JAZL/ChemGist-CHON huggingface dataset:
Compound: Spirendolol
SMILES: O=C1c2c(c(OCC(O)CNC(C)(C)C)ccc2)CC13CCCCC3
InChIKey: YLBMSIZZTJEEIO-UHFFFAOYSA-N
Synonyms: Spirendolol, 65429-87-0, Spirendololum, espirendolol, SUBSTANCE-32468, LI-32-468, S-32-468, 96789094BR, spirendalol, RefChem:184759, 4'-(3-tert-butylamino-2-hydroxypropoxy)spiro(cyclohexane-1,2'-indan)-1'one, Spirendolol [INN], 4-[3-(tert-butylamino)-2-hydroxypropoxy]spiro[3H-indene-2,1'-cyclohexane]-1-one, Li 32-468;S 32-468;Substance 32468, Spirendololum [INN-Latin], 4-(3-tert-Butylamino-2-hydroxypropoxy)spiro(cyclohexane-1,2-indan)-1-one, UNII-96789094BR, orb1706612, SCHEMBL7267192, CHEMBL1742454, DTXSID40867154, YLBMSIZZTJEEIO-UHFFFAOYSA-N, GDA84058, AKOS040742642, CS-6625, DA-58047, HY-101817, NS00126953, Q15633995, (+-)-4'-(3-(tert-Butylamino)-2-hydroxypropoxy)spiro(cyclohexane-1,2'-indan)-1'-one, 4'-(3-tert.-butylamino-2-hydroxypropoxy)-spiro(cyclohexane-1,2'-indan)-1'-one, 4'-[3-(tert-butylamino)-2-hydroxypropoxy]spiro[cyclohexane-1,2'-inden]-1'(3'H)-one, SPIRO(CYCLOHEXANE-1,2'-(2H)INDEN)-1'(3'H)-ONE, 4'-(3-((1,1-DIMETHYLETHYL)AMINO)-2-HYDROXYPROPOXY)-, Spiro(cyclohexane-1,2'-(2H)inden)-1'(3'H)-one, 4'-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-, (+-)-
Theoretical properties:
molecular_formula: C21H31NO3
molecular_weight: 345.5 g/mol
exact_mass: 345.23039385 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 25
topological_polar_surface_area: 58.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: SPIRENDOLOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Spirendolol is a beta adrenergic receptor antagonist.
Compound: TOLAMOLOL
SMILES: O=C(N)c1ccc(OCCNCC(O)COc2c(cccc2)C)cc1
InChIKey: SKQDKFOTIPJUSV-UHFFFAOYSA-N
Synonyms: TOLAMOLOL, 38103-61-6, Tolamololum, DTXSID4046230, F03W3WUW58, DTXCID2026230, UK-6558-01, totamidol, RefChem:933169, 4-(2-(2-hydroxy-3-o-tolyloxypropylamino)ethoxy)benzamide, 253-783-8, 4-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]ethoxy]benzamide, 4-(2-{[2-hydroxy-3-(2-methylphenoxy)propyl]amino}ethoxy)benzamide, NCGC00160559-01, p-(2-((2-Hydroxy-3-(o-tolyloxy)propyl)amino)ethoxy)benzamide, Benzamide, 4-(2-((2-hydroxy-3-(2-methylphenoxy)propyl)amino)ethoxy)-, Tolamololum [INN-Latin], UNII-F03W3WUW58, Tolamolol [USAN:INN:BAN], SKQDKFOTIPJUSV-UHFFFAOYSA-N, EINECS 253-783-8, UK-6558, TOLAMOLOL [INN], Tolamolol (USAN/INN), TOLAMOLOL [USAN], TOLAMOLOL [WHO-DD], SCHEMBL611643, CHEMBL418192, orb1819140, Tox21_111899, AKOS024343888, CAS-38103-61-6, NS00030335, D06176, SR-01000944903, SR-01000944903-1, BRD-A60498477-001-01-2, Q15633991
Theoretical properties:
molecular_formula: C19H24N2O4
molecular_weight: 344.4 g/mol
exact_mass: 344.17360725 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 10
heavy_atom_count: 25
topological_polar_surface_area: 93.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: TOLAMOLOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Tolamolol is a beta adrenergic receptor antagonist.
Compound: Toliprolol
SMILES: O(c1cc(ccc1)C)CC(O)CNC(C)C
InChIKey: NXQMNKUGGYNLBY-UHFFFAOYSA-N
Synonyms: Toliprolol, 2933-94-0, MHIP, 1-(Isopropylamino)-3-(m-tolyloxy)-2-propanol, Toliprololum, KO-592 FREE BASE, DCP58J201D, ICI-45763 FREE BASE, DTXSID50863061, RefChem:190293, DTXCID00811739, 220-905-6, Toliprolol [INN], Doberol, 1-(3-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol, 1-(3-methylphenoxy)-3-[(propan-2-yl)amino]propan-2-ol, 2-Propanol, 1-(isopropylamino)-3-(m-tolyloxy)-, Isopropylamino-1-m-tolyloxy-3-propan-2-ol, 2-Propanol, 1-((1-methylethyl)amino)-3-(3-methylphenoxy)-, 2-Propanol, 1-[(1-methylethyl)amino]-3-(3-methylphenoxy)-, Toliprololum [INN-Latin], EINECS 220-905-6, BRN 1874722, UNII-DCP58J201D, SR-01000945167, Isopropylamino-1-m-tolyloxy-3-propan-2-ol [German], TOLIPROLOL [MI], KO 592 (Salt/Mix), SCHEMBL79267, CHEMBL67096, orb1739986, ICI-45763 (Salt/Mix), SCHEMBL10774378, SCHEMBL11553173, SCHEMBL29388127, CHEBI:134918, WFA57441, KO 592 [AS HYDROCHLORIDE], AKOS008962502, ICI 45763 [AS HYDROCHLORIDE], NS00010648, EN300-147616, SR-01000945167-2, 1-(3'-methylphenoxy)-3-(iso-propylamino)-2-propanol, 1-(Isopropylamino)-3-(3-methylphenoxy)-2-propanol #, Q15633990, 1-(3'-methyl-phenoxy)-3-(iso-propylamino)-2-propanol, 1-(3-METHYLPHENOXY)-3-(ISOPROPYLAMINO)-2-PROPANOL, (+/-)-1-(ISOPROPYLAMINO)-3-(M-TOLYLOXY)-2-PROPANOL, 1-(3-METHYLPHENOXY)-2-HYDROXY-3-ISOPROPYLAMINOPROPANE, 1-((1-METHYLETHYL)AMINO)-3-(3-METHYLPHENOXY)-2-PROPANOL
Theoretical properties:
molecular_formula: C13H21NO2
molecular_weight: 223.31 g/mol
exact_mass: 223.157228913 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 16
topological_polar_surface_area: 41.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Toliprolol is an aromatic ether.
chembl: TOLIPROLOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Toliprolol is a beta adrenergic receptor antagonist.
Compound: Coclaurine
SMILES: O(c1c(O)cc2[C@@H](NCCc2c1)Cc3ccc(O)cc3)C
InChIKey: LVVKXRQZSRUVPY-HNNXBMFYSA-N
Synonyms: Coclaurine, 486-39-5, (S)-Coclaurine, (1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol, (1S)-1-(4-hydroxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol, DTXSID60197561, CW1576313Y, CHEBI:15950, 1-(p-Hydroxybenzyl)-6-methoxy-7-hydroxy-1,2,3,4-tetrahydroisoquinoline, 1,2,3,4-Tetrahydro-1-(p-hydroxybenzyl)-6-methoxy-7-isoquinolinol, (S)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-7-isoquinolinol, (1S)-1-((4-hydroxyphenyl)methyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol, (S)-1,2,3,4-Tetrahydro-1-((4-hydroxyphenyl)methyl)-6-methoxy-7-isoquinolinol, RefChem:918894, CHEBI:23347, DTXCID20120052, (1S)-7-hydroxy-1-(4-hydroxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolinium, (-)-Coclaurine, CHEMBL446211, Coclaurin, UNII-CW1576313Y, L-COCLAURINE, COCLAURINE [MI], orb1684685, SCHEMBL20683184, SCHEMBL29376261, GTPL13999, HY-N3610, BDBM50292463, AKOS032948470, FS-9925, DA-72308, CS-0023935, C06161, E80611, Q15633989, (1S)-1,2,3,4-TETRAHYDRO-1-((4-HYDROXYPHENYL)METHYL)-6-METHOXY-7-ISOQUINOLINOL
Theoretical properties:
molecular_formula: C17H19NO3
molecular_weight: 285.34 g/mol
exact_mass: 285.13649347 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 21
topological_polar_surface_area: 61.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: (S)-coclaurine is the (S)-enantiomer of coclaurine. It is a conjugate base of a (S)-coclaurinium. It is an enantiomer of a (R)-coclaurine.
chebi: The (<i>S</i>)-enantiomer of coclaurine.
chembl: L-COCLAURINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Coclaurine is a nicotinic acetylcholine receptor antagonist which has been isolated from a variety of plant sources including Nelumbo nucifera, Sarcopetalum harveyanum, Ocotea duckei, and others.  It belongs to the class of tetrahydroisoquinoline alkaloids.  Dimerization of coclaurine leads to the biscoclaurine alkaloids such as cepharanthine.
Compound: SCHEMBL22686812
SMILES: [N+]1([C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@@H]([N+]5(CCCC5)C)CC4)CC3)C)CC2)CCC1)C)(C)C
InChIKey: CNIZXZLUTPTWET-JTBCDZSXSA-N
Synonyms: SCHEMBL22686812
Theoretical properties:
molecular_formula: C26H48N2+2
molecular_weight: 388.7 g/mol
exact_mass: 388.381749540 g/mol
formal_charge: 2
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 1
heavy_atom_count: 28
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Ungeremine
SMILES: O1c2c(cc3c[n+]4CCc5c4c(c3c2)cc(O)c5)OC1
InChIKey: DFQOXFIPAAMFAU-UHFFFAOYSA-O
Synonyms: Ungeremine, 2121-12-2, 9EVC5B2RPS, Lycoranium, 1,2,3,3a,6,7,12b,12c-octadehydro-2-hydroxy-, 5,7-dioxa-12-azoniapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11,15(19),16-heptaen-17-ol, DTXSID50175439, 4,5-Dihydro-2-hydroxy-(1,3)dioxolo(4,5-j)pyrrolo(3,2,1-de)phenanthridinium, (1,3)Dioxolo(4,5-j)pyrrolo(3,2,1-de)phenanthridinium, 4,5-dihydro-2-hydroxy-, [1,3]Dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridinium, 4,5-dihydro-2-hydroxy-, 5,7-dioxa-12-azoniapentacyclo(10.6.1.02,10.04,8.015,19)nonadeca-1(18),2,4(8),9,11,15(19),16-heptaen-17-ol, RefChem:933810, DTXCID2097930, Lycobetaine, 72510-04-4, 2-hydroxy-4,5-dihydro[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridin-6-ium, 1,2,3,3a,6,7,12b,12c-Octadehydro-2-hydroxylycoranium, Ungerimine, LycobetaineUngeremine?, Ungeremine (Lycobetaine), UNII-9EVC5B2RPS, NCIMech_000324, orb573053, CHEMBL253553, orb1304659, SCHEMBL20741474, HY-N1971, XCA51004, CCG-35585, 4,5-Dihydro-2-hydroxy-(1,3)dioxolo(4,5-j)pyrrolo(3.2.1-de)phenanthridinium, AKOS037515332, NCI60_002978, DB-050243, CS-0018291, NS00094717, Q15633984, 2121-12-2 (Cl: 2121-16-6), 2-Hydroxy-4,5-dihydro-10H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridin-6-ium, 2-hydroxy-4H,5H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridin-6-ium, 17-hydroxy-5,7-dioxa-12|E?-azapentacyclo[10.6.1.0?,??.0?,?.0??,??]nonadeca-1(18),2,4(8),9,11,15(19),16-heptaen-12-ylium
Theoretical properties:
molecular_formula: C16H12NO3+
molecular_weight: 266.27 g/mol
exact_mass: 266.08171824 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 20
topological_polar_surface_area: 42.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A natural product found  particularly in <em>Pancratium maritimum</em> and <em>Nerine bowdenii</em>.
chembl: LYCOBETAINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Ungeremine is a betaine-type alkaloid isolated from Nerine bowdenii and related plants such as Pancratium maritimum.  Pharmacologically, it is of interest as an acetylcholinesterase inhibitor and accordingly as possibly relevant to Alzheimer's disease. It also has been investigated as a bactericide.
Compound: Azastene
SMILES: o1ncc2c1C(C3=CC[C@@H]4[C@@H]([C@]3(C2)C)CC[C@]5([C@H]4CC[C@@]5(O)C)C)(C)C
InChIKey: AXLOCHLTNQDFFS-BESJYZOMSA-N
Synonyms: Azastene, 13074-00-5, Win-17625, WIN 17625, 1XA84ITL1H, DTXSID801180403, Androsta-2,5-dieno(2,3-d)isoxazol-17-ol, 4,4,17-trimethyl-, (17beta)-, (17beta)-4,4,17-Trimethylandrosta-2,5-dieno(2,3-d)isoxazol-17-ol, (17beta)-4,4,17-Trimethylandrosta-2,5-dieno[2,3-d]isoxazol-17-ol, RefChem:905660, DTXCID801611747, (17 beta)-4,4,17-trimethylandrosta-2,5-diene(3,2-d)isoxazol-17-ol, 4,4,17-alpha-trimethylandrost-5-eno(2,3,-d)isoxazol-17-ol, Azasteno, Azastene [INN], Isoxazol, (1S,2R,13R,14S,17S,18S)-2,9,9,17,18-pentamethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-ol, Azastenum, 4,4,17-Trimethylandrosta-2,5-dieno(2,3-d)isoxazol-17beta-ol, Azastenum [INN-Latin], Azasteno [INN-Spanish], UNII-1XA84ITL1H, 4,4,17-Trimethylandrosta-2,5-dieno[2,3-d]isoxazol-17beta-ol, orb1738465, SCHEMBL2110561, CHEMBL2103987, 4,4,17-alpha-Trimethylandrost-5-eno(2,3-d)isoxazol-17-ol, 17beta-Hydroxy-4,4,17alpha-trimethylandrost-5-en-(2,3d)-isoxazole, Q15633983, 4,4,17-TRIMETHYLANDROSTA-2,5-DIENO(2,3-D)ISOXAZOL-17B-OL, (17beta)-4,4,17-Trimethylandrosta-2,5-diene(3,2-d)isoxazol-17-ol, ANDROSTA-2,5-DIENO(2,3-D)ISOXAZOL-17-OL, 4,4,17-TRIMETHYL-, (17.BETA.)-, (1S,3aS,3bR,10aR,10bS,12aS)-1,6,6,10a,12a-Pentamethyl-2,3,3a,3b,4,6,10,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[7,8]phenanthro[3,2-d][1,2]oxazol-1-ol
Theoretical properties:
molecular_formula: C23H33NO2
molecular_weight: 355.5 g/mol
exact_mass: 355.251129295 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 26
topological_polar_surface_area: 46.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: AZASTENE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Azastene (INN, USAN) (developmental code name WIN-17625) is a steroidogenesis inhibitor described as a contraceptive, luteolytic, and abortifacient which was never marketed. It acts as a competitive inhibitor of 3β-hydroxysteroid dehydrogenase (IC50 = 1 μM), and thereby inhibiting the formation of progesterone, corticosteroids, androgens, and estrogens. Due to inhibition of corticosteroid synthesis, azastene is immunosuppressive.
Compound: DTXSID50863208
SMILES: O=C1C=C2C(C3CCC4(C(C3C2)CCC4(O)C)C)(C)CC1
InChIKey: RQETXCPBBLHUIB-UHFFFAOYSA-N
Synonyms: DTXSID50863208, 3-Hydroxy-3,3a,5b-trimethyl-2,3,3a,4,5,5a,5b,6,7,10,10a,10b-dodecahydrocyclopenta[a]fluoren-8(1H)-one
Theoretical properties:
molecular_formula: C19H28O2
molecular_weight: 288.4 g/mol
exact_mass: 288.208930132 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:
SMILES: O=C1C=C2C(C3C(C4C(C=CC4)(C)CC3)CC2)(C)C(C1)C
InChIKey: GDONNNQFENTLQC-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C20H28O
molecular_weight: 284.4 g/mol
exact_mass: 284.214015512 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 21
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Epostane
SMILES: O1[C@]23[C@@]([C@@H]4[C@H]([C@H]5[C@]([C@](O)(C)CC5)(C)CC4)CC2)(CC(=C([C@@]13C)O)C#N)C
InChIKey: CETKWEWBSMKADK-GSXVSZIWSA-N
Synonyms: Epostane, 80471-63-2, Epostano, Epostanum, Win-32729, WIN 32,729, 4,5-epoxy-3,17-dihydroxy-4,17-dimethylandrost-2-ene-2-carbonitrile (4alpha,5alpha,17beta), 6375T36951, DTXSID001001267, RefChem:137322, DTXCID201527687, WIN 32729, (1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,6,15,16-tetramethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile, Epostanum [Latin], Epostano [Spanish], Epostane [USAN:INN:BAN], UNII-6375T36951, EPOSTANE [USAN], EPOSTANE [INN], EPOSTANE [MI], EPOSTANE [MART.], orb1740816, SCHEMBL8577627, CHEMBL2106218, CETKWEWBSMKADK-GSXVSZIWSA-N, EX-A15102, FE22749, 4alpha,5-Epoxy-3,17beta-dihydroxy-4,17-dimethyl-5alpha-androst-2-ene-2-carbonitrile, HY-105128, CS-0025078, Q15633977, 4,5-EPOXY-3,17-DIHYDROXY-4,17-DIMETHYLANDROST-2-ENE-2-CARBONITRI, (4a,5a,17b)-4,5-Epoxy-3,17-dihydroxy-4,17-dimethylandrost-2-ene-2-carbonitrile, ANDROST-2-ENE-2-CARBONITRILE, 4,5-EPOXY-3,17-DIHYDROXY-4,17-DIMETHYL-, (4.ALPHA.,5.APHA.,17.BETA.)-, Androst-2-ene-2-carbonitrile, 4,5-epoxy-3,17-dihydroxy-4,17-dimethyl-, (4alpha,5alpha,17beta)-
Theoretical properties:
molecular_formula: C22H31NO3
molecular_weight: 357.5 g/mol
exact_mass: 357.23039385 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 26
topological_polar_surface_area: 76.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: EPOSTANE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Epostane (INN, USAN, BAN) (developmental code name WIN-32729) is an inhibitor of 3β-hydroxysteroid dehydrogenase (3β-HSD) that was developed as a contraceptive, abortifacient, and oxytocic drug but was never marketed. By inhibiting 3β-HSD, epostane blocks the biosynthesis of progesterone from pregnenolone (and also the conversion of dehydroepiandrosterone to androstenedione), thereby functioning as an antiprogestogen and terminating pregnancy. The drug was trialed and in a study was found to be slightly more effective at inducing abortion relative to mifepristone.
Compound: 1,2,3,3a,4,5,8,9,9a,9b-Decahydro-6-ethyl-3-hydroxy-3a-methyl-7H-benz(e)inden-7-one
SMILES: O=C1C(=C2C(C3C(C(O)CC3)(C)CC2)CC1)CC
InChIKey: DOTDLCMVUVGSDP-UHFFFAOYSA-N
Synonyms: 1,2,3,3a,4,5,8,9,9a,9b-Decahydro-6-ethyl-3-hydroxy-3a-methyl-7H-benz(e)inden-7-one, 105359-51-1, 7H-Benz(e)inden-7-one, 1,2,3,3a,4,5,8,9,9a,9b-decahydro-6-ethyl-3-hydroxy-3a-methyl-, RefChem:311366, CHEMBL52120, DTXSID00909463, 6-Ethyl-3-hydroxy-3a-methyl-1,2,3,3a,4,5,8,9,9a,9b-decahydro-7H-cyclopenta[a]naphthalen-7-one
Theoretical properties:
molecular_formula: C16H24O2
molecular_weight: 248.36 g/mol
exact_mass: 248.177630004 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 18
topological_polar_surface_area: 37.3 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.
Compound: METOGEST
SMILES: O=C1C=C2[C@@H]([C@@H]3[C@H]([C@H]4[C@]([C@@H](O)C(C4)(C)C)(C)CC3)CC2)CC1
InChIKey: JYCITEUSLNKPHC-URNBORRASA-N
Synonyms: METOGEST, 52279-58-0, SC-14207, 17beta-Hydroxy-16,16-dimethylestr-4-en-3-one, BPY4IK3W14, (8R,9S,10R,13S,14S,17S)-17-hydroxy-13,16,16-trimethyl-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-one, Metogestum, Metogesto, Metogest [USAN:INN], Metogestum [INN-Latin], Metogesto [INN-Spanish], UNII-BPY4IK3W14, METOGEST [USAN], Metogest (USAN/INN), METOGEST [INN], 16,16-Dimethyl-17-beta-hydroxyestr-4-en-3-one, 17-beta-Hydroxy-16,16-dimethylestr-4-en-3-one, SCHEMBL121047, CHEMBL3989895, DTXSID00200306, D05009, Estr-4-en-3-one, 16,16-dimethyl-17-hydroxy-, (17-beta)-, Estr-4-en-3-one, 17-hydroxy, 16,16-dimethyl-, (17beta)-, ESTR-4-EN-3-ONE, 17-HYDROXY, 16,16-DIMETHYL-, (17.BETA.)-
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:
chembl: METOGEST is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Metogest (INN, USAN) (developmental code name SC-14207), also known as 16,16-dimethyl-19-nortestosterone, is a steroidal antiandrogen that was patented in 1975 and investigated as a treatment for acne but was never marketed.
Compound: Nordinone
SMILES: O=C1C=C2[C@]([C@H]3[C@H](O)CC=4C(C)(C)CCC4[C@@H]3CC2)(C)CC1
InChIKey: ALFAUJVLIRDQGD-MMTROXRISA-N
Synonyms: Nordinone, Nordinona, Nordinonum, 33122-60-0, 76FQ40X1XH, DTXSID70186784, (8R,9S,10R,11R)-11-hydroxy-10,17,17-trimethyl-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one, 17,17-dimethyl-18-norandrosta-4,13--dien-11 alpha-ol-3-one, (8R,9S,10R,11R)-11-hydroxy-10,17,17-trimethyl-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta(a)phenanthren-3-one, RefChem:905620, DTXCID10109275, (11alpha)-11-Hydroxy-17,17-dimethyl-18-norandrosta-4,13-dien-3-one, Nordinone [INN], Nordinonum [INN-Latin], Nordinona [INN-Spanish], UNII-76FQ40X1XH, CHEMBL2106797, SCHEMBL29385418, 11alpha-Hydroxy-17,17-dimethyl-18-nor-4,13-androstadien-3-on, 11alpha-Hydroxy-17,17-dimethyl-18-norandrosta-4,13-dien-3-one, NS00120124, Q15633972, 11alpha-Hydroxy-10,17,17-trimethylgona-4,13-dien-3-one, 11.ALPHA.-HYDROXY-17,17-DIMETHYL-18-NORANDROSTA-4,13-DIEN-3-ONE, 17,17-DIMETHYL-18-NORANDROSTA-4,13-DIEN-11 ALPHA-OL-3-ONE
Theoretical properties:
molecular_formula: C20H28O2
molecular_weight: 300.4 g/mol
exact_mass: 300.208930132 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:
chembl: NORDINONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Nordinone (INN), also known as 11α-hydroxy-17,17-dimethyl-18-norandrosta-4,13-dien-3-one, is a naturally occurring steroid with antiandrogen properties isolated as a metabolite from the fungus Monocillium nordinii.
Compound: 16b-Ethyl-19-nortestosterone
SMILES: O=C1C=C2C(C3C(C4C(C(O)C(C4)CC)(C)CC3)CC2)CC1
InChIKey: FCKLFGKATYPJPG-UHFFFAOYSA-N
Synonyms: 16b-Ethyl-19-nortestosterone
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: 1
heavy_atom_count: 22
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: PENMESTEROL
SMILES: O(C1=CC2=CC[C@H]3[C@H]4[C@]([C@](O)(C)CC4)(C)CC[C@@H]3[C@@]2(C)CC1)C5CCCC5
InChIKey: ZUBDXGHKAAMAAA-RFXJPFPRSA-N
Synonyms: PENMESTEROL, 67-81-2, Penmesterol [INN:DCF], RP 12222, D5F29U03HM, Pandrocine, Penmestrol, RP-12222, Penmesterolo, Penmesterolum, Penmesterolo [DCIT], Penmesterolum [INN-Latin], UNII-D5F29U03HM, 17alpha-Methyltestosterone 3-cyclopentyl enol ether, EINECS 200-670-6, PENMESTEROL [INN], SCHEMBL547668, CHEMBL2104849, CHEBI:135567, ZUBDXGHKAAMAAA-RFXJPFPRSA-N, DTXSID301018944, 3-(Cyclopentyloxy)-17alpha-methylandrosta-3,5-dien-17beta-ol, (10R,13S,17S)-3-Cyclopentyloxy-10,13,17-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta(a)phenanthren-17-ol, (8R,9S,10R,13S,14S,17S)-3-cyclopentyloxy-10,13,17-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol, NS00041188, 17.alpha.-methyltestosterone 3-cyclopentyl enol ether, Q15633969, 3-(Cyclopentyloxy)-17-methyl-androsta-3,5-dien-17beta-ol, 17.ALPHA.-METHYLTESTOSTERONE 3-CYCLOPENTYL ENOL ETHER [MI], 3-(CYCLOPENTYLOXY)-17-METHYL-ANDROSTA-3,5-DIEN-17.BETA.-OL
Theoretical properties:
molecular_formula: C25H38O2
molecular_weight: 370.6 g/mol
exact_mass: 370.287180451 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 27
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Penmesterol is an androstanoid.
chembl: PENMESTEROL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Penmesterol (INNTooltip International Nonproprietary Name) (brand names Pandrocine, Testopan; former developmental code name RP-12222), or penmestrol, also known as 17α-methyltestosterone 3-cyclopentyl enol ether, is a synthetic, orally active anabolic-androgenic steroid (AAS) that was developed in the early 1960s. It is the 3-cyclopentyl enol ether of methyltestosterone.
SMILES: O=C1CC2C(C3C(C4C(C(O)(CCC)CC4)(C)CC3)CC2)(C)C(C1)C
InChIKey: IMFNBOMNWHWKQD-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C23H38O2
molecular_weight: 346.5 g/mol
exact_mass: 346.287180451 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 25
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: KCA60735
SMILES: O=C1C=C2C(C3C(C4C(C(O)(CCC)CC4)(C)CC3)CC2)(C)CC1
InChIKey: LZSOOHLAZHOTHJ-UHFFFAOYSA-N
Synonyms: KCA60735, AKOS024341843, 17-hydroxy-10,13-dimethyl-17-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one, 17-BETA-HYDROXY-17-ALPHA-(PROP-1-YL)-ANDROST-4-EN-3-ONE
Theoretical properties:
molecular_formula: C22H34O2
molecular_weight: 330.5 g/mol
exact_mass: 330.255880323 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 24
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions: