JAZL/ChemGist-CHON huggingface dataset:
Compound: 2H-1,3-Diazepine
SMILES: N1=CC=CC=NC1
InChIKey: MSRJJSCOWHWGGX-UHFFFAOYSA-N
Synonyms: 2H-1,3-Diazepine, 1,3-Diazepine, 291-88-3, 6QTW7BV2KK, SCHEMBL221884, SCHEMBL18204126, DTXSID80620447, Q4545679
Theoretical properties:
molecular_formula: C5H6N2
molecular_weight: 94.11 g/mol
exact_mass: 94.053098200 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 7
topological_polar_surface_area: 24.7 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: Oxazoline
SMILES: O1C=NCC1
InChIKey: IMSODMZESSGVBE-UHFFFAOYSA-N
Synonyms: Oxazoline, 4,5-Dihydrooxazole, 504-77-8, EINECS 208-000-4, UNII-31TB4J57Y5, 31TB4J57Y5, DTXSID9052139, 30969-75-6, oxazolines, RefChem:168869, DTXCID4030708, CHEBI:38327, 4,5-dihydro-1,3-oxazole, 2-Oxazoline, 27341-52-2, oxazole, 4,5-dihydro-, SCHEMBL5623, SCHEMBL10235, SCHEMBL184723, SCHEMBL234675, SCHEMBL237220, SCHEMBL237221, SCHEMBL429206, SCHEMBL477804, SCHEMBL2150936, SCHEMBL2151400, SCHEMBL2796248, SCHEMBL5082146, SCHEMBL9902443, SCHEMBL17100817, AKOS015911453, DB-266598, NS00043422, F18129, Q413567
Theoretical properties:
molecular_formula: C3H5NO
molecular_weight: 71.08 g/mol
exact_mass: 71.037113783 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 5
topological_polar_surface_area: 21.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Oxazoline is a five-membered heterocyclic organic compound with the formula C3H5NO. It is the parent of a family of compounds called oxazolines (emphasis on plural), which contain non-hydrogenic substituents on carbon and/or nitrogen. Oxazolines are the unsaturated analogues of oxazolidines, and they are isomeric with isoxazolines, where the N and O are directly bonded.  Two isomers of oxazoline are known, depending on the location of the double bond.
Oxazoline itself has no applications however oxazolines have been widely investigated for potential applications.  These applications include use as ligands in asymmetric catalysis, as protecting groups for carboxylic acids and increasingly as monomers for the production of polymers.
Compound: Fencamine
SMILES: O=c1n(c(=O)c2n(C)c(nc2n1C)NCCN(C(Cc3ccccc3)C)C)C
InChIKey: PDTADBTVZXKSJM-UHFFFAOYSA-N
Synonyms: Fencamine, Phencamine, 28947-50-4, ST-374, 3AO7AC8C6K, 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-8-((2-(methyl(1-methyl-2-phenylethyl)amino)ethyl)amino)-, 3,7-Dihydro-1,3,7-trimethyl-8-((2-(methyl(1-methyl-2-phenylethyl)amino)ethyl)amino)-1H-purine-2,6-dione, DTXSID10276158, 3,7-Dihydro-1,3,7-trimethyl-8-[[2-[methyl(1-methyl-2-phenylethyl)amino]ethyl]amino]-1H-purine-2,6-dione, RefChem:140112, DTXCID30227501, 111-757-2, 8-(2-(N-methyl-beta-phenyl-alpha-methylethylamine)ethylamine)-1,3,7-trimethyl-2,6-dioxopurine, Fencamine [MI], Fencamine, (+/-)-, UNII-3AO7AC8C6K, 1,3,7-trimethyl-8-[2-[methyl(1-phenylpropan-2-yl)amino]ethylamino]purine-2,6-dione, SCHEMBL49426, C20H28N6O2, FF23246, DB-225900, Q5442972, 8-[[2-[Methyl(?-methylphenet hyl)amino]ethyl]amino]caffeine, 1,3,7-trimethyl-8-[2-[methyl-(1-methyl-2-phenyl-ethyl)amino]ethylamino]purine-2,6-dione, 1,3,7-Trimethyl-8-({2-[methyl(1-phenyl-2-propanyl)amino]ethyl}amino)-3,7-dihydro-1H-purine-2,6-dione, 1,3,7-trimethyl-8-({2-[methyl(1-phenylpropan-2-yl)amino]ethyl}amino)-3,7-dihydro-1H-purine-2,6-dione, 3,7-Dihydro-1,3,7-trimethyl-8-[[2-[methyl(1-methyl-2-phenylethyl)amino]e thyl]amino]-1H-purine-2,6-dione
Theoretical properties:
molecular_formula: C20H28N6O2
molecular_weight: 384.5 g/mol
exact_mass: 384.22737416 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 7
heavy_atom_count: 28
topological_polar_surface_area: 73.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Fencamine (Altimina, Sicoclor), also known as methamphetaminoethylcaffeine, is a psychostimulant drug of the amphetamine class. It is closely related to fenethylline. It is a prodrug of amphetamine and/or methamphetamine. The drug also contains a caffeine moiety in its chemical structure.
SMILES: N(C(c1ccccc1)(C/C=C/c2ccccc2)CC)(CC3CC3)C
InChIKey: VCZSWYIFCKGTJI-JLHYYAGUSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: IGMESINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: Metabutoxycaine
SMILES: O=C(OCCN(CC)CC)c1c(OCCCC)c(N)ccc1
InChIKey: LJQWYEFHNLTPBZ-UHFFFAOYSA-N
Synonyms: Metabutoxycaine, 3624-87-1, AMV9L2WT8K, DTXSID40189787, 2'-Diethylaminoethyl 3-amino-2-butoxybenzoate hydrochloride, 2-Butoxy-3-aminobenzoic acid beta-diethylaminoethyl ester hydrochloride, RefChem:156747, DTXCID00112278, 2-(diethylamino)ethyl 3-amino-2-butoxybenzoate, Ethanol, 2-diethylamino-, 3-amino-2-butoxybenzoate, UNII-AMV9L2WT8K, 3-Amino-2-butoxybenzoic acid 2-diethylaminoethyl ester, 2'-Diethylaminoethyl 3-amino-2-butoxybenzoate, beta-Diethylaminoethyl 2-butoxy-3-aminobenzoate, 2-Butoxy-3-aminobenzoic acid beta-diethylaminoethyl ester, BENZOIC ACID, 3-AMINO-2-BUTOXY-, 2-(DIETHYLAMINO)ETHYL ESTER, METABUTOXYCAINE [MI], SCHEMBL25778, orb1942946, CHEMBL2110975, CHEBI:135313, LJQWYEFHNLTPBZ-UHFFFAOYSA-N, DA-75429, HY-105613, CS-0026326, Q6822370
Theoretical properties:
molecular_formula: C17H28N2O3
molecular_weight: 308.4 g/mol
exact_mass: 308.20999276 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 11
heavy_atom_count: 22
topological_polar_surface_area: 64.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Metabutoxycaine is a benzoate ester.
chembl: METABUTOXYCAINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Metabutoxycaine, marketed under the trade name Primacaine, is a local anesthetic. It is used in dentistry. It has the U.S. patent number 2,882,296.
Compound: Olprinone
SMILES: O=c1[nH]c(c(-c2cn3c(ncc3)cc2)cc1C#N)C
InChIKey: JPAWFIIYTJQOKW-UHFFFAOYSA-N
Synonyms: Olprinone, 106730-54-5, loprinone, 5-imidazo[1,2-a]pyridin-6-yl-6-methyl-2-oxo-1H-pyridine-3-carbonitrile, olprinona, 4Y8BMI9YGC, DTXSID1048461, olprinonum, 5-imidazo(1,2-a)pyridin-6-yl-6-methyl-2-oxo-1H-pyridine-3-carbonitrile, 1,2-dihydro-6-methyl-2-oxo-5-(imidazo(1,2-a)pyridin-6-yl)-3-pyridinecarbonitrile, 1,2-dihydro-6-methyl-2-oxo-5-(imidazo[1,2-a]pyridin-6-yl)-3-pyridinecarbonitrile, RefChem:168173, DTXCID7028435, Olprinone [INN], 5-(Imidazo[1,2-a]pyridin-6-yl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile, MFCD25541649, Olprinone (INN), 3-Pyridinecarbonitrile,1,2-dihydro-5-imidazo[1,2-a]pyridin-6-yl-6-methyl-2-oxo-, 5-{imidazo[1,2-a]pyridin-6-yl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile, LOPRINONE [MI], UNII-4Y8BMI9YGC, OLPRINONE [WHO-DD], SCHEMBL27661, orb1302152, CHEMBL1474900, CHEBI:135019, JPAWFIIYTJQOKW-UHFFFAOYSA-N, GLXC-07825, HMS5084B16, HY-14254A, s5539, 1,2-Dihydro-5-imidazo(1,2-alpha)pyridin-6-yl-6-methyl-2-oxonicotinonitrile, AKOS022179657, CCG-266964, CS-1190, SDCCGSBI-0633821.P001, 1,2-dihydro-5-(imidazo[1,2-a]pyridin-6-yl)-6-methyl-2-oxo-3-pyridinecarbonitrile, NCGC00162385-01, NCGC00162385-02, NCGC00162385-03, NCGC00162385-05, NCGC00162385-10, AC-35198, AS-73630, SY110549, DB-040705, 4606A, NS00126108, C71263, D08294, Q7088538, BRD-K20745393-001-01-4, BRD-K20745393-003-01-0, 1,2-dihydro-5-(imidazo[1,2-a]-pyridin-6-yl)-6-methyl-2-oxo-3-pyridinecarbonitrile, 1,2-DIHYDRO-5-IMIDAZO(1,2-.ALPHA.)PYRIDIN-6-YL-6-METHYL-2-OXONICOTINONITRILE, 1,2-Dihydro-5-imidazo(1,2-alpha)pyridin-6-yl-6-methyl-2-oxonicotinonitrile., 1,2-dihydro-6-methyl-2-oxo-5-(imidazo[1,2-a]pyridin-6-yl)-3-pyridine carbonitrile, 1,2-dihydro-6-methyl-5-(imidazo[1,2-a]pyridin-6-yl)-2-oxo-3-pyridinecarbonitrile
Theoretical properties:
molecular_formula: C14H10N4O
molecular_weight: 250.25 g/mol
exact_mass: 250.08546096 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 19
topological_polar_surface_area: 70.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Olprinone is a member of bipyridines.
chembl: OLPRINONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Olprinone (INN) is a cardiotonic agent. It has been marketed in Japan since 1996.
SMILES: OC1[C@@]2(C([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](O)CC8)(C)CC7)CC[C@H]6C5)C)C)/[C@@H](C4)C)CC3)C)CC2)CC1)C
InChIKey: BQDZMZRUXNFTQT-XWEBDJHFSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: SCHEMBL2110059
SMILES: O=C1C(O)=C2[C@]([C@@H]3[C@H]([C@H]4[C@](C(O)(C)CC4)(C)CC3)CC2)(C)C=C1
InChIKey: XMPHGFYWQPUCAG-UGHIWARZSA-N
Synonyms: SCHEMBL2110059, NS00121631, Q5377250
Theoretical properties:
molecular_formula: C20H28O3
molecular_weight: 316.4 g/mol
exact_mass: 316.20384475 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 23
topological_polar_surface_area: 57.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: HYDROXYSTENOZOLE
SMILES: O[C@@]1([C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(=Cc5[nH]ncc5C4)CC3)C)CC2)CC1)C)C
InChIKey: OIIHTRLQCQVVQC-OBQKJFGGSA-N
Synonyms: HYDROXYSTENOZOLE, 4-Dehydrostanozolol, Hydroxystenozole [INN], Hydroxystenozol, hidroxistenozol, 19120-01-5, UNII-5OW19U0553, 5697-57-4, NSC-43194, 5OW19U0553, NSC 43194, DTXSID70172642, 17alpha-Methyl-2'H-androsta-2,4-dieno[3,2-c]pyrazol-17beta-ol, Hydroxystenozolum, 17.BETA.-HYDROXY-17.ALPHA.-METHYLANDROST-4-ENO(3,2-C)PYRAZOLE, 2'H-ANDROSTA-2,4-DIENO(3,2-C)PYRAZOL-17.BETA.-OL, 17-METHYL-, idrossistenozolo, 17alpha-Methyl-2'H-androsta-2,4-dieno(3,2-c)pyrazol-17beta-ol, RefChem:147280, DTXCID9095133, 17beta-Hydroxy-17alpha-methylandrost-4-eno(3,2-c)pyrazole, 2'H-ANDROSTA-2,4-DIENO(3,2-C)PYRAZOL-17BETA-OL, 17-METHYL-, MLS002608514, (1S,2R,13R,14S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol, SCHEMBL2110254, CHEMBL2105010, CHEBI:79555, NSC43194, (1s,3as,3br,10ar,10bs,12as)-1,10a,12a-trimethyl-1,2,3,3a,3b,4,5,7,10,10a,10b,11,12,12a-tetradecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-ol, Q14035816
Theoretical properties:
molecular_formula: C21H30N2O
molecular_weight: 326.5 g/mol
exact_mass: 326.235813585 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 24
topological_polar_surface_area: 48.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Hydroxystenozole is a steroid. It derives from a hydride of an estrane.
chembl: HYDROXYSTENOZOLE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Hydroxystenozole (INNTooltip International Nonproprietary Name), also known as 17α-methylandrost-4-eno[3,2-c]pyrazol-17β-ol, is an orally active androgen/anabolic steroid (AAS) and a 17α-alkylated derivative of testosterone that was described in the literature in 1967 but was never marketed. It is closely related to stanozolol (17α-methyl-5α-androstano[3,2-c]pyrazol-17β-ol), differing from it only in hydrogenation (i.e., double bonds and their placement).
SMILES: OC1([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@](O)(C)CC8)(C)CC7)CC[C@H]6C5)C)C)/[C@@H](C4)C)CC3)C)CC2)CC1)C)C
InChIKey: POPWFGNRCCUJGU-MXMHSBBOSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: SCHEMBL930253
SMILES: O=C1C=C[C@@]2([C@@H]3[C@H]([C@@H]4[C@@]([C@@H](OC5(OC)CCCCC5)CC4)(C)CC3)CC[C@H]2C1)C
InChIKey: AGGYYWICUTUTCC-LHDINEAWSA-N
Synonyms: SCHEMBL930253
Theoretical properties:
molecular_formula: C26H40O3
molecular_weight: 400.6 g/mol
exact_mass: 400.29774513 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 29
topological_polar_surface_area: 35.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Mesabolone
SMILES: O=C1C=C[C@@]2([C@@H]3[C@H]([C@H]4[C@]([C@@H](OC5(OC)CCCCC5)CC4)(C)CC3)CC[C@H]2C1)C
InChIKey: AGGYYWICUTUTCC-NMTVEPIMSA-N
Synonyms: Mesabolone, Mesabolone [INN], 7483-09-2, mesabolona, Mesabolonum, NSC-73871, 4AH506J7QM, UNII-4AH506J7QM, DTXSID70225804, NSC 73871, 17beta-((1-Methoxycyclohexyl)oxy)-5alpha-androst-1-en-3-one, 17beta-[(1-Methoxycyclohexyl)oxy]-5alpha-androst-1-en-3-one, 17.BETA.-((1-METHOXYCYCLOHEXYL)OXY)-5.ALPHA.-ANDROST-1-EN-3-ONE, 17.beta.-[(1-Methoxycyclohexyl)oxy]-5.alpha.-androst-1-en-3-one, RefChem:156659, DTXCID60148295, (5S,8R,9S,10R,13S,14S,17S)-17-(1-methoxycyclohexyl)oxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one, SCHEMBL930251, CHEMBL2106864, NSC73871, NS00120067, Q6821107, 17beta-((1-Methoxycyclohexyl)oxy)-5alpha-androst-1-en-3-on, 5.alpha.-Androst-1-en-3-one, 17.beta.-[(1-methoxycyclohexyl)oxy]-
Theoretical properties:
molecular_formula: C26H40O3
molecular_weight: 400.6 g/mol
exact_mass: 400.29774513 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 29
topological_polar_surface_area: 35.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: MESABOLONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Mesabolone, also known as 1-testosterone 17β-methoxycyclopentyl ether, is a synthetic anabolic–androgenic steroid (AAS) that was never marketed. It is the 17β-(1-methoxycyclohexane) ether of 1-testosterone (dihydroboldenone).
Compound: Oxymesterone
SMILES: O=C1C(O)=C2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@](O)(C)CC4)(C)CC3)CC2)(C)CC1
InChIKey: RXXBBHGCAXVBES-XMUHMHRVSA-N
Synonyms: Oxymesterone, Anamidol, Oranabol, Theranabol, 145-12-0, Oxymestrone, Oximesterona, Ossimesterone, Oxymesteronum, 4R73K9MRMX, NSC-45048, DTXSID80878527, 17alpah-methyl-4, 17beta-dihydroxy-androst-4-ene-3-one, (1S,2R,10R,11S,14S,15S)-6,14-dihydroxy-2,14,15-trimethyltetracyclo(8.7.0.0^(2,7).0^(11,15))heptadec-6-en-5-one, (1S,2R,10R,11S,14S,15S)-6,14-dihydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one, RefChem:169053, DTXCID901016572, 205-646-9, Aranabol, 4-Hydroxy-17-methyltestosterone, (8R,9S,10R,13S,14S,17S)-4,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one, 4,17beta-Dihydroxy-17-methylandrost-4-en-3-one, 4,17beta-Dihydroxy-17alpha-methylandrost-4-en-3-one, 4,17.beta.-Dihydroxy-17-methylandrost-4-en-3-one, Oximesteronum, Balnimax, Testosterone, 4-hydroxy-17-methyl-, 4-Hydroxy-17.alpha.-methyltestosterone, Oranabol 10, Oxymesterone (1.0mg/ml in Acetonitrile), Ossimesterone [DCIT], UNII-4R73K9MRMX, Oxymesteronum [INN-Latin], Oximesterona [INN-Spanish], Oxymesterone [INN:BAN:DCF], EINECS 205-646-9, NSC 45048, OXYMESTERONE [MI], OXYMESTERONE [INN], OXYMESTERONE [MART.], OXYMESTERONE [WHO-DD], SCHEMBL141603, CHEMBL1908006, CHEBI:34903, 4-Hydroxy-17a-methyltestosterone, RXXBBHGCAXVBES-XMUHMHRVSA-N, NSC45048, 4-Hydroxy-17alpha-methyltestosterone, MSK011102-100A, Oxymesterone (1 mg/ml in Acetonitrile), NS00041509, 4,17b-Dihydroxy-17-methylandrost-4-en-3-one, 4,17b-dihydroxy-17-methyl-Androst-4-en-3-one, 4,17b-Dihydroxy-17a-methylandrost-4-en-3-one, Oxymesterone Solution in Acetonitrile, 100ug/mL, 17alpha-Methyl-4,17beta-dihydroxyandrost-4-en-3-one, Q10859626, (17b)- 4,17b-dihydroxy-17-methyl-Androst-4-en-3-one, 4,17.BETA.-DIHYDROXY-17-METHYLANDROST-4-EN-3-ONE., Androst-4-en-3-one,17-dihydroxy-17-methyl-, (17.beta.)-
Theoretical properties:
molecular_formula: C20H30O3
molecular_weight: 318.4 g/mol
exact_mass: 318.21949481 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 23
topological_polar_surface_area: 57.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Oranabol is a 3-hydroxy steroid. It has a role as an androgen.
chembl: OXYMESTERONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Oxymesterone (INNTooltip International Nonproprietary Name, BANTooltip British Approved Name) (brand names Anamidol, Balnimax, Oranabol, Sanaboral, Theranabol, Tubil), also known as methandrostenediolone, as well as 4-hydroxy-17α-methyltestosterone or 17α-methylandrost-4-en-4,17β-diol-3-one, is an orally active anabolic-androgenic steroid (AAS). It was known by 1960.
Compound: Stenbolone
SMILES: O=C1C(=C[C@@]2([C@@H]3[C@H]([C@H]4[C@]([C@@H](O)CC4)(C)CC3)CC[C@H]2C1)C)C
InChIKey: GYBGISLVORKLBN-YNZDMMAESA-N
Synonyms: Stenbolone, 5197-58-0, Stenbolonum, 17beta-Hydroxy-2-methyl-5alpha-androst-1-en-3-one, 3Q6FKA848S, DTXSID70199935, RefChem:185540, DTXCID30122426, estenbolona, Stenbolone [INN], Deacetylanatrofin, 17beta-Hydroxy-2-methyl-5alpha-androst-1-en-3-on, (5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-2,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one, Estembolona, 5.alpha.-Androst-1-en-3-one, 17.beta.-hydroxy-2-methyl-, Stenbolone (1.0mg/ml in Acetonitrile), Stenbolonum [INN-Latin], Estembolona [INN-Spanish], UNII-3Q6FKA848S, NSC 34418, NSC 65890, STENBOLONE [MI], STENBOLONE [MART.], SCHEMBL145680, CHEBI:34980, NSC34418, NSC65890, LMST02020044, MSK8048-100A, Stenbolone (1 mg/ml in Acetonitrile), CS-4516, HY-16971, NS00067975, Stenbolone Solution in Acetonitrile, 100ug/mL, Q7607492, Androst-1-en-3-one, 17-hydroxy-2-methyl-, (5alpha,17beta)-, 17.BETA.-HYDROXY-2-METHYL-5.ALPHA.-ANDROST-1-EN-3-ONE
Theoretical properties:
molecular_formula: C20H30O2
molecular_weight: 302.5 g/mol
exact_mass: 302.224580195 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 22
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Stenbolone is a 3-hydroxy steroid. It has a role as an androgen.
wikipedia: Stenbolone is an anabolic–androgenic steroid (AAS) of the dihydrotestosterone (DHT) group which was never marketed. A C17β ester prodrug of stenbolone, stenbolone acetate, is used as an AAS for depot intramuscular injection under the brand names Anatrofin and Stenobolone.
Compound: BOLENOL
SMILES: O[C@@]1([C@@]2([C@H]([C@H]3[C@@H]([C@@H]4C(CCCC4)=CC3)CC2)CC1)C)CC
InChIKey: VGXLQFPZGUQVQW-XGXHKTLJSA-N
Synonyms: BOLENOL, 16915-78-9, Bolenolo, Bolenolum, Bolenolo [DCIT], Bolenol [USAN:INN], Bolenolum [INN-Latin], 19-Nor-17alpha-pregn-5-en-17-ol, Bolenol (USAN), UNII-1BBD3123X6, 1BBD3123X6, BOLENOL [INN], BOLENOL [USAN], EINECS 240-965-7, NSC 261704, NSC-261704, Bolenolum (INN-Latin), 19-Norpregn-5-en-17-ol, (17alpha)-, 19-Nor-17.alpha.-pregn-5-en-17-ol, 19-Norpregn-5-en-17-ol, (17.alpha.)-, RefChem:120886, 240-965-7, (8R,9S,10R,13S,14S,17S)-17-ethyl-13-methyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol, (8R,9S,10R,13S,14S,17R)-17-Ethyl-13-methyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol, (17?)?-?19-?Norpregn-?5-?en-?17-?ol (Bolenol), (17a)-19-Norpregn-5-en-17-ol, (1S,3aS,3bR,9aR,9bS,11aS)-1-ethyl-11a-methyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-ol, SCHEMBL636531, CHEMBL2104166, VGXLQFPZGUQVQW-XGXHKTLJSA-N, DTXSID501028765, AKOS022181310, D03146, Q4939173
Theoretical properties:
molecular_formula: C20H32O
molecular_weight: 288.5 g/mol
exact_mass: 288.245315640 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 21
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: BOLENOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Bolenol (INNTooltip International Nonproprietary Name, USANTooltip United States Adopted Name), also known as 17α-ethyl-19-norandrost-5-en-17β-ol (ethylnorandrostenol), is a synthetic, orally active anabolic-androgenic steroid (AAS) and a 17α-alkylated derivative of 19-nortestosterone (nandrolone) that was never marketed. It was described in the literature in 1969.
For the synthesis of Bolenol consult the Cingestol page.
Compound: PROPETANDROL
SMILES: O=C(O[C@@H]1C=C2[C@@H]([C@@H]3[C@H]([C@H]4[C@]([C@](O)(CC)CC4)(C)CC3)CC2)CC1)CC
InChIKey: ODOMHABFTBNARE-JSDYAUHVSA-N
Synonyms: PROPETANDROL, 3638-82-2, Propetandrol [INN:DCF], SC-7294, K0H1J6311W, UNII-K0H1J6311W, PROPETANDROL [INN], [(3S,8R,9S,10R,13S,14S,17S)-17-ethyl-17-hydroxy-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate, SCHEMBL2109734, CHEMBL2105236, DTXSID40189909, Q7250251, 17-Hydroxy-17alpha-19-norpregn-4-en-3beta-yl propanoate, 19-Nor-17alpha-pregn-4-ene-3beta,17-diol 3-propionate, 19-NOR-17.ALPHA.-PREGN-4-ENE-3.BETA.,17-DIOL 3-PROPIONATE
Theoretical properties:
molecular_formula: C23H36O3
molecular_weight: 360.5 g/mol
exact_mass: 360.26644501 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 26
topological_polar_surface_area: 46.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: PROPETANDROL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Propetandrol (INNTooltip International Nonproprietary Name) (brand name Solevar; former developmental code name SC-7294), or propethandrol, also known as 17α-ethyl-19-nortestosterone 3β-propionate or 17α-ethyl-19-nor-4-androstenediol 3β-propionate, as well as 17α-ethylestr-4-en-3β,17β-diol 3β-propionate, is a synthetic and orally active anabolic–androgenic steroid (AAS) and progestogen and a 17α-alkylated derivative of 19-nortestosterone. It is an androgen ester – specifically, the 3β-propionate ester of norethandrolone (17α-ethyl-19-nortestosterone).
Compound: SCHEMBL87655
SMILES: O[C@@H](C#CC#CC[C@H](O)[C@@H](O)CCCCCCC)C=C
InChIKey: RDIMTXDFGHNINN-IKGGRYGDSA-N
Synonyms: SCHEMBL87655, Q6635340
Theoretical properties:
molecular_formula: C17H26O3
molecular_weight: 278.4 g/mol
exact_mass: 278.18819469 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 10
heavy_atom_count: 20
topological_polar_surface_area: 60.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions: