JAZL/ChemGist-CHON huggingface dataset:
Compound: 1044589-82-3
SMILES: O1[C@@H](n2c3ncnc(c3cc2)N)[C@@](O)(C#C)[C@@H]([C@H]1CO)O
InChIKey: NKRAIOQPSBRMOV-NRMKKVEVSA-N
Synonyms: 1044589-82-3, 7-Deaza-2'-C-acetylene-adenosine, LKI7T3WQ2E, NITD-008, DTXSID701159354, 7-(2-c-Ethynyl-beta-D-ribofuranosyl)-7H-pyrrolo(2,3-d)pyrimidin-4-amine, 7-(2-C-Ethynyl-beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine, 7H-Pyrrolo(2,3-d)pyrimidin-4-amine, 7-(2-c-ethynyl-beta-D-ribofuranosyl)-, RefChem:1074315, DTXCID601590830, NITD008, 7-Deaza-2'-C-ethynyladenosine, UNII-LKI7T3WQ2E, (2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol, CHEMBL1630221, (2R,3R,4R,5R)-2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-3-ETHYNYL-5-HYDROXYMETHYL-TETRAHYDROFURAN-3,4-DIOL, (2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynyl-5-(hydroxymethyl)tetrahydrofuran-3,4-diol, NITD 008, orb1706909, SCHEMBL1736124, NKRAIOQPSBRMOV-NRMKKVEVSA-N, (2R,3R,4R,5R)-2-(4-Amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynyl-5-(hydroxymethyl)tetrahydrofuran-3,4-diol, BDBM50513993, MFCD27952796, AKOS025396098, EBC-611333, ND15347, (2R,3R,4R,5R)-2-{4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol, DA-56192, HY-12957, MS-24137, CS-0012827, G14327, 7-(2-C-Ethynyl-|_-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine, 7-(2-C-ETHYNYL-.BETA.-D-RIBOFURANOSYL)-7H-PYRROLO(2,3-D)PYRIMIDIN-4-AMINE, 7H-PYRROLO(2,3-D)PYRIMIDIN-4-AMINE, 7-(2-C-ETHYNYL-.BETA.-D-RIBOFURANOSYL)-
Theoretical properties:
molecular_formula: C13H14N4O4
molecular_weight: 290.27 g/mol
exact_mass: 290.10150494 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 3
heavy_atom_count: 21
topological_polar_surface_area: 127 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: NITD008 is an antiviral drug classified as an adenosine analog (a type of nucleoside analog). It was developed as a potential treatment for flavivirus infections and shows broad spectrum antiviral activity against many related viruses such as dengue virus, West Nile virus, yellow fever virus, Powassan virus, hepatitis C virus, Kyasanur Forest disease virus, Omsk hemorrhagic fever virus, and Zika virus. However, NITD008 proved too toxic in pre-clinical animal testing to be suitable for human trials, but it continues to be used in research to find improved treatments for emerging viral diseases.
Compound: tert-Butyl peroxybenzoate
SMILES: O=C(OOC(C)(C)C)c1ccccc1
InChIKey: GJBRNHKUVLOCEB-UHFFFAOYSA-N
Synonyms: tert-Butyl peroxybenzoate, 614-45-9, tert-Butyl perbenzoate, Chaloxyd tbpb, Perbutyl Z, Esperox 10, t-Butyl perbenzoate, Trigonox C, Benzoyl tert-butyl peroxide, Terc.butylperbenzoan, Peroxybenzoic acid, tert-butyl ester, Benzenecarboperoxoic acid, 1,1-dimethylethyl ester, Perbenzoate de butyle tertiaire, Perbenzoic acid, tert-butyl ester, PEROXYBENZOIC ACID, T-BUTYL ESTER, DTXSID9024699, NSC-674, terc.Butylester kyseliny peroxybenzoove, 54E39145KT, DTXCID904699, RefChem:188216, peroxybenzoic acid t-butyl ester, 210-382-2, tert-butyl benzenecarboperoxoate, tert-Butyl peroxy benzoate, t-Butyl peroxybenzoate, benzenecarboperoxoic acid tert-butyl ester, tert-butylperoxybenzoate, t-Butyl peroxy benzoate, terc.Butylperbenzoan [Czech], CAS-614-45-9, CCRIS 6217, HSDB 2891, NSC 674, EINECS 210-382-2, BRN 1342734, Perbenzoate de butyle tertiaire [French], AI3-06625, UNII-54E39145KT, t-butylperbenzoate, terc.Butylester kyseliny peroxybenzoove [Czech], tert-butoxy benzoate, t-butyl per benzoate, t-butyl-peroxybenzoate, tert-butyl-perbenzoate, tert.butyl perbenzoate, tert. butyl perbenzoate, t-butyl benzoyl peroxide, tert-butyl benzoperoxoate, tertiary butyl perbenzoate, tert-butyl peroxy-benzoate, EC 210-382-2, SCHEMBL22820, WLN: 1X1&1&OOVR, NSC674, CHEMBL1328092, tert-Butyl peroxybenzoate (TBPB), BUTYL PEROXYBENZOATE, TERT-, AAA61445, Tox21_202287, Tox21_300070, MFCD00008802, SBB064105, AKOS015890015, NCGC00091791-01, NCGC00091791-02, NCGC00091791-03, NCGC00091791-04, NCGC00254006-01, NCGC00259836-01, AS-87585, NS00003416, Benzenecarboperoxoic acid,1-dimethylethyl ester, EN300-129025, Luperox(R) P, tert-Butyl peroxybenzoate, 98%, PEROXYBENZOIC ACID, T-BUTYL ESTER [HSDB], doi:10.14272/GJBRNHKUVLOCEB-UHFFFAOYSA-N.1, Q14469782, tert-Butyl peroxybenzoate, technical, >=95.0% (RT)
Theoretical properties:
molecular_formula: C11H14O3
molecular_weight: 194.23 g/mol
exact_mass: 194.094294304 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 14
topological_polar_surface_area: 35.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
odor: Mild aromatic odor
boiling_point: 234 °F at 760 mmHg (NTP, 1992)
melting_point: 46 °F (NTP, 1992)
density: 1.04 at 77 °F (NTP, 1992) - Denser than water; will sink
solubility: less than 1 mg/mL at 68 °F (NTP, 1992)
flash_point: 200 °F (NTP, 1992)
vapor_pressure: 0.33 mmHg at 122 °F (NTP, 1992)
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: tert-Butyl peroxybenzoate (TBPB) an organic compound with the formula C6H5CO3CMe3 (Me = CH3). It is the most widely produced perester; it is an ester of peroxybenzoic acid (C6H5CO3H).  It is often used as a radical initiator in polymerization reactions, such as the production of LDPE from ethylene, and for crosslinking, such as for unsaturated polyester resins.
Compound: STENBOLONE ACETATE
SMILES: O=C1C(=C[C@@]2([C@@H]3[C@H]([C@H]4[C@]([C@@H](OC(=O)C)CC4)(C)CC3)CC[C@H]2C1)C)C
InChIKey: FYTLCZSXKONUTF-OIELIUQCSA-N
Synonyms: STENBOLONE ACETATE, 1242-56-4, 36HF75V9XI, DTXSID40924751, RefChem:185541, DTXCID101527884, 17-acetoxy-2-methyl-5 alpha-androst-1-en-3-one, NSC-34418, NSC-65890, Stenbolone acetate [USAN], Stenbolone acetate (USAN), 17beta-Hydroxy-2-methyl-5alpha-androst-1-en-3-one acetate, Androst-1-en-3-one, 17-(acetyloxy)-2-methyl-, (5alpha,17beta)-, [(5S,8R,9S,10S,13S,14S,17S)-2,10,13-trimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate, UNII-36HF75V9XI, SCHEMBL636807, STENBOLONE ACETATE [MI], CHEMBL2107251, STENBOLONE ACETATE [MART.], AKOS040754090, RS 2106, D05925, S 3760, Q27256561, 2-Methyl-3-oxo-5alpha-androst-1-en-17beta-yl acetate, ANDROST-1-EN-3-ONE, 17-(ACETYLOXY)-2-METHYL-, (5.ALPHA.,17.BETA.)
Theoretical properties:
molecular_formula: C22H32O3
molecular_weight: 344.5 g/mol
exact_mass: 344.23514488 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 25
topological_polar_surface_area: 43.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: STENBOLONE ACETATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Stenbolone acetate (USANTooltip United States Adopted Name) (brand name Stenobolone, Anatrofin; former developmental code names RS-2106, S-3760), also known as 2-methyl-4,5α-dihydro-δ1-testosterone 17β-acetate (2-methyl-δ1-DHT 17β-acetate) or as 2-methyl-5α-androst-1-en-17β-ol-3-one 17β-acetate, is a synthetic, injected anabolic–androgenic steroid (AAS) and derivative of dihydrotestosterone (DHT) which has been marketed in Spain. 
It is the C17β acetate ester of stenbolone, which is structurally related to 1-testosterone (Δ1-DHT; dihydroboldenone) and to drostanolone (2α-methyl-DHT).
SMILES: O=C(O[C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@H](C/C(=N/N=C\5/[C@@H](C[C@@]6([C@@H]7[C@H]([C@H]8[C@]([C@@H](OC(=O)CCCCC)CC8)(C)CC7)CC[C@H]6C5)C)C)/[C@@H](C4)C)CC3)C)CC2)CC1)C)CCCCC
InChIKey: AOAFJVPZPNBTQX-LIEYLWJKSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: 2-Methylglutaronitrile
SMILES: N#CC(CCC#N)C
InChIKey: FPPLREPCQJZDAQ-UHFFFAOYSA-N
Synonyms: 2-Methylglutaronitrile, 4553-62-2, 2-METHYLPENTANEDINITRILE, Methylglutaronitrile, Diacrylonitrile, 1,3-Dicyanobutane, Methyl glutaronitrile, 2,4-Dicyanobutane, Pentanedinitrile, 2-methyl-, Glutaronitrile, 2-methyl-, 2-Methyl-1,5-valerodinitrile, 1,5-Valerodinitrile, 2-methyl-, Glutanonitrile, alpha-methyl-, EJX3MSL725, DTXSID4025612, DTXCID805612, MGN cpd, alpha-Methylglutaronitrile, RefChem:910105, alpha-Methylglutarodinitrile, DTXSID5029344, 224-923-5, MFCD00001875, .alpha.-Methylglutaronitrile, .alpha.-Methylglutarodinitrile, 28906-50-5, CAS-4553-62-2, Methylpentanedinitrile, CCRIS 4673, HSDB 6502, Pentanedinitrile, methyl-, EINECS 224-923-5, UNII-EJX3MSL725, BRN 1741955, alpha-Methylglutarsaeuredinitril [German], alpha-Methylglutarsaeuredinitril, UNII-26WY9442J4, 2-methyglutaronitrile, Glutaronitrile, methyl-, 2-Methyl glutarodinitrile, 2-Methyl pentanedinitrile, 2-methyl-Pentanedinitrile, EC 224-923-5, SCHEMBL59271, 4-02-00-01990 (Beilstein Handbook Reference), MLS002415741, 2-Methylglutaronitrile, 99%, SCHEMBL1399887, SCHEMBL6032148, CHEMBL1414319, CHEBI:229318, HMS3039E08, Tox21_201788, Tox21_303174, AKOS015912527, 2-METHYLPENTANEDINITRILE [HSDB], 26WY9442J4, GLUTANONITRILE, .ALPHA.-METHYL-, NCGC00091229-01, NCGC00091229-02, NCGC00257011-01, NCGC00259337-01, LS-13131, SMR001370907, CS-0135421, M0331, NS00007212, E78105, Q25385993, MGN
Theoretical properties:
molecular_formula: C6H8N2
molecular_weight: 108.14 g/mol
exact_mass: 108.068748264 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 8
topological_polar_surface_area: 47.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Liquid at ambient temperatures.
color: Liquid at ambient temperatures.
boiling_point: 257 to 266 °F at 10 mmHg (NTP, 1992)
density: 0.95 at 68 °F (NTP, 1992) - Less dense than water; will float
solubility: 10 to 50 mg/mL at 70.7 °F (NTP, 1992)
flash_point: 259 °F (NTP, 1992)
vapor_pressure: 0.0051 [mmHg]
Descriptions:
pubchem: 2-methyl-Pentanedinitrile is a nitrile.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2-Methylglutaronitrile is the organic compound with the formula NCCH2CH2CH(CH3)CN. This dinitrile is obtained in the large-scale synthesis of adiponitrile. It is a colorless liquid with an unpleasant odor.  It is the starting compound for the vitamin nicotinamide and for the diester dimethyl-2-methylglutarate and the ester amide methyl 5-(dimethylamino)-2-methyl-5-oxopentanoate, which are promoted as green solvents. 2-Methylglutaronitrile is chiral but is mainly encountered as the racemate. It is also used to make Dytek A.
Compound: Testosterone formate
SMILES: O=C1C=C2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@@H](OC=O)CC4)(C)CC3)CC2)(C)CC1
InChIKey: LMUMOFOWZKACOU-RABCQHRBSA-N
Synonyms: Testosterone formate, 3129-42-8, RefChem:188329, 4-androstene-3-one-17 beta-carboxylic acid, Testosterone 17-formate, [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] formate, SCHEMBL3362706, DTXSID80953328, 3-Oxoandrost-4-en-17beta-yl formate, Androst-4-en-3-one, 17-(formyloxy)-, (17beta)-, (17ss)-17-(Formyloxy)androst-4-en-3-one; Androst-4-en-17ss-ol-3-one formate;
Theoretical properties:
molecular_formula: C20H28O3
molecular_weight: 316.4 g/mol
exact_mass: 316.20384475 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 23
topological_polar_surface_area: 43.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Testosterone formate, also known as testosterone carboxylate or testosterone methanoate, as well as androst-4-en-17β-ol-3-one 17β-formate, is a synthetic, steroidal androgen and an androgen ester – specifically, the C17β formate ester of testosterone – which was first synthesized in the 1930s and was never marketed.
SMILES: O=C(O)CN(C(=O)CCCCCCC/C=C\CCCCCCCC)C
InChIKey: DIOYAVUHUXAUPX-KHPPLWFESA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 2-NITROBENZOIC ACID
SMILES: O=[N+]([O-])c1c(C(=O)O)cccc1
InChIKey: SLAMLWHELXOEJZ-UHFFFAOYSA-N
Synonyms: 2-NITROBENZOIC ACID, 552-16-9, o-Nitrobenzoic acid, Benzoic acid, 2-nitro-, ortho-nitrobenzoic acid, CCRIS 2334, NSC 9576, EINECS 209-004-9, DTXSID5025738, AI3-08821, S6S4653K7Z, NSC-9576, UNII-S6S4653K7Z, NITROBENZOIC ACID, 2-, CCRIS-2334, DTXCID005738, CHEBI:25620, oNitrobenzoic acid, oCarboxynitrobenzene, Nitrobenzoicacid, o, orthonitrobenzoic acid, Benzoic acid, onitro, Benzoic acid, 2nitro, RefChem:88713, BENZOIC ACID,2-NITRO MFC7 H5 N1 O4, 209-004-9, InChI=1/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10, SLAMLWHELXOEJZ-UHFFFAOYSA-N, 2-nitrobenzoicacid, o-Carboxynitrobenzene, Benzoic acid, o-nitro-, MFCD00007137, 2-nitro-benzoic acid, 2-nitro benzoic acid, -nitrobenzoic acid, nitro benzoic acid, 6-nitro-benzoic acid, 2-Nitrobenzoic acid, 95%, Oprea1_474365, SCHEMBL78205, SCHEMBL220779, SCHEMBL246196, SCHEMBL436389, CHEMBL114719, orb1685669, SCHEMBL2722499, SCHEMBL7560618, SCHEMBL17461588, SCHEMBL29696138, 2-Nitrobenzoic acid - Technical, NSC9576, 2-Nitrobenzoic acid-ring-ul-14c, HY-Y0891, Tox21_201020, AC-652, EBC-03312, SBB058380, STL168882, AKOS000119255, CS-W020072, FN38281, NCGC00091364-01, NCGC00091364-02, NCGC00258573-01, AS-11055, CAS-552-16-9, FN172456, SY005662, DB-024127, N0155, NS00022362, ST50186531, EN300-18349, BENZOIC ACID,2-NITRO  MFC7 H5 N1 O4, D71183, 2-Nitrobenzoic acid, purum, >=97.0% (HPLC), 2-Nitrobenzoic acid, technical, >=85% (HPLC), AB-131/40245354, F079133, 2-Nitrobenzoic acid, Vetec(TM) reagent grade, 94%, Q19810380, Z57160141, 2-Nitrobenzoic acid, 95%, Contains 3- and 4-isomers, F3096-1719, 104810-18-6
Theoretical properties:
molecular_formula: C7H5NO4
molecular_weight: 167.12 g/mol
exact_mass: 167.02185764 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 12
topological_polar_surface_area: 83.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 297 to 298 °F (NTP, 1992)
density: 1.575 at 68 °F (NTP, 1992) - Denser than water; will sink
solubility: less than 1 mg/mL at 73 °F (NTP, 1992)
vapor_pressure: 0.0000714 [mmHg]
Descriptions:
pubchem: 2-nitrobenzoic acid is a nitrobenzoic acid carrying the nitro substituent at position 2. It is functionally related to a benzoic acid. It is a conjugate acid of a 2-nitrobenzoate.
chebi: A nitrobenzoic acid carrying the nitro substituent at position 2.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 3-Nitrobenzoic acid is an organic compound with the formula C6H4(NO2)CO2H. It is an aromatic compound and under standard conditions, it is an off-white solid. The two substituents are in a meta position with respect to each other, giving the alternative name of m-nitrobenzoic acid. This compound can be useful as it is a precursor to 3-aminobenzoic acid, which is used to prepare some dyes.
Compound: 6-methyl-pyridine-3,4-dicarboxylic acid
SMILES: O=C(O)c1c(C(=O)O)cc(C)nc1
InChIKey: PLGDEFMANPMBLB-UHFFFAOYSA-N
Synonyms: 6-methyl-pyridine-3,4-dicarboxylic acid, 3307-80-0, 6-methyl-3,4-pyridinedicarboxylic acid, SCHEMBL5782203, PLGDEFMANPMBLB-UHFFFAOYSA-N, DB-100629
Theoretical properties:
molecular_formula: C8H7NO4
molecular_weight: 181.15 g/mol
exact_mass: 181.03750770 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 13
topological_polar_surface_area: 87.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Felodipine is a medication of the calcium channel blocker type that is used to treat high blood pressure.
It was patented in 1978, and approved for medical use in 1988.
Compound: Testosterone Valerate
SMILES: O=C1C=C2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@@H](OC(=O)CCCC)CC4)(C)CC3)CC2)(C)CC1
InChIKey: UCNQPYVHDCHENM-CGRIZKAYSA-N
Synonyms: Testosterone Valerate, 3129-43-9, 7SF23403A0, DTXSID40185204, Testosterone, valerate, RefChem:1099601, DTXCID10107695, 221-514-3, Testosterone 17-Valerate, [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] pentanoate, Testosterone Pentanoate, Testosterone 17-Valerate (1mg/ml in Acetonitrile), EINECS 221-514-3, UNII-7SF23403A0, 17beta-Hydroxyandrost-4-en-3-one valerate, SCHEMBL14694319, TESTOSTERONE VALERATE [WHO-DD], 3-Oxoandrost-4-en-17beta-yl pentanoate, NS00029054, 4-ANDROSTENE-17-.BETA.-OL-3-ONE VALERATE, Testosterone 17-Valerate (1 mg/ml in Acetonitrile), Q27268787
Theoretical properties:
molecular_formula: C24H36O3
molecular_weight: 372.5 g/mol
exact_mass: 372.26644501 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 27
topological_polar_surface_area: 43.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Testosterone valerate, or testosterone pentanoate, also known as androst-4-en-17β-ol-3-one 17β-valerate, is a synthetic, steroidal androgen and an androgen ester – specifically, the C17β valerate ester of testosterone – which is used in veterinary medicine. It is administered via intramuscular injection and acts as a long-lasting prodrug of testosterone. The medication is available as a component of the veterinary drug Deposterona, which is marketed in Mexico and also contains testosterone acetate and testosterone undecanoate. Testosterone valerate is a short-to-medium duration ester of testosterone, with an elimination half-life of approximately twice that of the short-acting testosterone propionate.
Compound: 71101-89-8
SMILES: O=C(O)C1CCC(CCCC)CC1
InChIKey: BALGERHMIXFENA-UHFFFAOYSA-N
Synonyms: 71101-89-8, 4-Butylcyclohexanecarboxylic Acid (cis-and trans-mixture), RefChem:520636, 678-222-8, trans-4-Butylcyclohexanecarboxylic Acid, 38289-28-0, 4-butylcyclohexanecarboxylic acid, 4-butylcyclohexane-1-carboxylic acid, 4-butylcyclohexane carboxylic acid, MFCD00460757, trans-4-n-Butylcyclohexanecarboxylic acid, 4-n-Butylcyclohexanecarboxylic acid, Cyclohexanecarboxylic acid, 4-butyl-, trans-, MFCD00059560, trans-4-butylcyclohexane carboxylic acid, Bucyclic acid, trans, Bucyclic acid, cis-, 67589-83-7, trans-4-butylcyclohexane-1-carboxylic acid, Cyclohexanecarboxylic acid, 4-butyl-, cis-, Cis-4-butylcyclohexanecarboxylic acid, R2PQJ6SF7B, (1S,4R)-4-BUTYLCYCLOHEXANE-1-CARBOXYLIC ACID, C8XG78Y2T5, ZHKM-897, CDB-2725, Enamine_005334, Cyclohexanecarboxylic acid, 4-butyl-, Bucyclic acid, 4-BUTYLCYCLOHEXANECARBOXYLICACID, UNII-R2PQJ6SF7B, 4-BCCA, UNII-C8XG78Y2T5, Oprea1_862776, SCHEMBL1472144, SCHEMBL1507888, SCHEMBL4588788, SCHEMBL9037194, CHEMBL5496129, SCHEMBL10392569, GTPL11309, DTXSID50959211, BALGERHMIXFENA-AOOOYVTPSA-N, BALGERHMIXFENA-UHFFFAOYSA-N, HMS1409C10, ALBB-006014, STK503669, AKOS001051963, AKOS015915028, AB02363, cis-4-n-butylcyclohexanecarboxylic acid, s10738, cis-4- n-butylcyclohexanecarboxylic acid, AS-10798, BS-22323, PD134020, SY083598, SY107882, B2986, ST50946591, EN300-05857, S11585, Z56911948, F2191-0238, V8G
Theoretical properties:
molecular_formula: C11H20O2
molecular_weight: 184.27 g/mol
exact_mass: 184.146329876 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 13
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: The following is a partial list of minor planets, running from minor-planet number 71001 through 72000, inclusive. The primary data for this and other partial lists is based on JPL's "Small-Body Orbital Elements" and data available from the Minor Planet Center. Critical list information is also provided by the MPC, unless otherwise specified from Lowell Observatory. A detailed description of the table's columns and additional sources are given on the main page including a complete list of every page in this series, and a statistical break-up on the dynamical classification of minor planets.
Also see the summary list of all named bodies in numerical and alphabetical order, and the corresponding naming citations for the number range of this particular list. New namings may only be added to this list after official publication, as the preannouncement of names is condemned by the Working Group for Small Bodies Nomenclature of the International Astronomical Union.
Compound: Ciclotic acid
SMILES: O=C(O)[C@@]12C=C[C@@](C)(CC1)CC2
InChIKey: AMMPLVWPWSYRDR-MGCOHNPYSA-N
Synonyms: Ciclotic acid, 14233-92-2, 4-methylbicyclo[2.2.2]oct-2-ene-1-yl carboxylic acid, SCHEMBL9606, MH56Q8PEU9, AMMPLVWPWSYRDR-UHFFFAOYSA-N, DTXSID301336928, 1-methylbicyclo[2.2.2]oct-2-ene-4-carboxylic acid, 4-methylbicyclo[2.2.2]oct-2-ene-1-carboxylic acid, Bicyclo[2.2.2]oct-2-ene-1-carboxylic acid, 4-methyl-
Theoretical properties:
molecular_formula: C10H14O2
molecular_weight: 166.22 g/mol
exact_mass: 166.099379685 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 12
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Ciclotic acid, or cyclotic acid, systematic name 4-methylbicyclo[2.2.2]oct-2-ene-1-carboxylic acid, is a bicyclic carboxylic acid. The salts and esters of ciclotic acid are known as ciclotates (cyclotates). An example is nandrolone cyclotate, a long-acting ester prodrug of the anabolic-androgenic steroid nandrolone.
Compound: Testosterone butyrate
SMILES: O=C1C=C2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@@H](OC(=O)CCC)CC4)(C)CC3)CC2)(C)CC1
InChIKey: OMPTUWYLCDEFSJ-WAUHAFJUSA-N
Synonyms: Testosterone butyrate, 3410-54-6, Testosterone butanoate, Testosterone, butyrate, EINECS 222-296-2, UNII-9RD3X2793Y, TESTOSTERONE 17-BUTYRATE, 9RD3X2793Y, Androst-4-en-3-one, 17-(1-oxobutoxy)-, (17.beta.)-, RefChem:188326, ANDROST-4-EN-3-ONE, 17-(1-OXOBUTOXY)-, (17BETA)-, 222-296-2, 17beta-Hydroxyandrost-4-ene-3-one butyrate, SCHEMBL11226126, DTXSID40955646, 3-Oxoandrost-4-en-17beta-yl butanoate, NS00048847, Q27272965
Theoretical properties:
molecular_formula: C23H34O3
molecular_weight: 358.5 g/mol
exact_mass: 358.25079494 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 26
topological_polar_surface_area: 43.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Testosterone butyrate, or testosterone butanoate, also known as androst-4-en-17β-ol-3-one 17β-butanoate, is a synthetic, steroidal androgen and an androgen ester – specifically, the C17β butanoate ester of testosterone – which was first synthesized in the 1930s and was never marketed. Its ester side-chain length and duration of effect are intermediate between those of testosterone propionate and testosterone valerate.