JAZL/ChemGist-CHON huggingface dataset:
Compound: SCHEMBL12978652
SMILES: O=C(N1Cc2c(cc(OC)c(c2)OC)CC1)C(NCc3ccncc3)C(C)(C)C
InChIKey: COFVZFLCAOUMJT-UHFFFAOYSA-N
Synonyms: SCHEMBL12978652, HMS3746G07, 1-Butanone,1-(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)-3,3-dimethyl-2-(4-pyridinylmethyl)amino-,(2S)-
Theoretical properties:
molecular_formula: C23H31N3O3
molecular_weight: 397.5 g/mol
exact_mass: 397.23654186 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 7
heavy_atom_count: 29
topological_polar_surface_area: 63.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 792173-99-0
SMILES: O=C(Nc1c2ncccc2ncc1)Nc3cc4oc(C)nc4cc3
InChIKey: AKMNUCBQGHFICM-UHFFFAOYSA-N
Synonyms: 792173-99-0, SB-334867, 1-(2-methyl-1,3-benzoxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea, RefChem:181575, 110-450-0, 1-(2-methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea, SB-334867 free base, 249889-64-3, SB 334867, N-(2-methyl-6-benzoxazolyl)-N'-1,5-naphthyridin-4-yl-Urea, SB-334867 (free base), C17H13N5O2, MFCD06411602, SB334867A free base, N-(2-METHYL-6-BENZOXAZOLYL)-N'-1,5-NAPHTHYRIDIN-4-YL UREA, CHEMBL291536, SB-334867-A, SB334867, SB-334,867, AKMNUCBQGHFICM-UHFFFAOYSA-N, 792173-99-0 (free base), SB334867A, NCGC00025327-01, Tocris-1960, 1-(2-Methyl-benzooxazol-6-yl)-3-[1,5]naphthyridin-4-yl-urea, SCHEMBL496853, GTPL1703, orb1301040, SCHEMBL29424773, SCHEMBL29424927, CHEBI:92733, EX-A444, DTXSID901356447, GLXC-02592, HMS3268O14, HMS3412N20, HMS3676N20, HMS3742E11, HMS3886D17, BDBM50384416, EX-A444-1, HB2913, HY-10895A, s7585, AKOS005146031, CCG-267689, EX-8460, SB 334867A, SB-334867A, SB19535, NCGC00025327-07, AC-32752, AC-36422, BS162612, BS165496, DA-67451, DB-025472, SB-334867?, SB-334867, >=98% (HPLC), 7W-0044, SR-01000597554, Q7388911, SR-01000597554-1, BRD-K41567364-001-01-2, BRD-K41567364-001-04-6, 1-(2-methylbenzoxazol-6-yl)-3-(1,5)naphthyridin-4-yl urea, 1-(2-methylbenzoxazole-6-yl)-3-[1,5]naphthyridine-4-yl urea
Theoretical properties:
molecular_formula: C17H13N5O2
molecular_weight: 319.32 g/mol
exact_mass: 319.10692467 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 24
topological_polar_surface_area: 92.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 1-(2-methyl-1,3-benzoxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea is a naphthyridine derivative.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: The following is a partial list of minor planets, running from minor-planet number 792001 through 793000, 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: Zalospirone
SMILES: O=C1N(C(=O)[C@@H]2[C@H]1[C@@H]3C=C[C@H]2[C@@H]4[C@H]3C=C4)CCCCN5CCN(c6ncccn6)CC5
InChIKey: AERLHOTUXIJQFV-RCPZPFRWSA-N
Synonyms: Zalospirone, 114298-18-9, Zalospirona, Zalospironum, Wy-47846, 0449O95Z1J, DTXSID501028422, (1R,2R,6S,7S,8S,11R)-4-(4-(4-(pyrimidin-2-yl)piperazin-1-yl)butyl)-4-azatetracyclo(5.4.2.0^(2,6).0^(8,11))trideca-9,12-diene-3,5-dione, (1R,2R,6S,7S,8S,11R)-4-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-4-azatetracyclo[5.4.2.0^{2,6}.0^{8,11}]trideca-9,12-diene-3,5-dione, RefChem:195829, DTXCID201513991, 3a,4,4a,6a,7,7a-hexahydro-2-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-4,7-etheno-1H-cyclobut(f)isoindole-1,3(2H)-dione, Zalospirone [INN], Zalospironum [INN-Latin], GTPL58, Zalospirona [INN-Spanish], SCHEMBL247563, orb1819134, CHEMBL3990567, UNII-0449O95Z1J, (1S,2S,6R,7R,8R,11S)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione, TS-09554, WY-47,846, NS00120041, Q12747409, (1R*,2R*,5S*,6S*,7S*,8R*)-N-(4-(4-(2-PYRIMIDINYL)-1-PIPERAZINYL)BUTYL)TRICYCLO(4.2.2.0(SUP 2,5))DECA-3,9-DIENE-7,8-DICARBOXIMIDE, 4,7-ETHENO-1H-CYCLOBUT(F)ISOINDOLE-1,3(2H)-DIONE, 3A,4,4A,6A,7,7A-HEXAHYDRO-2-(4-(4-(2-PYRIMIDINYL)-1-PIPERAZINYL)BUTYL)-, (3A.ALPHA.,4.BETA.,4A.ALPHA.,6A.ALPHA,7.BETA.,7A.ALPHA.)-, 4,7-Etheno-1H-cyclobut(f)isoindole-1,3(2H)-dione, 3a,4,4a,6a,7,7a-hexahydro-2-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-, (3aalpha,4alpha,4abeta,6abeta,7alpha,7aalpha)-
Theoretical properties:
molecular_formula: C24H29N5O2
molecular_weight: 419.5 g/mol
exact_mass: 419.23212518 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 6
heavy_atom_count: 31
topological_polar_surface_area: 69.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ZALOSPIRONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Zalospirone (WY-47,846) is a selective 5-HT1A partial agonist of the azapirone chemical class. It was found to be effective in the treatment of anxiety and depression in clinical trials, but a high proportion of subjects dropped out due to side effects and development was subsequently never completed.
Compound: Jimscaline
SMILES: O(c1c(OC)c2c([C@H](CN)CC2)cc1OC)C
InChIKey: AFTIZGHFDCOQFS-QMMMGPOBSA-N
Synonyms: Jimscaline, 890309-57-6, CHEMBL379780, 1-[(1R)-4,5,6-trimethoxy-2,3-dihydro-1H-inden-1-yl]methanamine, 1H-Indene-1-methanamine, 2,3-dihydro-4,5,6-trimethoxy-, (1R)-, EN7Y5Y6S8F, (R)-(+)-(4,5,6-trimethoxyindan-1-yl)methanamine, orb2945784, SCHEMBL20970921, SCHEMBL29403622, DTXSID30470414, BDBM50190615, PD178221, HY-171232, Q15409419, (1R)-2,3-Dihydro-4,5,6-trimethoxy-1H-indene-1-methanamine, 1H-Indene-1-methanamine 2,3-dihydro-4,5,6-trimethoxy-, (1R)-
Theoretical properties:
molecular_formula: C13H19NO3
molecular_weight: 237.29 g/mol
exact_mass: 237.13649347 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 17
topological_polar_surface_area: 53.7 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: Jimscaline, also known as C-(4,5,6-trimethoxyindan-1-yl)methanamine, is a conformationally-restricted derivative of the cactus-derived psychedelic drug mescaline, which was reported in 2006 by a team at Purdue University led by David E. Nichols. It acts as a potent agonist for the serotonin 5-HT2A and 5-HT2C receptors with the more active (R)-enantiomer having an affinity (Ki) of 69 nM at the human serotonin 5-HT2A receptor, and around three times the potency of mescaline in drug discrimination tests in animals. This discovery that the side chain of the psychedelic phenethylamines could be constrained to give chiral ligands with increased activity then led to the later development of the highly-potent benzocyclobutene derivative TCB-2. Jimscaline is not a controlled substance in Canada as of 2025.
Compound: CHEBI:104236
SMILES: O(c1c2c(ccc1)C(C(N(CCC)CCC)CC2)C)C
InChIKey: BTOJYCTUJJHANF-UHFFFAOYSA-N
Synonyms: CHEBI:104236, 5-methoxy-1-methyl-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine, L000021, Q27181605, (+)-5-methoxy-1-methyl-2-(di-n-propylamino) tetralin
Theoretical properties:
molecular_formula: C18H29NO
molecular_weight: 275.4 g/mol
exact_mass: 275.224914549 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 6
heavy_atom_count: 20
topological_polar_surface_area: 12.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 5-methoxy-1-methyl-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine is a member of tetralins.
Compound: AMDA
SMILES: NCC1c2c(cccc2)Cc3c1cccc3
InChIKey: GEICAQNIOJFRQN-UHFFFAOYSA-N
Synonyms: AMDA, 9-Aminomethyl-9,10-dihydroanthracene, 9,10-Dihydro-9-anthracenemethanamine, 9,10-dihydroanthracen-9-ylmethanamine, JG5GX32FDE, 22136-76-1, UNII-JG5GX32FDE, (9,10-DIHYDROANTHRACEN-9-YL)METHANAMINE, 9-Anthracenemethanamine, 9,10-dihydro-, 9-Anthracenemethylamine, 9,10-dihydro-, CHEMBL47482, 9-(aminomethyl)-9,10-dihydroanthracene, 1-(9,10-dihydroanthracen-9-yl)methanamine, C-(9,10-Dihydro-anthracen-9-yl)-methylamine, SCHEMBL7003538, SCHEMBL29365726, BDBM35920, DTXSID80439253, 9,10-dihydroanthracene(DHA), 1a, PDSP1_001230, PDSP2_001214, (9,10-dihydroanthracen-9-ylmethyl)amine, PD090741, DB-384494, Q4645531
Theoretical properties:
molecular_formula: C15H15N
molecular_weight: 209.29 g/mol
exact_mass: 209.120449483 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 16
topological_polar_surface_area: 26 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
{"pubchem": null, "chebi": null, "chembl": "Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.", "wikipedia": "Amda Seyon I, also known as Amda Tsiyon I (Ge'ez: \u12d0\u121d\u12f0 \u1361 \u133d\u12ee\u1295 \u02bfAmd\u00e4 \u1e63\u0259yon, Amharic: \u12a0\u121d\u12f0 \u1345\u12ee\u1295 \u0101mde \u1e63iy\u014dn, \"Pillar of Zion\"), throne name Gebre Mesqel (\u1308\u1265\u1228 \u1218\u1235\u1240\u120d g\u00e4br\u00e4 m\u00e4s\u1e33al, \"Servant of the Cross\"), was Emperor of Ethiopia from 1314 to 1344 and a member of the Solomonic dynasty.\nThe most important source for the military actions undertaken during his reign is G.W.B. Huntingford's translation of his Ge'ez chronicle, The Glorious Victories. This has also come to be the name for his conquests in modern times. He is best known in the so-called chronicles as a heroic warrior against the Muslims, and is sometimes considered to have been the founder of the Ethiopian Empire. According to multiple commentators, Amda Seyon's chronicles appear to be highly unreliable as it was written a century after his reign and conflates conflicts involving successive Ethiopian emperors.\nMost of his wars were against the Muslim sultanates to the southeast, which he was able to fight and generally defeat, and substantially enlarge his kingdom by gradually incorporating a number of smaller states. His supposed conquests of Muslim borderlands were said to have greatly expanded Christian territory and power in the region, which were maintained for centuries after his death. Amda Seyon asserted the strength of the new Solomonic dynasty and therefore legitimized it. These expansions further provided for the spread of Christianity to frontier areas, sparking a long era of proselytization, Christianization, and integration of previously peripheral areas.\nAccording to British historian Edward Ullendorff, \"Amda Seyon was one of the most outstanding Ethiopian kings of any age and a singular figure dominating the Horn of Africa in the fourteenth century.\""}
Compound: 432047-72-8
SMILES: O=C(c1c2c(c(OCCCCC)cc1)cccc2)c3c4c(ccc3)cccc4
InChIKey: RSUMDJRTAFBISX-UHFFFAOYSA-N
Synonyms: 432047-72-8, CB 13, CB-13, CRA-13, 1-Naphthalenyl[4-(pentyloxy)-1-naphthalenyl]methanone, 9XRJ6055XT, 1-Naphthalenyl(4-(pentyloxy)-1-naphthalenyl)methanone, Methanone, 1-naphthalenyl(4-(pentyloxy)-1-naphthalenyl)-, RefChem:919148, Cra 13, CB13 compound, CB13, naphthalen-1-yl-(4-pentyloxynaphthalen-1-yl)methanone, CRA13, NVP-SAB378, UNII-9XRJ6055XT, Naphthalen-1-yl-(4-pentoxynaphthalen-1-yl)methanone, CHEMBL244403, MFCD11519954, C26H24O2, 1-naphthyl-(4-pentoxy-1-naphthyl)methanone, SCHEMBL247361, SCHEMBL29362406, GTPL14306, DTXSID60430920, CHEBI:185985, GLXC-10361, HMS3742A19, (NAPHTHALEN-1-YL)[4-(PENTYLOXY)NAPHTHALEN-1-YL]METHANONE, BDBM50218116, AKOS024457339, CCG-208739, CC175167, DB-320904, NS00017569, Q5008954, 1-naphthalenyl[4-(pentylox)-1-naphthalenyl]-methanone, naphthalen-1-yl-(4-pentyloxy-naphthalen-1-yl)-methanone
Theoretical properties:
molecular_formula: C26H24O2
molecular_weight: 368.5 g/mol
exact_mass: 368.177630004 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 7
heavy_atom_count: 28
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: CB-13 is a member of benzophenones.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: CB-13 (CRA13, SAB-378) is a cannabinoid drug, which acts as a potent agonist at both the CB1 and CB2 receptors, but has poor blood–brain barrier penetration, and so produces only peripheral effects at low doses, with symptoms of central effects such as catalepsy only appearing at much higher dose ranges. It has antihyperalgesic properties in animal studies, and has progressed to preliminary human trials.
Compound: AC-262536
SMILES: OC1C[C@H]2N(c3c4c(c(C#N)cc3)cccc4)[C@@H](C1)CC2
InChIKey: ATKWLNSCJYLXPF-YIONKMFJSA-N
Synonyms: AC-262536, 870888-46-3, U8VS41J5O6, AC 262536, 4-(3-endo-Hydroxy-8-azabicyclo(3.2.1)oct-8-yl)naphthalene-1-carbonitrile, 4-(3-endo-hydroxy-8-azabicyclo[3.2.1]oct-8-yl)naphthalene-1-carbonitrile, 4-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile, 4-(3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl)naphthalene-1-carbonitrile, 1-Naphthalenecarbonitrile, 4-((3-endo)-3-hydroxy-8-azabicyclo(3.2.1)oct-8-yl)-, 4-[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]-1-naphthalenecarbonitrile, UNII-U8VS41J5O6, orb1305214, SCHEMBL4879625, SCHEMBL4881906, CHEMBL3084525, SCHEMBL31453006, DTXSID701336168, GLXC-22637, EX-A4672, EX-A7097, MSK14545, MFCD24386408, AKOS040747750, DB13935, s12402, 871032-12-1, AC262536, DA-60699, MS-23950, HY-122025, AC-262536?, CS-0081308, NS00073318, Q27290909
Theoretical properties:
molecular_formula: C18H18N2O
molecular_weight: 278.3 g/mol
exact_mass: 278.141913202 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 21
topological_polar_surface_area: 47.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: AC-262536, also known as Accadrine, is a drug developed by Acadia Pharmaceuticals which acts as a selective androgen receptor modulator (SARM). Chemically it possesses endo-exo isomerism, with the endo form being the active form. It acts as a partial agonist for the androgen receptor with a Ki of 5 nM, and no significant affinity for any other receptors tested. In animal studies it produced a maximal effect of around 66% of the levator ani muscle weight increase of testosterone, but only around 27% of its maximal effect on prostate gland weight. It is an aniline SARM related to ACP-105 and vosilasarm (RAD140). The drug was encountered as a novel designer drug by at least 2020.
Compound: Androstanediol
SMILES: O[C@H]1C[C@H]2[C@]([C@@H]3[C@H]([C@H]4[C@](C(O)CC4)(C)CC3)CC2)(C)CC1
InChIKey: CBMYJHIOYJEBSB-UNPXRYTGSA-N
Synonyms: Androstanediol, 5-alpha-androstan-3-alpha,17-beta-diol, 3-a-androstanediol, 3-alpha-androstanediol, 5a-androstane-3a,17-diol, CHEMBL194532, SCHEMBL6577496, 5 a-androstane-3 a, 17 b-diol, 5-a-androstane-3-a, 17-b-diol, 5-alpha-androstane-3-a, 17-beta-diol, 5-alpha-androstane-3-alpha-17-beta-diol, 5 alpha-androstane-3 alpha, 17 beta-diol, C07632
Theoretical properties:
molecular_formula: C19H32O2
molecular_weight: 292.5 g/mol
exact_mass: 292.240230259 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 21
topological_polar_surface_area: 40.5 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: 3α-Androstanediol also known as 5α-androstane-3α,17β-diol and sometimes shortened in the literature to 3α-diol, is an endogenous steroid hormone and neurosteroid and a metabolite of androgens like dihydrotestosterone (DHT).
Compound: PREGNANETRIOL
SMILES: O[C@]1([C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@@H](C[C@H](O)CC4)CC3)C)CC2)CC1)C)[C@@H](O)C
InChIKey: SCPADBBISMMJAW-UHHUKTEYSA-N
Synonyms: PREGNANETRIOL, 1098-45-9, 5Beta-pregnane-3alpha,17alpha,20alpha-triol, NSC-52760, 43822S61TB, DTXSID00911364, Pregnane-3,17,20-triol, (3alpha,5beta,20S)-, 5-beta-Pregnane-3,17,20-triol, (1S,2S,5R,7R,10R,11S,14R,15S)-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo(8.7.0.0^(2,7).0^(11,15))heptadecane-5,14-diol, (1S,2S,5R,7R,10R,11S,14R,15S)-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,14-diol, RefChem:175847, DTXCID601340401, 214-148-0, PREGNANTRIOL, (3R,5R,8R,9S,10S,13S,14S,17R)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol, Pregnane-3,17,20-triol, (3.alpha.,5.beta.,20S)-, 5-beta-Pregnane-3-alpha,17-alpha,20-alpha-triol, 5.beta.-pregnane-3.alpha.,17.alpha.,20.alpha.-triol, UNII-43822S61TB, (1R,3aS,3bR,5aR,7R,9aS,9bS,11aS)-1-[(1S)-1-hydroxyethyl]-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-1,7-diol, EINECS 214-148-0, NSC 52760, (20S)-5beta-Pregnane-3alpha,17,20-triol, MLS000517249, SCHEMBL607860, orb1694421, CHEMBL1878246, CHEBI:34464, HMS2269L20, NSC52760, HY-N11224, MFCD00003678, AKOS027381615, FP65139, NCGC00247055-01, SMR000127415, (3alpha,5beta,20S)-pregnane-3,17,20-triol, 3alpha,17alpha,20alpha-Trihydroxy-5beta-pregnane, Q7239897, 5 beta -Pregnane-3 alpha ,17 alpha ,20 alpha -triol, 5.BETA.-PREGNANE-3.ALPHA.,17,20.ALPHA.-TRIOL, 3.ALPHA.,17.ALPHA.,20.ALPHA.-TRIHYDROXY-5.BETA.-PREGNANE
Theoretical properties:
molecular_formula: C21H36O3
molecular_weight: 336.5 g/mol
exact_mass: 336.26644501 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 24
topological_polar_surface_area: 60.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 5beta-Pregnane-3alpha,17alpha,20alpha-triol is a corticosteroid hormone.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Pregnanetriol, or 5β-pregnane-3α,17α,20α-triol, is a steroid and inactive metabolite of progesterone.
Compound: TETRAHYDROCORTISONE
SMILES: O=C1[C@@H]2[C@@]3([C@@H](C[C@H](O)CC3)CC[C@H]2[C@@H]4CC[C@]([C@]4(C1)C)(O)C(=O)CO)C
InChIKey: SYGWGHVTLUBCEM-ZIZPXRJBSA-N
Synonyms: TETRAHYDROCORTISONE, Urocortisone, 53-05-4, 5HF9TM2D15, NSC-76984, (3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one, DTXSID70878591, 3alpha,17alpha,21-trihydroxy-5beta-pregnane-11,20-dione, Pregnane-11,20-dione, 3,17,21-trihydroxy-, (3alpha,5beta)-, (3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta(a)phenanthren-11-one, RefChem:188656, DTXCID101016635, (1S,2S,5S,7S,10S,11S,14R,15S)-5,14-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo(8.7.0.0^(2,7).0^(11,15))heptadecan-17-one, 200-161-9, Tetrahydro Cortisone, Tetrahydro E, Tetrahydrocompound E, 3alpha,17,21-Trihydroxy-5-beta-pregnane-11,20-dione, Cortisone, tetrahydro-, Ba 2681, 3alpha,17,21-Trihydroxypregnane-11,20-dione, NSC 76984, THE, 5beta-Pregnane-11,20-dione, 3alpha,17,21-trihydroxy-, THE [Steroid], 3alpha,17,21-trihydroxy-5beta-Pregnane-11,20-dione, UNII-5HF9TM2D15, Urocortison, EINECS 200-161-9, SCHEMBL193711, CHEBI:9901, orb1706066, TETRAHYDROCORTISONE [MI], CHEMBL1908043, SYGWGHVTLUBCEM-ZIZPXRJBSA-N, NSC76984, MSK157329, AKOS040744374, FT65182, MSK157329-100A, MS-25818, HY-113114, CS-0059607, 3.alpha.,21-Trihydroxypregnane-11,20-dione, C05470, F82239, Q7706546, 5.beta.-Pregnane-11, 3.alpha.,17,21-trihydroxy-, Tetrahydrocortisone Solution in Acetonitrile, 100ug/mL, Pregnane-11, 3,17,21-trihydroxy-, (3.alpha.,5.beta.)-, (3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one
Theoretical properties:
molecular_formula: C21H32O5
molecular_weight: 364.5 g/mol
exact_mass: 364.22497412 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 26
topological_polar_surface_area: 94.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Urocortisone is a 21-hydroxy steroid.
chembl: TETRAHYDROCORTISONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Tetrahydrocortisone, or urocortisone, also known as 3α,17α,21-trihydroxy-5β-pregnane-11,20-dione, is a steroid and an inactive metabolite of cortisone.
Compound: SCHEMBL22720974
SMILES: O(C(O)CC)C(O)CC.O(CC(O)C)CC(O)C
InChIKey: ZWHXRCBKXVJADE-UHFFFAOYSA-N
Synonyms: SCHEMBL22720974
Theoretical properties:
molecular_formula: C12H28O6
molecular_weight: 268.35 g/mol
exact_mass: 268.18858861 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 8
heavy_atom_count: 18
topological_polar_surface_area: 99.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 2
Physical properties:
Descriptions:
Compound: 3,3'-Oxydipropanol
SMILES: O(CCCO)CCCO
InChIKey: SZXQTJUDPRGNJN-UHFFFAOYSA-N
Synonyms: 3,3'-Oxydipropanol, 3-(3-hydroxypropoxy)propan-1-ol, 3,3'-Dihydroxydipropyl ether, 1-Propanol, 3,3'-oxybis-, 4-oxa-1,7-heptanediol, S1OQ81LMNA, bis(3-hydroxypropyl) ether, 1-Propanol, 3,3'-oxydi-, EINECS 219-251-4, NSC 362072, NSC-362072, DI-N-PROPYLENE GLYCOL, RefChem:484982, 219-251-4, 2396-61-4, 3,3'-Oxybis(propan-1-ol), 1-Propanol,3,3'-oxybis-, 3,3'-oxybis-1-propanol, 3,3'-Oxydipropan-1-ol, MFCD00051023, UNII-S1OQ81LMNA, 1,3-Dipropylene glycol, SCHEMBL15112, 3,3'-Oxydi(propan-1-ol), orb3023469, SCHEMBL4599949, HO(CH2)3O(CH2)3OH, DTXSID10862919, NSC362072, AKOS028108419, AT19326, FD39337, Dipropylene glycol - mixture of isomers, BP-43033, BS-49919, SY116704, CS-0131092, NS00077153, EN300-104202, F608131, 3,3 inverted exclamation mark -Oxybis(1-propanol), Q27288453
Theoretical properties:
molecular_formula: C6H14O3
molecular_weight: 134.17 g/mol
exact_mass: 134.094294304 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 9
topological_polar_surface_area: 49.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions: