) resin and for the production of unsaturated polyester resin (UPR) and other types of coating resins.
Compound: n-isopropyl-1,2-diphenylethylamine
SMILES: N(C(c1ccccc1)Cc2ccccc2)C(C)C
InChIKey: FBRJTEBLJRHAQX-UHFFFAOYSA-N
Synonyms: n-isopropyl-1,2-diphenylethylamine, N-iso-propyl-1,2-diphenylethylamine, RefChem:166903, Isophenidine, NPDPA, Isopropylphenidine, 7DZ8JAX6K7, 774118-46-6, UNII-7DZ8JAX6K7, (1,2-Diphenylethyl)(propan-2-yl)amine, N-(1-Methylethyl)-alpha-phenylbenzeneethanamine, Benzeneethanamine, N-(1-methylethyl)-alpha-phenyl-, n-(1,2-diphenylethyl)propan-2-amine, SCHEMBL5819009, DTXSID601336208, N-i-propyl-1,2-diphenylethylamine, AKOS000228308, N-(1-METHYLETHYL)-.ALPHA.-PHENYLBENZENEETHANAMINE, BENZENEETHANAMINE, N-(1-METHYLETHYL)-.ALPHA.-PHENYL-
Theoretical properties:
molecular_formula: C17H21N
molecular_weight: 239.35 g/mol
exact_mass: 239.167399674 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 5
heavy_atom_count: 18
topological_polar_surface_area: 12 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: The Controlled Drugs and Substances Act (French: Loi réglementant certaines drogues et autres substances) is Canada's federal drug control statute. Passed in 1996 under Prime Minister Jean Chrétien's government, it repeals the Narcotic Control Act and Parts III and IV of the Food and Drugs Act, and establishes eight Schedules of controlled substances and two Classes of precursors. It provides that "The Governor in Council may, by order, amend any of Schedules I to VIII by adding to them or deleting from them any item or portion of an item, where the Governor in Council deems the amendment to be necessary in the public interest."
The Act serves as the implementing legislation for the Single Convention on Narcotic Drugs, the Convention on Psychotropic Substances, and the United Nations Convention Against Illicit Traffic in Narcotic Drugs and Psychotropic Substances.
Compound: 2-(1H-indol-3-yl)acetaldehyde
SMILES: O=CCc1c2c(cccc2)[nH]c1
InChIKey: WHOOUMGHGSPMGR-UHFFFAOYSA-N
Synonyms: 2-(1H-indol-3-yl)acetaldehyde, 2591-98-2, indole-3-acetaldehyde, 1H-indole-3-acetaldehyde, Indoleacetaldehyde, Tryptaldehyde, A346H8E8WU, DTXSID90180582, RefChem:148192, CHEBI:24823, DTXCID30103073, indol-3-ylacetaldehyde, 1H-Indol-3-ylacetaldehyde, 2-(indol-3-yl)acetaldehyde, 2-(3-Indolyl)acetaldehyde, CCRIS 5808, indole acetaldehyde, (indol-3-yl)acetaldehyde, UNII-A346H8E8WU, (1H-Indol-3-yl)acetaldehyde, 1H-Indol-3-ylacetaldehyde #, SCHEMBL107104, SCHEMBL347688, SCHEMBL349605, SCHEMBL28753609, SCHEMBL29376106, CHEBI:18086, MFCD00056920, MSK157407, AKOS006237176, AB02302, MSK157407-100A, DB-265285, C00637, EN300-1601797, F230806, 3AA2B26B-6E90-473F-AE5E-CBF2BB1ACB49, Q27102813, Indole-3-acetaldehyde Solution in Acetonitrile, 100ug/mL
Theoretical properties:
molecular_formula: C10H9NO
molecular_weight: 159.18 g/mol
exact_mass: 159.068413911 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 12
topological_polar_surface_area: 32.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Indol-3-ylacetaldehyde is an indoleacetaldehyde that is acetaldehyde in which one of the methyl hydrogens are replaced by a indol-3-yl group. It is an intermediate metabolite in the metabolism of tryptophan. It has a role as a mouse metabolite, a Saccharomyces cerevisiae metabolite, a bacterial metabolite and a human metabolite.
chebi: An indoleacetaldehyde that is acetaldehyde in which one of the methyl hydrogens are replaced by a indol-3-yl group. It is an intermediate metabolite in the metabolism of tryptophan.
wikipedia: Tryptophol is an aromatic alcohol that induces sleep in humans. It is found in wine as a secondary product of ethanol fermentation. It was first described by Felix Ehrlich in 1912. It is also produced by the trypanosomal parasite in sleeping sickness.
It forms in the liver as a side-effect of disulfiram treatment.
Compound: 5beta-Dihydrotestosterone
SMILES: O=C1C[C@@H]2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@@H](O)CC4)(C)CC3)CC2)(C)CC1
InChIKey: NVKAWKQGWWIWPM-MISPCMORSA-N
Synonyms: 5beta-Dihydrotestosterone, 571-22-2, 5beta-Androstan-17beta-ol-3-one, 5-beta-Dht, 5-beta-Dihydrotestosterone, 17beta-Hydroxyetiocholan-3-one, Etiocholan-17-beta-ol-3-one, 17beta-hydroxy-5beta-androstan-3-one, 5beta,17beta-Hydroxyandrostan-3-one, Etiocholane-17-beta-ol-3-one, SVX1G0C5VD, NSC 15460, 17-beta-Hydroxy-5-beta-androstan-3-one, (5beta,17beta)-17-hydroxyandrostan-3-one, (5-beta,17-beta)-17-Hydroxyandrostan-3-one, (5beta,8alpha,17beta)-17-hydroxyandrostan-3-one, 5.beta.-Dihydrotestosterone, 5beta-Androstan-3-one, 17beta-hydroxy-, CHEBI:2150, DTXSID0022488, 17.beta.-Hydroxyetiocholan-3-one, 5-beta-ANDROSTAN-3-ONE, 17-beta-HYDROXY-, Androstan-3-one, 17-hydroxy-, (5beta,17beta)-, 17beta-hydroxy-5betaandrostan-3-one, Androstan-3-one, 17-hydroxy-, (5-beta,17-beta)-, NSC-15460, 5.beta.-Androstan-17.beta.-ol-3-one, Androstan-3-one, 17-hydroxy-, (5.beta.,17.beta.)-, 5-beta-Androstan-17-beta-ol-3-one, RefChem:538009, DTXCID602488, 5beta-Androstan-3-one, 17beta-hydroxy-(8CI), Androstan-3-one, 17-hydroxy-, (5beta,17beta)-(9CI), Androstan-3-one, 17-hydroxy-, (5-beta,17-beta)-(9CI), (5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one, CHEMBL373357, 5beta-Androstane-17beta-ol-3-one, Etiocholan-17beta-ol-3-one, etiocholan-17-beta-ol-3-one (5betaDHT), 5b-Androstane-17b-ol-3-one, 5B-DIHYDROTESTOSTERONE, 5beta-Androstane-17beta-ol-3-one (1.0mg/ml in Acetonitrile), UNII-SVX1G0C5VD, MLS000563095, BIDD:ER0549, SCHEMBL619535, 17-b-Hydroxyetiocholan-3-one, BDBM50410540, LMST02020069, DB07447, FH59747, (1S,3aS,3bR,5aR,9aS,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-one, PD005177, SMR001215857, NS00069270, C05293, Q27096666, (5R,8R,10S,13S,17S)-17-Hydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-3-one
Theoretical properties:
molecular_formula: C19H30O2
molecular_weight: 290.4 g/mol
exact_mass: 290.224580195 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 21
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 5beta-dihydrotestosterone is a 17beta-hydroxyandrostan-3-one that has beta- configuration at position 5. It is a metabolite of testosterone. It has a role as a vasodilator agent, an androgen, a mouse metabolite and a human metabolite. It is a 3-oxo-5beta-steroid and a 17beta-hydroxyandrostan-3-one.
chebi: A 17β-hydroxyandrostan-3-one that has β- configuration at position 5. It is a metabolite of testosterone.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: The steroid hormones are referred to by various abbreviations in the biological literature.  The purpose of this list is to give commonly used abbreviations for steroid hormones, with supporting references to the literature.
Compound: 5beta-Androstane
SMILES: [C@]12([C@@H]3[C@H]([C@H]4[C@](CCC4)(C)CC3)CC[C@@H]1CCCC2)C
InChIKey: QZLYKIGBANMMBK-DYKIIFRCSA-N
Synonyms: 5beta-Androstane, Etiocholane, Testan, Testane, 5-Epiandrostane, 438-23-3, Androstane, (5beta)-, 709K2QDA3I, CHEBI:20659, DTXSID401032191, RefChem:913602, DTXCID201517200, UNII-709K2QDA3I, 5.beta.-Androstane, Androstane, (5.beta.)-, Androstane #, 5-beta-androstane, ETIOCHOLANE [MI], SCHEMBL4998832, QZLYKIGBANMMBK-DYKIIFRCSA-N, (5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene, Q27109331
Theoretical properties:
molecular_formula: C19H32
molecular_weight: 260.5 g/mol
exact_mass: 260.250401021 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 19
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 5beta-androstane is the 5beta-stereoisomer of androstane.
chebi: The 5β-stereoisomer of androstane.
wikipedia: In enzymology, 3alpha-hydroxy-5beta-androstane-17-one 3alpha-dehydrogenase (EC 1.1.1.152) is an enzyme that catalyzes the chemical reaction

The two substrates of this enzyme are etiocholanolone and oxidised nicotinamide adenine dinucleotide (NAD+). Its products are etiocholanedione, reduced NADH, and a proton.
This enzyme belongs to the family of oxidoreductases, specifically those acting on the CH-OH group of donor with NAD+ or NADP+ as acceptor. The systematic name of this enzyme class is 3alpha-hydroxy-5beta-steroid:NAD+ 3-oxidoreductase. Other names in common use include etiocholanolone 3alpha-dehydrogenase, etiocholanolone 3alpha-dehydrogenase, and 3alpha-hydroxy-5beta-steroid dehydrogenase. This enzyme participates in androgen and estrogen metabolism.
Compound: 1,3-Diiminoisoindoline
SMILES: N=1C(=N)c2ccccc2C1N
InChIKey: RZVCEPSDYHAHLX-UHFFFAOYSA-N
Synonyms: 1,3-Diiminoisoindoline, 3468-11-9, 1-Imino-1H-isoindol-3-amine, Phthalimidimide, Diiminoisoindoline, Fastogen Blue 5040, 1H-Isoindol-3-amine, 1-imino-, Fastogen Blue SH-100, Fastogen Blue FP-3100, Aminoiminoisoindolenine, Afastogen Blue 5040, Modr ftalostanova 3g, Phthalocyanine Blue 01206, Phthalocyanine Blue 01216, 1-Amino-3-iminoisoindolenine, 1,3-Diiminoisoindolin, 1H-Isoindole, 3-amino-1-imino-, NSC 516222, Modr Ftalostanova 3G [Czech], 1,3-Diiminoisoindolin [Czech], ISOINDOLINE, 1,3-DIIMINO-, EINECS 222-426-8, RefChem:438792, 222-426-8, 678-121-9, Isoindoline-1,3-diimine, 57500-34-2, Phthalogen, 3-iminoisoindol-1-amine, 1,3-Isoindolinediimine, Phthalimide diimide, 1H-Isoindole-1,3(2H)-diimine, MFCD00010062, 1,3-Diminoisoindoline, 2,3-dihydro-1H-isoindole-1,3-diimine, (Z,Z)-1,3-Diiminoisoindoline, DTXSID0044658, 3-iminoisoindolylamine, 160956-25-2, diiminoisoindole, (1Z)-1-imino-1H-isoindol-3-amine, Isoindoline,3-diimino-, 1,3-diimino isoindoline, SCHEMBL66860, 1-Amino-3-imino-isoindolenin, SCHEMBL548016, 1-amino-3-imino-isoindolenine, 1,3-Diiminoisoindoline, 97%, CHEMBL3185395, DTXCID8024658, RZVCEPSDYHAHLX-UHFFFAOYSA-, WLN: T56 BYMYJ BUM DUM, Fr14087, HCA50034, Tox21_301457, 1H-Isoindole-1,3(2H)-diimine #, NSC516222, SBB040172, AKOS000268630, AKOS015854074, AC-7856, FD30335, NSC-516222, SB64079, NCGC00256041-01, AS-15398, AS-81620, SY017580, CAS-3468-11-9, D2079, NS00015054, ST50213308, E81290, EN300-6477295, F243129, Q28456148, InChI=1/C8H7N3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H,(H3,9,10,11)
Theoretical properties:
molecular_formula: C8H7N3
molecular_weight: 145.16 g/mol
exact_mass: 145.063997236 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 11
topological_polar_surface_area: 62.2 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: 1,3-Diiminoisoindoline is a dye precursor used in industry. The molecule can exist in different tautomers resulting in different crystalline solids.
Compound: Tetrahydropapaveroline
SMILES: Oc1c(O)cc2CCNC(c2c1)Cc3cc(O)c(O)cc3
InChIKey: ABXZOXDTHTTZJW-UHFFFAOYSA-N
Synonyms: Tetrahydropapaveroline, Norlaudanosoline, 4747-99-3, Tetrahydroxypapaveroline, V1EWJ6B8KY, DTXSID70963850, 6,7-Isoquinolinediol, 1-((3,4-dihydroxyphenyl)methyl)-1,2,3,4-tetrahydro-, CHEBI:28770, RefChem:932811, DTXCID801391579, (R,S)-Norlaudanosoline, 1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol, 1-(3,4-dihydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol, (RS)-NORLAUDANOSOLINE, (+/-)-tetrahydropapaveroline, CHEMBL19068, (+/-)-NORLAUDANOSOLINE, 1-[(3,4-Dihydroxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-isoquinolinediol, UNII-V1EWJ6B8KY, Norlaudanosolin, 1-((3,4-DIHYDROXYPHENYL)METHYL)-1,2,3,4-TETRAHYDRO-6,7-ISOQUINOLINEDIOL, ABXZOXDTHTTZJW-UHFFFAOYSA-N, Oprea1_179526, SCHEMBL221137, SCHEMBL8818807, SCHEMBL29375567, Norlaudanosoline Hydrobromide Salt, TETRAHYDROPAPAVEROLINE [MI], BDBM50027331, STL565699, Papaveroline, 1,2,3,4-tetrahydro-, AKOS037623582, EBC-145215, TETRAHYDROPAPAVEROLINE, (+/-)-, C06350, Q27103884, Z2752228094, 1-(3,4-Dihydroxybenzyl)-1,2,3,4-tetrahydro-6,7-isoquinolinediol #, 6,7-dihydroxy-1-(3',4'-dihydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline, 1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol hydrobromide (JW8-5)
Theoretical properties:
molecular_formula: C16H17NO4
molecular_weight: 287.31 g/mol
exact_mass: 287.11575802 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 21
topological_polar_surface_area: 93 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Norlaudanosoline is a benzylisoquinoline alkaloid, an isoquinolinol and a benzyltetrahydroisoquinoline. It has a role as a human metabolite.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Tetrahydropapaveroline, also known as norlaudanosoline, is a tetrahydroisoquinoline alkaloid. It is also classified as a benzylisoquinoline alkaloids.
Compound: Trenbolone cyclohexylmethylcarbonate
SMILES: O=C1C=C2C(=C3C=C[C@@]4([C@@H](OC(=O)OCC5CCCCC5)CC[C@H]4[C@@H]3CC2)C)CC1
InChIKey: GQJSFWYQKNQCIK-APFRJGHOSA-N
Synonyms: Trenbolone cyclohexylmethylcarbonate, 23454-33-3, Parabolan, BNJ7Y3JFF2, RU-2580, RefChem:1049357, (17beta)-17-(((Cyclohexylmethoxy)carbonyl)oxy)estra-4,9,11-trien-3-one, 245-669-1, Trenbolone Hexahydrobenzyl Carbonate, trenbolone hexahydrobenzylcarbonate, Trenbolone cyclohexylmethyl carbonate, cyclohexylmethyl [(8S,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl] carbonate, Trenbolone Cyclohexylmethylcarbonate (Trenbolone Hexahydrobenzylcarbonate), UNII-BNJ7Y3JFF2, EINECS 245-669-1, SCHEMBL634933, DTXSID20946113, CHEBI:134706, ESTRA-4,9,11-TRIEN-3-ONE, 17-(((CYCLOHEXYLMETHOXY)CARBONYL)OXY)-, (17.BETA.)-, Cyclohexylmethyl 17-beta-hydroxyestra-4,9,11-trien-3-one carbonate, MFCD08457899, MSK159186, AKOS016010227, AC-31363, NS00051846, TRENBOLONE CYCLOHEXYLMETHYLCARBONATE [MI], TRENBOLONE CYCLOHEXYLMETHYLCARBONATE [WHO-DD], Q27274767, Cyclohexylmethyl 3-oxoestra-4,9,11-trien-17beta-yl carbonate, Trenbolone cyclohexylmethylcarbonate 100 microg/mL in Acetonitrile, cyclohexylmethyl ((8S,13S,14S,17S)-13-methyl-3-oxo-2,3,6,7,8,13,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) carbonate
Theoretical properties:
molecular_formula: C26H34O4
molecular_weight: 410.5 g/mol
exact_mass: 410.24570956 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 30
topological_polar_surface_area: 52.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Trenbolone hexahydrobenzylcarbonate is a steroid ester.
wikipedia: Trenbolone is an androgen and anabolic steroid (AAS) of the nandrolone group which itself was never marketed. Trenbolone ester prodrugs, including trenbolone acetate (brand names Finajet, Finaplix, others) and trenbolone hexahydrobenzylcarbonate (brand names Parabolan, Hexabolan), are or have been marketed for veterinary and clinical use. Trenbolone acetate is used in veterinary medicine in livestock to increase muscle growth and appetite, while trenbolone hexahydrobenzylcarbonate was formerly used clinically in humans but is now no longer marketed. In addition, although it is not approved for clinical or veterinary use, trenbolone enanthate is sometimes sold on the black market under the name trenabol.
Compound: 3-Oxo-1,2-propadien-1-ylidene
SMILES: [O+]#CC#[C-]
InChIKey: ZCNKODXATWVMAO-UHFFFAOYSA-N
Synonyms: 3-Oxo-1,2-propadien-1-ylidene, DTXSID301336916, 11127-17-6
Theoretical properties:
molecular_formula: C3O
molecular_weight: 52.03 g/mol
exact_mass: 51.994914619 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 4
topological_polar_surface_area: 1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Celgosivir
SMILES: O=C(O[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](O)CCN2C1)CCC
InChIKey: HTJGLYIJVSDQAE-VWNXEWBOSA-N
Synonyms: Celgosivir, 121104-96-9, 6-O-Butanoylcastanospermine, [(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] butanoate, MDL 28,574, MX-3253, MDL-28574, 895VG117HN, MBI-3253, (1S,6S,7S,8R,8aR)-Octahydro-1,7,8-trihydroxy-6-indolizinyl butyrate, DTXSID70153153, Butanoic acid, octahydro-1,7,8-trihydroxy-6-indolizinyl ester, (1S-(1alpha,6beta,7alpha,8beta,8abeta))-, celgosivirum, ((1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl) butanoate, RefChem:124291, DTXCID1075644, MBI3253, MDL-28,574A, MX3253, MX 3253, BuCast, Celgosivir [INN], MDL 28574, 6-O-Butyrylcastanospermine, B-CAST, 6-Butyryl castanospermine, UNII-895VG117HN, VIR-222, MBI 3253; MDL 28574; MX3253, CELGOSIVIR [WHO-DD], SCHEMBL135812, orb1710093, CHEMBL2110737, AKOS030526324, CS-5634, DB06580, FC45099, T10755L, Butanoic acid, (1S,6S,7S,8R,8aR)-octahydro-1,7,8-trihydroxy-6-indolizinyl ester, NCGC00510887-02, DA-62197, HY-16134, TS-07725, NS00069214, Q27270004, (1S,6S,7S,8R,8aR)-1,7,8-Trihydroxyoctahydroindolizin-6-yl butanoate, Butanoic acid (1S, 6S, 7S, 8R, 8aR)-octahydro-1,7,8-trihydroxy-6-indolizinyl ester, BUTANOIC ACID, OCTAHYDRO-1,7,8-TRIHYDROXY-6-INDOLIZINYL ESTER, (1S-(1.ALPHA.,6.BETA.,7.ALPHA.,8.BETA.,8A.BETA.))-
Theoretical properties:
molecular_formula: C12H21NO5
molecular_weight: 259.30 g/mol
exact_mass: 259.14197277 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 4
heavy_atom_count: 18
topological_polar_surface_area: 90.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: CELGOSIVIR is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Celgosivir, in development by Migenix for the treatment of hepatitis C virus (HCV) infection, is an oral prodrug of the natural product castanospermine that inhibits alpha-glucosidase I, an enzyme that plays a critical role in viral maturation by initiating the processing of the N-linked oligosaccharides of viral envelope glycoproteins. Celgosivir is well absorbed in vitro and in vivo, and is rapidly converted to castanospermine. Celgosivir has a novel mechanism of action (preventing the glycosylation of viral proteins by the host), and demonstrates broad antiviral activity in vitro.
Compound: Nitrotriazolone
SMILES: O=[N+]([O-])c1nc(=O)[nH][nH]1
InChIKey: QJTIRVUEVSKJTK-UHFFFAOYSA-N
Synonyms: Nitrotriazolone, 932-64-9, 1,2-Dihydro-5-nitro-3H-1,2,4-triazol-3-one, 5-NITRO-1,2,4-TRIAZOL-3-ONE, 43WPQ5QCE3, NSC-119860, NTO cpd, RefChem:906723, 213-254-4, s-Triazol-3-ol, 5-nitro-, 5-Nitro-2,4-dihydro-3H-1,2,4-triazol-3-one, 3H-1,2,4-Triazol-3-one, 1,2-dihydro-5-nitro-, 3-nitro-4,5-dihydro-1H-1,2,4-triazol-5-one, 3-nitro-1,4-dihydro-1,2,4-triazol-5-one, 3-nitro-1,2,4-triazole-5-one, NSC119860, 3-nitro-1,2,4-triazolin-5-one, 5-nitro-2,4-dihydro-3H-1,2,4,-triazol-3-one, EINECS 213-254-4, UN0490, NSC 119860, 5-nitro-2,4-dihydro-1,2,4-triazol-3-one, NTO (explosive), 1,2,4-Triazol-5-one, 3-nitro-, Nitrotriazolone or NTO, 5-nitro-1,2-dihydro-1,2,4-triazol-3-one, UNII-43WPQ5QCE3, EC 213-254-4, SCHEMBL5590824, SCHEMBL7738102, HSDB 8399, DTXSID80883616, 5-nitro-1,2,4,-triazol-3-one, SBB001659, STK667582, AKOS000291532, NTO, ST096115, DB-169146, EU-0033676, NS00004330, 5-Nitro-1,2-dihydro-1,2,4-triazole-3-one, EN300-94739, 5-Nitro-2,4-dihydro-(1,2,4)triazol-3-one, 5-Nitro-1,2-dihydro-3H-1,2,4-triazol-3-one, Q906444, 5-Nitro-2,4-dihydro-3H-1,2,4-triazol-3-one #, Nitrotriazolone or NTO [UN0490]  [Explosive 1.1D]
Theoretical properties:
molecular_formula: C2H2N4O3
molecular_weight: 130.06 g/mol
exact_mass: 130.01268994 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 9
topological_polar_surface_area: 99.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: White to pale yellow crystalline powder
color: White to pale yellow crystalline powder
odor: Odorless
boiling_point: Undergoes thermal degradation at temperatures above its melting point
melting_point: 268-271 °C
density: 1.9 g/cu cm at 20 °C
solubility: In water: 17,200 mg /L at 25 °C
Descriptions:
wikipedia: Nitrotriazolone (NTO) is a cyclic semicarbazide-derived high explosive first identified in 1905, but not thoroughly researched until the 1980s. NTO is currently being used by the US Army in specialty insensitive munitions.
Nitrotriazolone is getting progressively adopted in novel explosive formulations, such as IMX-101, a new, safer alternative to TNT specially devised in 2010 by BAE Systems, where it is combined with 2,4-dinitroanisole (DNAN) and nitroguanidine. As such, NTO is found in the vast majority of IMX formulations. The Picatinny Arsenal has also adopted the implementation of NTO and DNAN in many of their likewise newly developed insensitive explosive mixtures, which share many of the same applications of the IMXs.