JAZL/ChemGist-CHON huggingface dataset:
Compound: Fenoxazoline
SMILES: O(c1c(cccc1)C(C)C)CC2=NCCN2
InChIKey: GFYSWQDCHLWRMQ-UHFFFAOYSA-N
Synonyms: Fenoxazoline, 4846-91-7, Fenossazolina, Fenoxazolina, Fenoxazolinum, 97JJW1W1R3, DTXSID30197533, 2-{[2-(propan-2-yl)phenoxy]methyl}-4,5-dihydro-1H-imidazole, 2-((2-(propan-2-yl)phenoxy)methyl)-4,5-dihydro-1H-imidazole, RefChem:140182, DTXCID90120024, R01AA12, 225-437-6, 2-[(2-propan-2-ylphenoxy)methyl]-4,5-dihydro-1H-imidazole, Fenoxazoline [INN], MFCD00868130, 2-((2-Isopropylphenoxy)methyl)-4,5-dihydro-1H-imidazole, Fenoxazoline (INN), Fenossazolina [DCIT], Fenoxazolinum [INN-Latin], 1H-Imidazole, 4,5-dihydro-2-[[2-(1-methylethyl)phenoxy]methyl]-, Fenoxazolina [INN-Spanish], 2-[(2-isopropylphenoxy)methyl]-4,5-dihydro-1H-imidazole, UNII-97JJW1W1R3, Fenoxazolin, EINECS 225-437-6, FENOXAZOLINE [MI], 2-(2-ISOPROPYLPHENOXYMETHYL)-2-IMIDAZOLINE, CHEMBL14012, FENOXAZOLINE [WHO-DD], SCHEMBL193061, orb3028937, CHEBI:134903, GFYSWQDCHLWRMQ-UHFFFAOYSA-N, BDBM50473145, FD7204, MSK161985, AKOS022217739, DB13736, AS-49303, DB-014811, HY-128045, NS00031803, D07372, Q5443567
Theoretical properties:
molecular_formula: C13H18N2O
molecular_weight: 218.29 g/mol
exact_mass: 218.141913202 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 16
topological_polar_surface_area: 33.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Fenoxazoline is an alkylbenzene.
chembl: FENOXAZOLINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Fenoxazoline (trade name Aturgyl in Brazil) is a nasal decongestant.
Fenmetozole has the precise same formula, albeit instead of an ortho-isopropyl group, 3',4'-dich was chosen instead.
SMILES: O=C(O)CCC/C=C\C[C@H]1[C@@H](O)C[C@H]([C@@H]1CCC(=O)CCCCCCC)O
InChIKey: TVHAZVBUYQMHBC-SNHXEXRGSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: UNOPROSTONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: Befunolol
SMILES: O=C(c1oc2c(OCC(O)CNC(C)C)cccc2c1)C
InChIKey: ZPQPDBIHYCBNIG-UHFFFAOYSA-N
Synonyms: Befunolol, 39552-01-7, Befunololum, 7-(2-Hydroxy-3-(isopropylamino)propoxy)-2-benzofuranyl methyl ketone, 418546MT3A, 2-Acetyl-7-(2-hyroxy-3-isopropylaminopropoxy)benzofuran, 1-(7-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)-2-benzofuranyl)ethanone, 1-[7-[2-Hydroxy-3-[(1-methylethyl)amino]propoxy]-2-benzofuranyl]ethanone, 1-(7-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)-2-benzofuranyl)ethanone hydrochloride, 2-acetyl-7-(2-hydroxy-3-isopropylamino)propoxybenzofuran, befunololo, RefChem:116875, S01ED06, Befunolol [INN], ()-Befunolol, Befunolol (INN), (+/-)-Befunolol, ( inverted exclamation markA)-Befunolol, 2-acetyl-7-(2-hydroxy-3-isopropylaminopropoxy)benzofuran, 1-[7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1-benzofuran-2-yl]ethanone, Befunololum [INN-Latin], BRN 3620832, UNII-418546MT3A, 1-[7-[2-Hydroxy-3-[(1-methylethyl)amino]propoxy]-2-benzofuranyl]ethanone; (+/-)-Befunolol; 2-Acetyl-7-(2-hydroxy-3-isopropylaminopropoxy)benzofuran; Befunolol;  (+/-)-Befunolol;, (??)-Befunolol, BEFUNOLOL [MI], GlyTouCan:G39324HH, Ethanone, 1-(7-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-2-benzofuranyl)-, BEFUNOLOL [WHO-DD], SCHEMBL78720, CHEMBL153984, orb1707765, SCHEMBL29569990, DTXSID80865957, CHEBI:135212, G39324HH, MFCD00864594, 1-[7-[2-hydroxy-3-[(1-methylethyl)-amino]propoxy]-2-benzofuranyl]ethanone, AKOS040740969, KETONE, 7-(2-HYDROXY-3-(ISOPROPYLAMINO)PROPOXY)-2-BENZOFURANYL METHYL, CS-6588, DB09013, 1-(7-{2-Hydroxy-3-[(propan-2-yl)amino]propoxy}-1-benzofuran-2-yl)ethan-1-one, NCGC00522022-01, DB-345646, HY-101752, NS00009059, D07496, Q4880388, 1-[7-[2-hydroxy-3-(isopropylamino)propoxy]benzofuran-2-yl]ethanone
Theoretical properties:
molecular_formula: C16H21NO4
molecular_weight: 291.34 g/mol
exact_mass: 291.14705815 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 7
heavy_atom_count: 21
topological_polar_surface_area: 71.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Befunolol is a member of benzofurans.
chembl: BEFUNOLOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Befunolol (INN) is a beta blocker with intrinsic sympathomimetic activity used in the management of open-angle glaucoma. It also acts as a β adrenoreceptor partial agonist. Befunolol was introduced in Japan in 1983 by Kakenyaku Kako Co. under the trade name Bentos.
Compound: Dapiprazole
SMILES: n1nc(CCN2CCN(c3c(cccc3)C)CC2)n4c1CCCC4
InChIKey: RFWZESUMWJKKRN-UHFFFAOYSA-N
Synonyms: Dapiprazole, 72822-12-9, Dapiprazol, dapiprazolum, 5RNZ8GJO7K, 5,6,7,8-Tetrahydro-3-(2-(4-(o-tolyl)-1-piperazinyl)ethyl)-s-triazolo(4,3-a)pyridine, CHEBI:51066, DTXSID90223140, 1-(2-methylphenyl)-4-(2-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)piperazine, 1,2,4-Triazolo(4,3-a)pyridine, 5,6,7,8-tetrahydro-3-(2-(4-(2-methylphenyl)-1-piperazinyl)ethyl)-, dapiprazolo, 1-(2-methylphenyl)-4-(2-(5H,6H,7H,8H-(1,2,4)triazolo(4,3-a)pyridin-3-yl)ethyl)piperazine, RefChem:57621, DTXCID90145631, S01EX02, Dapiprazole [INN], Glamidolo, Reversil, Remydrial, Dapiprazole (INN), 3-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine, Dapiprazol [German], Dapirazolum, Dapirazol, 3-(2-(4-(o-Tolyl)piperazin-1-yl)ethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine, Dapirazol [INN-Spanish], Dapirazolum [INN-Latin], 3-{2-[4-(2-methylphenyl)piperazin-1-yl]ethyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine, UNII-5RNZ8GJO7K, 72822-12-9 (free base), DAPIPRAZOLE [MI], DAPIPRAZOLE [VANDF], DAPIPRAZOLE [WHO-DD], SCHEMBL152543, GTPL7155, orb1705094, CHEMBL1201216, SCHEMBL29389682, HY-A0142, EBC-26592, AKOS024463973, DB00298, NCGC00262927-03, DB-055682, CS-0017462, NS00009661, D07775, EN300-18563892, L000681, Q901963, BRD-K33133047-001-01-8, 5,6,7,8-TETRAHYDRO-3-(2-(4-O-TOLYL-1-PIPERAZINYL)ETHYL))-S-TRIAZOLO(4,3-A)PYRIDINE
Theoretical properties:
molecular_formula: C19H27N5
molecular_weight: 325.5 g/mol
exact_mass: 325.22664588 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 24
topological_polar_surface_area: 37.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: Soluble
Descriptions:
pubchem: Dapiprazole is a member of pyridines, a N-alkylpiperazine and a N-arylpiperazine. It has a role as an antipsychotic agent, an alpha-adrenergic antagonist, a miotic and an ophthalmology drug.
chembl: DAPIPRAZOLE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Dapiprazole (brand name Rev-Eyes) is an alpha-1 blocker. It is used to reverse mydriasis after eye examination.
SMILES: O=C/C=C/CCCCCC
InChIKey: BSAIUMLZVGUGKX-BQYQJAHWSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A monounsaturated fatty aldehyde that is (2<i>E</i>)-non-2-ene which is carrying an oxo group at position 1.
chembl: 2-NONENAL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: SCHEMBL1369581
SMILES: Oc1cc2c(C[C@@H]3CCCCC[C@]2([C@@H]3N)C)cc1
InChIKey: VTMVHDZWSFQSQP-APHBMKBZSA-N
Synonyms: SCHEMBL1369581, NCGC00274273-01
Theoretical properties:
molecular_formula: C16H23NO
molecular_weight: 245.36 g/mol
exact_mass: 245.177964357 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 18
topological_polar_surface_area: 46.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: (7<i>S</i>,8<i>S</i>)-7-Amino-8-methyl-5,6,7,8-tetrahydronaphthalen-2-ol in which the hydrogen at position 8 and one of the hydrogens at position 6 are substituted by each end of a tetramethylene bridge. A synthetic opioid analgesic, it has mixed opiod agonist and antagonist properties. Although it is used for pain management, it can produce opioid withdrawal syndrome in patients already dependent on other opioids, and its clinical application is limited by side effects such as dizziness.
SMILES: O=C(OCC)C1=C(NC(C)=C(C1c2c(cccc2)/C=C/C(=O)OC(C)(C)C)C(=O)OCC)C
InChIKey: GKQPCPXONLDCMU-CCEZHUSRSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: LACIDIPINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
Compound: N-((2S,3S)-3-(3-Cyanophenyl)-4-(4-ethoxyphenyl)butan-2-yl)-2-methyl-2-((5-methylpyridin-2-yl)oxy)propanamide
SMILES: O=C(N[C@H]([C@H](c1cc(C#N)ccc1)Cc2ccc(OCC)cc2)C)C(Oc3ncc(C)cc3)(C)C
InChIKey: JWBGLSNXGRDLKH-HFZDXXHNSA-N
Synonyms: N-((2S,3S)-3-(3-Cyanophenyl)-4-(4-ethoxyphenyl)butan-2-yl)-2-methyl-2-((5-methylpyridin-2-yl)oxy)propanamide, SCHEMBL14691563, Q6593964
Theoretical properties:
molecular_formula: C29H33N3O3
molecular_weight: 471.6 g/mol
exact_mass: 471.25219192 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 10
heavy_atom_count: 35
topological_polar_surface_area: 84.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: POPOP
SMILES: o1c(ncc1-c2ccccc2)-c3ccc(-c4oc(-c5ccccc5)cn4)cc3
InChIKey: MASVCBBIUQRUKL-UHFFFAOYSA-N
Synonyms: POPOP, 1806-34-4, 1,4-Bis(5-phenyl-2-oxazolyl)benzene, Oxazole, 2,2'-(1,4-phenylene)bis[5-phenyl-, p-Bis(5-phenyloxazol-2-yl)benzene, 2,2'-p-Phenylenebis(5-phenyloxazole), Oxazole, 2,2'-p-phenylenebis(5-phenyl-, MDI740G2Q0, Oxazole, 2,2'-(1,4-phenylene)bis(5-phenyl-, DTXSID7061984, CHEBI:52236, 1,4-bis-2-(5-phenyloxazolyl)-benzene, RefChem:906958, DTXCID1035733, 1,4-Bis(5-phenyloxazol-2-yl)benzene, 1,4-Di(5-phenyl-2-oxazolyl)benzene, 1,4-Bis(5-phenyl-1,3-oxazol-2-yl)benzene, NSC24859, MFCD00005309, NSC-24859, 2,2'-(1,4-phenylene)bis(5-phenyl-1,3-oxazole), EINECS 217-304-6, 1,4-bis-2(5-phenyloxazoyl)benzene, NSC 24859, NCIStruc1_001243, NCIStruc2_001142, UNII-MDI740G2Q0, SCHEMBL75219, 5-phenyl-2-[4-(5-phenyloxazol-2-yl)phenyl]oxazole, orb2939427, CHEMBL1533636, ALBB-036664, NCI24859, CCG-37033, NCGC00013313, SBB080734, STK830350, Oxazole,2'-p-phenylenebis[5-phenyl-, AKOS001483318, FB46979, HY-W159917, NCGC00013313-02, NCGC00096430-01, AS-65406, NCI60_001983, 1,4-BIS(PHENYL-2-OXAZOLYL)BENZENE, DB-407230, Oxazole,2'-(1,4-phenylene)bis[5-phenyl-, B0509, CS-0217331, EU-0000145, NS00025942, D95270, DI(PHENYL-5-OXAZOLYL-2)-1,4-BENZENE, EN300-7369807, F033714, Q414326, 2,2'-(1,4-PHENYLENE)BIS(5-PHENYLOXAZOLE), 5,5'-diphenyl-2,2'-(p-phenylene)di-1,3-oxazole, 5-phenyl-2-[4-(5-phenyl(1,3-oxazol-2-yl))phenyl]-1,3-oxazole, 5-Phenyl-2-[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]-1,3-oxazole #, 1,4-Bis(5-phenyl-2-oxazolyl)benzene, suitable for scintillation, 98%, 1,4-Bis(5-phenyl-2-oxazolyl)benzene, BioReagent, suitable for scintillation
Theoretical properties:
molecular_formula: C24H16N2O2
molecular_weight: 364.4 g/mol
exact_mass: 364.121177757 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 28
topological_polar_surface_area: 52.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: POPOP is a member of 1,3-oxazoles. It has a role as a fluorochrome.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: POPOP or 1,4-bis(5-phenyloxazol-2-yl) benzene is a scintillator.  It is used as a wavelength shifter (also called a "secondary scintillator"), which means that it converts shorter wavelength light to longer wavelength light.  Its output spectrum peaks at 410 nm, which is violet.  POPOP is used in both solid and liquid organic scintillators.
Compound: Ziziphin
SMILES: O=C(O[C@H]1[C@@H](O[C@@H](C)[C@@H]([C@H]1OC(=O)C)O)O[C@@]2([C@H]3[C@]4(O[C@H](C2)C=C(C)C)OC[C@]5([C@@H]3CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(CC[C@@H](C7(C)C)O[C@@H]8OC[C@H](O[C@@H]9O[C@H]([C@H](O)[C@H]([C@H]9O)O)C)[C@@H]([C@H]8O)O)C)C)C4)C)C
InChIKey: SPFBVQWRJFUDBB-FYBFSNJASA-N
Synonyms: Ziziphin, 73667-51-3, ((2S,3R,4R,5S,6S)-3-acetyloxy-2-(((1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-7-((2S,3R,4R,5S)-3,4-dihydroxy-5-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo(18.2.1.01,14.02,11.05,10.015,20)tricosan-16-yl)oxy)-5-hydroxy-6-methyloxan-4-yl) acetate, (2S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-((2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl)oxy-2-methoxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid, [(2S,3R,4R,5S,6S)-3-acetyloxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-7-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] acetate, RefChem:196169, DTXCID001334228, DTXSID00905122, C08991, SCHEMBL350002, CHEBI:10120, Q2363204
Theoretical properties:
molecular_formula: C51H80O18
molecular_weight: 981.2 g/mol
exact_mass: 980.53446570 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 18
rotatable_bond_count: 11
heavy_atom_count: 69
topological_polar_surface_area: 248 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Ziziphin is a triterpenoid saponin.
wikipedia: Ziziphin, a triterpene glycoside which exhibits taste-modifying properties, has been isolated from the leaves of Ziziphus jujuba (Rhamnaceae).
Among ziziphin's known homologues found in this plant, it is the most anti-sweet. However, its anti-sweet activity is less effective than gymnemic acid 1, another anti-sweet compound glycoside isolated from the leaves of Gymnema sylvestre (Asclepiadaceae).
Ziziphin reduces perceived sweetness of most of the carbohydrates (e.g. glucose, fructose), bulk sweeteners, intense sweeteners (natural: steviol glycoside – artificial: sodium saccharin and aspartame) and sweet amino acids (e.g. glycine). However, it has no effect on the perception of the other tastes, bitterness, sourness and saltiness.
SMILES: O=C(OC)/C=C/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C(=O)O)/C)/C)\C)/C
InChIKey: RAFGELQLHMBRHD-SLEZCNMESA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A carotenoic acid that is the 6'-monomethyl ester of 9'-<i>cis</i>-6,6'-diapocarotene-6,6'-dioic acid.
chembl: BIXIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Androsta-1,4,6-triene-3,17-dione
SMILES: O=C1C=C2C=C[C@H]3[C@H]4[C@](C(=O)CC4)(C)CC[C@@H]3[C@@]2(C)C=C1
InChIKey: DKVSUQWCZQBWCP-QAGGRKNESA-N
Synonyms: Androsta-1,4,6-triene-3,17-dione, 633-35-2, 1,4,6-Androstatriene-3,17-dione, 1,4,6-Etioallochan-dione, A146-T317D, 217A6T1V8N, CHEBI:131190, DTXSID60862328, 1,4,6-androstrien-3,17-dione, RefChem:112626, DTXCID601011735, (8R,9S,10R,13S,14S)-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione, ATD, CHEMBL2311178, 1,4,6-Andorstatriene-3,17-dione, Androsta-1,4,6-triene-3,17-dione (1.0mg/mL in MeOH), UNII-217A6T1V8N, SCHEMBL132874, 1,4,6 ETIOALLOCHOLAN-DIONE, BDBM50421878, AKOS030240786, FA17906, DB-369803, HY-136092, CS-0119570, NS00121035, Q4545687, Androsta-1,4,6-triene-3,17-dione (1 mg/mL in MeOH)
Theoretical properties:
molecular_formula: C19H22O2
molecular_weight: 282.4 g/mol
exact_mass: 282.161979940 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 21
topological_polar_surface_area: 34.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Androsta-1,4,6-triene-3,17-dione is an androstanoid that is androsta-1,4,6-triene substituted by oxo groups at positions 3 and 17. It has a role as an EC 1.14.14.14 (aromatase) inhibitor and a human xenobiotic metabolite. It is a 17-oxo steroid, an androstanoid and a 3-oxo-Delta(1),Delta(4)-steroid.
chebi: An androstanoid that is androsta-1,4,6-triene substituted by oxo groups at positions 3 and 17.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 1,4,6-Androstatriene-3,17-dione (ATD) is a potent irreversible aromatase inhibitor that inhibits estrogen biosynthesis by permanently binding and inactivating aromatase in adipose and peripheral tissue.  It is used to control estrogen synthesis.
ATD was present in some over-the-counter bodybuilding supplements until 2009, as well as Topical ATD solutions that work transdermally.  The product was developed and commercialized in the dietary supplement market place by industry journeyman Bruce Kneller, who holds a United States Patent for use of the compound and related compounds (#7,939,517) and Gaspari Nutrition. ATD has many names in sports supplements including: 1,4,6 etiollochan-dione, 3, 17-keto-etiochol-triene, androst-1,4,6-triene-3,17-dione and many others. These all refer to CAS# 633-35-2.
ATD may cause a positive test for the anabolic steroid Boldenone, of which it is a possible metabolite and production contaminant. ATD is also prohibited in amateur and professional sports which forbids aromatase inhibitors.
A related agent is exemestane (Aromasin).
Compound: Ensaculin
SMILES: O=c1oc2c(cc(OCCCN3CCN(c4c(OC)cccc4)CC3)c(c2)OC)c(c1C)C
InChIKey: FQELZLMTAPJJOL-UHFFFAOYSA-N
Synonyms: Ensaculin, 155773-59-4, Ensaculina, Ensaculine, 869PGR00AT, 7-Methoxy-6-(3-(4-(2-methoxyphenyl)piperazin-1-yl)propoxy)3,4-dimethyl-2H-1-benzopyran-2-one, ensaculinum, RefChem:914369, 7-Methoxy-6-(3-(4-(2-methoxyphenyl)-1-piperazinyl)propoxy)-3,4-dimethyl-2H-1-benzopyran-2-one, Ensaculin [INN], Ensaculin (free base), 7-methoxy-6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-3,4-dimethylchromen-2-one, 7-Methoxy-6-(3-(4-(o-methoxyphenyl)-1-piperazinyl)propoxy)-3,4-dimethylcoumarin, CHEMBL1940735, 7-Methoxy-6-(3-(4-(o-methoxyphenyl)-1-piperazinyl)propoxy)-3,4-dimethylcoumarin., UNII-869PGR00AT, SCHEMBL677971, orb1745210, CHEMBL1963107, SCHEMBL29722503, DTXSID10870034, BDBM50362874, HY-19225A, DA-70357, TS-09475, CS-0890382, NS00121396, Q5379899, 7-Methoxy-6-{3-[4-(2-methoxyphenyl)-1-piperazinyl]propoxy}-3,4-dimethyl-2H-chromen-2-one, 7-Methoxy-6-{3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy}-3,4-dimethyl-2H-1-benzopyran-2-one
Theoretical properties:
molecular_formula: C26H32N2O5
molecular_weight: 452.5 g/mol
exact_mass: 452.23112213 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 8
heavy_atom_count: 33
topological_polar_surface_area: 60.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ENSACULIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Ensaculin (KA-672) is a drug from the coumarin family, which has been researched as a potential treatment for dementia. It acts on a number of receptor systems, being both a weak NMDA antagonist and a 5HT1A agonist. Animal studies have shown promising nootropic effects, although efficacy in humans has yet to be proven. It was well tolerated in human trials, with the main side effect being orthostatic hypotension (low blood pressure upon standing).
Compound: CIRAMADOL
SMILES: Oc1cc(ccc1)[C@H](N(C)C)[C@@H]2[C@H](O)CCCC2
InChIKey: UVTLONZTPXCUPU-ZNMIVQPWSA-N
Synonyms: CIRAMADOL, 63269-31-8, Ciramadolum, Wy-15705, Wy-15,705, 9NQ109OW0G, DTXSID601018412, RefChem:918674, DTXCID701476554, 3-[(R)-dimethylamino-[(1R,2R)-2-hydroxycyclohexyl]methyl]phenol, Ciramadol [USAN:INN], Ciramadolum [INN-Latin], UNII-9NQ109OW0G, Phenol, 3-((R)-(dimethylamino)((1R,2R)-2-hydroxycyclohexyl)methyl)-, Phenol, 3-[(R)-(dimethylamino)[(1R,2R)-2-hydroxycyclohexyl]methyl]-, WY 15705, CIRAMADOL [INN], CIRAMADOL [MI], Ciramadol (USAN/INN), CIRAMADOL [USAN], CIRAMADOL [MART.], SCHEMBL26731, orb1744338, CHEMBL2104132, CHEBI:135016, (-)-(1R,2R)-2-((R)-alpha-(Dimethylamino)-m-hydroxybenzyl)cyclohexanol, DA-62340, HY-136653, CS-0132849, NS00125834, D03523, Q5121335, 1-cis-2-(alpha-dimethylamino-m-hydroxybenzyl)cyclohexanol.HCl, 3-{(R)-(Dimethylamino)[(1R,2R)-2-hydroxycyclohexyl]methyl}phenol, (-)-(1R,2R)-2-((R)-.ALPHA.-(DIMETHYLAMINO)-M-HYDROXYBENZYL)CYCLOHEXANOL, Phenol, 3-((dimethylamino)(2-hydroxycyclohexyl)methyl)-, (1R-(1alpha(R*),2alpha))-(-)-, PHENOL, 3-((DIMETHYLAMINO)(2-HYDROXYCYCLOHEXYL)METHYL)-, (1R-(1.ALPHA.(R*),2.ALPHA.))-(-)-
Theoretical properties:
molecular_formula: C15H23NO2
molecular_weight: 249.35 g/mol
exact_mass: 249.172878976 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 18
topological_polar_surface_area: 43.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Ciramadol is a member of cyclohexanols.
chembl: CIRAMADOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Ciramadol (WY-15,705) is an opioid analgesic that was developed in the late 1970s and is related to phencyclidine, tramadol, tapentadol and venlafaxine. It is a mixed agonist-antagonist for the μ-opioid receptor with relatively low abuse potential and a ceiling on respiratory depression which makes it a relatively safe drug. It has a slightly higher potency and effectiveness as an analgesic than codeine, but is weaker than morphine.  Other side effects include sedation and nausea but these are generally less severe than with other similar drugs.
Compound: methyl 33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,7,9,13,37-heptahydroxy-17-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate
SMILES: O=C1OC(C(C=CC=CC=CC=CC=CC=CC=CC(O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@@H]2O)N)C)CC3OC(CC(CC(CC(CC(CC(CC(C1)O)=O)O)O)O)O)(O)CC(O)C3C(=O)OC)C)C(CCC(O)CC(=O)c4ccc(NC)cc4)C
InChIKey: GVEVTKSEPQUIJA-AKZXFYOWSA-N
Synonyms: methyl 33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,7,9,13,37-heptahydroxy-17-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate, SpecPlus_000879, Spectrum2_001134, Spectrum3_000753, Spectrum4_001085, KBioGR_001470, DivK1c_006975, SPBio_001027, KBio1_001919, KBio3_001586, GVEVTKSEPQUIJA-AKZXFYOWSA-N, NCGC00178688-01, NS00121758
Theoretical properties:
molecular_formula: C60H88N2O19
molecular_weight: 1141.3 g/mol
exact_mass: 1140.59812858 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 12
hydrogen_bond_acceptor_count: 21
rotatable_bond_count: 12
heavy_atom_count: 81
topological_polar_surface_area: 355 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions: