JAZL/ChemGist-CHON huggingface dataset:
Compound: 52279-57-9
SMILES: O=C1C=C2[C@@H]([C@@H]3[C@H]([C@H]4[C@]([C@@H](OC(=O)CCc5ccc(OCCCCCC)cc5)CC4)(C)CC3)CC2)CC1
InChIKey: PQKRYXHYWWQULJ-JMKYFRMNSA-N
Synonyms: 52279-57-9, Nandrolone p-hexyloxyphenylpropionate, ANADOR, ANADURINE, 602JJC2862, DTXSID20966654, NANDROLONE (P-HEXYLOXYPHENYL)PROPIONATE, Estr-4-en-3-one, 17-(3-(4-(hexyloxy)phenyl)-1-oxopropoxy)-, (17beta)-, NORTESTOSTERONE (P-HEXYLOXYPHENYL)PROPIONATE, 19-NORTESTOSTERONE 3-(P-HEXYLOXYPHENYL)PROPIONATE, (17beta)-17-(3-(4-(Hexyloxy)phenyl)-1-oxopropoxy)estr-4-en-3-one, (17beta)-17-[3-[4-(Hexyloxy)phenyl]-1-oxopropoxy]estr-4-en-3-one, RefChem:1049360, DTXCID501394281, 17beta-hydroxyestr-4-en-3-one p-hexyloxyphenylpropionate, Estr-4-en-3-one, 17beta-hydroxy-, p-(hexyloxy)hydrocinnamate, 257-810-4, Anadur, 19-Nortestosterone 4-hexyloxyphenylpropionate, EINECS 257-810-4, UNII-602JJC2862, NHPP, [(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-(4-hexoxyphenyl)propanoate, SCHEMBL1587450, 3-Oxo-4-estren-17beta-yl 3-(4-hexyloxyphenyl)propionat, PQKRYXHYWWQULJ-JMKYFRMNSA-N, NANDROLONE HEXYLOPHENYLPROPIONATE, 19-Nortestosterone 4-hexoxyphenylpropionate, NS00055504, NANDROLONE P-HEXYLOXYPHENYLPROPIONATE [MI], NANDROLONE P-HEXYLOXYPHENYLPROPIONATE [WHO-DD], Q27263147, 17beta-[3-(4-hexyloxyphenyl)-propanoyloxy]estr-4-en-3-one, 3-Oxoestr-4-en-17beta-yl 3-[4-(hexyloxy)phenyl]propanoate, 17.BETA.-HYDROXYESTR-4-EN-3-ONE P-(HEXYLOXY)HYDROCINNAMATE, 17.BETA.-HYDROXYESTR-4-EN-3-ONE P-HEXYLOXYPHENYLPROPIONATE, 17beta-Hydroxyestr-4-en-3-one 17-(3-(4-(hexyloxy)phenyl)propionate), ESTR-4-EN-3-ONE, 17.BETA.-HYDROXY-, P-(HEXYLOXY)HYDROCINNAMATE, 17.BETA.-HYDROXY-19-NORANDROSTEN-4-EN-3-ONE P-HEXYLOXYPHENYLPROPIONATE, ESTR-4-EN-3-ONE, 17-(3-(4-(HEXYLOXY)PHENYL)-1-OXOPROPOXY)-, (17.BETA.)-
Theoretical properties:
molecular_formula: C33H46O4
molecular_weight: 506.7 g/mol
exact_mass: 506.33960994 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 11
heavy_atom_count: 37
topological_polar_surface_area: 52.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Nandrolone hexyloxyphenylpropionate (NHPP; brand names Anador, Anadur, Anadurine), also known as 19-nortestosterone 17β-(3-(4-hexyloxy)phenyl)propionate, is a synthetic androgen and anabolic steroid and a nandrolone ester that is marketed in France, Denmark, Austria, Luxembourg, and Turkey. It has been studied as a potential long-acting injectable male contraceptive, though it has not been marketed for this indication. Approximately 70% of men became azoospermic, while the remaining men all became oligospermic. NHPP has a mean residence time in the body of 29.1 days and an elimination half-life in the body of 20.1 days.
SMILES: O=C1C=C2[C@@H]([C@@H]3C([C@H]4[C@]([C@@H](OC(=O)CCC(=O)O)CC4)(C)CC3)CC2)CC1
InChIKey: IRQUJNVGEAJGSD-FFPBHSQTSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: Nandrolone laurate
SMILES: O=C1C=C2[C@@H]([C@@H]3[C@H]([C@H]4[C@]([C@@H](OC(=O)CCCCCCCCCCC)CC4)(C)CC3)CC2)CC1
InChIKey: OXXNTXVXBWLYQE-PVHICTMWSA-N
Synonyms: Nandrolone laurate, Nandrolone dodecanoate, 26490-31-3, Laurabolin V, WVJ22FFN83, LAURABOLIN, 3-Oxo-4-estren-17beta-laurat, EINECS 247-739-7, Laurabolin [veterinary] (TN), DTXSID80949362, NANDROLONE DODECANOATE [MI], NANDROLONE 17.BETA.-DODECANOATE, 19-NORTESTOSTERONE 17.BETA.-LAURATE, 3-OXOESTR-4-EN-17BETA-YL DODECANOATE, 3-OXOESTR-4-EN-17.BETA.-YL DODECANOATE, NANDROLONE DECANOATE IMPURITY I [EP IMPURITY], NANDROLONE DECANOATE IMPURITY I (EP IMPURITY), Laurabolin (veterinary), RefChem:831719, DTXCID701377558, NANDROLONE 17BETA-DODECANOATE, 19-NORTESTOSTERONE 17BETA-LAURATE, 247-739-7, Nandrolone 17?-Laurate, Nandrolone dodecanoate;, UNII-WVJ22FFN83, 19-Norandrostenololylaurate, SCHEMBL3850364, OXXNTXVXBWLYQE-PVHICTMWSA-N, Nandrolone Decanoate EP Impurity I, [(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] dodecanoate, NS00050902, D08251, Nandrolone Decanoate EP Impurity I (Free Base), Q27292917, (8R,9S,10R,13S,14S,17S)-13-Methyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl dodecanoate
Theoretical properties:
molecular_formula: C30H48O3
molecular_weight: 456.7 g/mol
exact_mass: 456.36034539 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 12
heavy_atom_count: 33
topological_polar_surface_area: 43.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Nandrolone laurate (BANTooltip British Approved Name) (brand names Clinibolin, Fortadex, Laurabolin), or nandrolone dodecanoate, also known as 19-nortestosterone 17β-laurate, is a synthetic androgen and anabolic steroid and a nandrolone ester. It is used in veterinary medicine in Austria, France, the Netherlands, and Switzerland.
Compound: Nandrolone propionate
SMILES: O=C1C=C2[C@@H]([C@@H]3[C@H]([C@H]4[C@]([C@@H](OC(=O)CC)CC4)(C)CC3)CC2)CC1
InChIKey: LGRKCTFWUWAKON-RRFJAZBJSA-N
Synonyms: Nandrolone propionate, 7207-92-3, Nandrolone 17-propionate, UNII-M86G89RH16, ANABOLICUS, TESTOBOLIN, NOR-ANABOL, M86G89RH16, nortestosterone propionate, EINECS 230-587-0, 17-beta-Hydroxyestr-4-en-3-one 17-propionate, NANDROLONE PROPIONATE [MI], NORANDROSTENOLONE PROPIONATE, Estr-4-en-3-one, 17-(1-oxopropoxy)-, (17.beta.)-, 19-Nortestosterone propionate, Estr-4-en-3-one, 17-(1-oxopropoxy)-, (17beta)-, 17.beta.-Hydroxyestr-4-en-3-one propionate, RefChem:164521, 17beta-Hydroxyestr-4-en-3-one propionate, LGRKCTFWUWAKON-UHFFFAOYSA-N, 19-Nortestosterone 17-propionate, Estr-4-en-3-one, 17-(1-oxopropoxy)-, (17b)-, nandrolone-17 propionate, [(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate, SCHEMBL343128, DTXSID80992797, MSK8506, MSK8506-100A, 3-Oxoestr-4-en-17beta-yl propanoate, AKOS015895422, AS-83615, HY-128697, CS-0098586, NS00040579, Nandrolone Propionate 1.0 mg/ml in Acetonitrile, Q27283616, Nandrolone propionate Solution in Acetonitrile, 100ug/mL, Nandrolone 17-propionate, VETRANAL(TM), analytical standard
Theoretical properties:
molecular_formula: C21H30O3
molecular_weight: 330.5 g/mol
exact_mass: 330.21949481 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 24
topological_polar_surface_area: 43.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Nandrolone propionate (brand names Anabolicus, Nor-Anabol, Nortesto, Norybol-19, Pondus, Testobolin), or nandrolone propanoate, also known as 19-nortestosterone 17β-propionate, is a synthetic androgen and anabolic steroid and nandrolone ester that is or has been marketed in Spain.
Compound: Nandrolone undecylate
SMILES: O=C1C=C2[C@@H]([C@@H]3[C@H]([C@H]4[C@]([C@@H](OC(=O)CCCCCCCCCC)CC4)(C)CC3)CC2)CC1
InChIKey: GRAAWEGTURLYKP-MVTMSODMSA-N
Synonyms: Nandrolone undecylate, 862-89-5, Nandrolone undecanoate, Dynabolon, K64MCF1I9Z, DTXSID701006644, RefChem:164523, DTXCID801433511, ESTR-4-EN-3-ONE, 17BETA-HYDROXY-, UNDECANOATE, UNDECANOIC ACID, ESTER WITH 17BETA-HYDROXYESTR-4-EN-3-ONE, 212-729-3, [(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] undecanoate, Psychobolan, Nandrolone 17b-Undecanoate, (8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl undecanoate, UNII-K64MCF1I9Z, Nandrolone 17-Beta-Undecanoate (1.0mg/ml in Acetonitrile), 3-Oxo-4-estren-17beta-yl laurat, Nandrolone Decanoate EP Impurity H, 3-Oxo-4-estren-17beta-undecanoate, EINECS 212-729-3, DA 1979, 17beta-Hydroxyestr-4-en-3-one 17-undecanoate, Nandrolone 17?-Undecanoate, SCHEMBL635908, NANDROLONE UNDECYLATE [MART.], NANDROLONE UNDECYLATE [WHO-DD], FN26135, CS-0456524, NS00042534, 3-OXOESTR-4-EN-17BETA-YL UNDECANOATE, 3-OXOESTR-4-EN-17.BETA.-YL UNDECANOATE, (17b)-17-[(1-Oxoundecyl)oxy]-estr-4-en-3-one, NANDROLONE DECANOATE IMPURITY H [EP IMPURITY], Q27282004, ESTR-4-EN-3-ONE, 17.BETA.-HYDROXY-, UNDECANOATE, ESTR-4-EN-3-ONE, 17-((1-OXOUNDECYL)OXY)-, (17.BETA.)-, UNDECANOIC ACID, ESTER WITH 17.BETA.-HYDROXYESTR-4-EN-3-ONE
Theoretical properties:
molecular_formula: C29H46O3
molecular_weight: 442.7 g/mol
exact_mass: 442.34469533 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 11
heavy_atom_count: 32
topological_polar_surface_area: 43.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Nandrolone undecanoate (NU), also known as nandrolone undecylate, and sold under the brand names Dynabolon, Dynabolin, and Psychobolan, is an androgen and anabolic steroid medication and a nandrolone ester. It was developed in the 1960s, and was previously marketed in France, Germany, Italy, and Monaco, but has since been discontinued and is now no longer known to be available. The pharmacokinetics of nandrolone undecanoate alone (Dynabolon) and in combination with other steroid esters (Trophobolene) have been studied and compared.
Compound: BOLMANTALATE
SMILES: O=C1C=C2[C@@H]([C@@H]3[C@H]([C@H]4[C@]([C@@H](OC(=O)C56CC7CC(C5)CC(C6)C7)CC4)(C)CC3)CC2)CC1
InChIKey: NCXAMLZZPQRJGY-PVAKYVEVSA-N
Synonyms: BOLMANTALATE, 1491-81-2, Bolmantalato, 7IKT9C4TYI, [(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] adamantane-1-carboxylate, 17beta-Hydroxyestr-4-en-3-one 1-adamantanecarboxylate, Bolmantalatum, Bolmantalate [USAN:INN:BAN], UNII-7IKT9C4TYI, Lilly 38851, LY 38851, Bolmantalate (USAN/INN), BOLMANTALATE [INN], BOLMANTALATE [USAN], 3-Oxo-4-estren-17beta-yl 1-adamantancarboxylat, SCHEMBL636446, CHEMBL2104237, DTXSID60164172, CHEBI:177488, AKOS040750892, D03147, 3-Oxoestr-4-en-17beta-yl adamantane-1-carboxylate, Q15633981, Estr-4-en-3-one, 17-((tricyclo(3.3.1.1(sup 3,7))dec-1-ylcarbonyl)oxy)-, (17beta)-, ESTR-4-EN-3-ONE, 17-((TRICYCLO(3.3.1.1(SUP 3,7))DEC-1-YLCARBONYL)OXY)-, (17.BETA.)-
Theoretical properties:
molecular_formula: C29H40O3
molecular_weight: 436.6 g/mol
exact_mass: 436.29774513 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 32
topological_polar_surface_area: 43.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Bolmantalate is a steroid ester.
chembl: BOLMANTALATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Bolmantalate (developmental code name LY-38851 or Lilly 38851), also known as 19-nortestosterone 17β-adamantoate (or nandrolone adamantoate), is an androgen and anabolic steroid and a nandrolone ester which was synthesized and developed by Eli Lilly in 1965 but was never marketed.
Compound: ALGESTONE ACETONIDE
SMILES: O=C1C=C2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@@]5(OC(C)(C)O[C@@H]5C4)C(=O)C)(C)CC3)CC2)(C)CC1
InChIKey: LSWBQIAZNGURQV-WTBIUSKOSA-N
Synonyms: ALGESTONE ACETONIDE, Alphasone acetonide, 4968-09-6, WXD8I4Y1IH, Algestone cyclic acetal with acetone, Progesterone 16,17-acetonide, 16alpha,17-(Isopropylidenedioxy)progesterone, W3395, 16alpha,17alpha-Isopropylidenedioxyprogesterone, UNII-WXD8I4Y1IH, NSC-26104, Algestone acetonide (USAN), Algestone acetonide [USAN:BAN], CHEBI:49320, ALGESTONE ACETONIDE [USAN], W 3395, W-3395, EINECS 225-608-5, 16alpha,17-Isopropylidendioxy-4-pregnen-3,20-dion, NSC 26104, 16alpha,17-(propane-2,2-diyldioxy)pregn-4-ene-3,20-dione, 16alpha,17-Dihydroxypregn-4-ene-3,20-dione cyclic acetal with acetone, ALGESTONE CYCLIC ACETAL WITH ACETONE [MI], Progesterone, 16alpha,17-(isopropylidenedioxy)-, Pregn-4-ene-3,20-dione, 16alpha,17-(isopropylidenedioxy)-, Progesterone, 16-alpha,17-dihydroxy-, cyclic acetal with acetone, Pregn-4-ene-3,20-dione, 16,17-((1-methylethylidene)bis(oxy)), (16alpha)-, Pregn-4-ene-3,20-dione, 16-alpha,17-dihydroxy-, cyclic acetal with acetone, 16,17-((1-Methylethylidene)bis(oxy))(16 deltaalpha)-pregn-4-ene-3,20-dione, PREGN-4-ENE-3,20-DIONE, 16,17-((1-METHYLETHYLIDENE)BIS(OXY)), (16.ALPHA.)-, RefChem:110684, 16.alpha.,17-Dihydroxypregn-4-ene-3,20-dione cyclic acetal with acetone, Progesterone, 16-alpha,17-dihydroxy-, cyclic acetal with acetone (6CI), 225-608-5, (1R,2S,4R,8S,9S,12S,13R)-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one, 16alpha,17-(Isopropylidenedioxy)pregn-4-ene-3,20-dione, SCHEMBL42582, orb1986579, Alphasone acetonide; NSC 26104; Progesterone 16,17-acetonide; W 3395, CHEMBL2105960, DTXSID80964338, MSK8544, AKOS040750319, FA183814, NS00045682, D02808, Q27121620, (4aR,4bS,6aS,6bS,9aR,10aS,10bR)-6b-Acetyl-4a,6a,8,8-tetramethyl-3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-tetradecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one
Theoretical properties:
molecular_formula: C24H34O4
molecular_weight: 386.5 g/mol
exact_mass: 386.24570956 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 28
topological_polar_surface_area: 52.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Algestone acetonide is a cyclic ketal that is the 16alpha,17alpha-acetonide derivative of algestone. It has a role as an anti-inflammatory drug. It is a 20-oxo steroid, a 3-oxo-Delta(4) steroid and a cyclic ketal. It is functionally related to an algestone.
chebi: A cyclic ketal that is the 16α,17α-acetonide derivative of algestone.
chembl: ALGESTONE ACETONIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Algestone acetonide (developmental code name W-3395), also known as algestone 16α,17α-acetonide or 16α,17α-isopropylidenedioxyprogesterone, is a progestin which was never marketed. It is the acetonide cyclic ketal of algestone. Another progestin, algestone acetophenide, in contrast, has been marketed.
SMILES: O=C(O)/C=C/c1cc(O)c(OC)cc1
InChIKey: QURCVMIEKCOAJU-HWKANZROSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A ferulic acid consisting of <i>trans</i>-cinnamic acid bearing methoxy and hydroxy substituents at positions 4 and 3 respectively on the phenyl ring.
chembl: ISOFERULIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: O-Desmethylangolensin
SMILES: O=C(c1c(O)cc(O)cc1)C(c2ccc(O)cc2)C
InChIKey: JDJPNKPFDDUBFV-UHFFFAOYSA-N
Synonyms: O-Desmethylangolensin, 21255-69-6, 1-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)propan-1-one, O-Demethylangolesin, 1-Propanone, 1-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)-, SCY1S10OK4, 2,4-Dihydroxyphenyl p-hydroxyphenethyl ketone, DTXSID40873154, RefChem:167185, DTXCID90820658, o-demethylangolensin, O-Demethylangolensin; O-Demethylangolesin, Desmethylangolensin, UNII-SCY1S10OK4, SCHEMBL677731, orb2664837, SCHEMBL12255054, CHEBI:88902, O-Demethylangolesin, 97% (CP), 1-(2,4-DIHYDROXYPHENYL)-2-(4-HYDROXYPHENYL)-1-PROPANONE, HY-N4075, EX-A10984, MFCD00238575, AKOS028114536, MS-23637, CS-0030650, NS00077044, C22559, G12536, 2',4'-dihydroxy-2-(p-hydroxyphenyl)-Propiophenone, Q27160940
Theoretical properties:
molecular_formula: C15H14O4
molecular_weight: 258.27 g/mol
exact_mass: 258.08920892 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 19
topological_polar_surface_area: 77.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: O-Desmethylangolensin is a stilbenoid.
wikipedia: O-Desmethylangolensin (O-DMA) is a phytoestrogen.  It is an intestinal bacterial metabolite of the soy phytoestrogen daidzein.  It produced in some people, deemed O-DMA producers, but not others.  O-DMA producers were associated with 69% greater mammographic density and 6% bone density.
Compound: 108-74-7
SMILES: N1(CN(CN(C1)C)C)C
InChIKey: DPMZXMBOYHBELT-UHFFFAOYSA-N
Synonyms: 108-74-7, 1,3,5-Trimethyl-1,3,5-triazinane, 1,3,5-Trimethylhexahydro-1,3,5-triazine, 1,3,5-Triazine, hexahydro-1,3,5-trimethyl-, Hexahydro-1,3,5-trimethyl-1,3,5-triazine, 1,3,5-trimethyl-1,3,5-triazacyclohexane, UNII-91CT72PELC, EINECS 203-612-8, 91CT72PELC, NSC 166326, BRN 0104191, DTXSID6051560, AI3-51055, NSC-166326, DTXCID0030112, 1,3,5-trimethylhexahydrotriazine, EC 203-612-8, 4-26-00-00003 (Beilstein Handbook Reference), 1,3,5-TRIMETHYLTRIMETHYLENETRIAMINE, n,n',n''-trimethyl-1,3,5-triazacyclohexane, RefChem:72343, DPMZXMBOYHBELT-UHFFFAOYSA-N, InChI=1/C6H15N3/c1-7-4-8(2)6-9(3)5-7/h4-6H2,1-3H, 1,3,5-Trimethylhexahydro-s-triazine, F 7771, 1,3,5-Trimethylhexahydro-sym-triazine, s-Triazine, hexahydro-1,3,5-trimethyl-, HEXAHYDRO-1,3,5-TRIMETHYL-S-TRIAZINE, MFCD00006057, 1,3,5-trimethyl-1,3,5-triazaperhydroine, 1,3,5-trimethyl-[1,3,5]triazinane, s-Triazine,3,5-trimethyl-, SCHEMBL113547, 1,5-Trimethylhexahydro-s-triazine, Hexahydro-1,5-trimethyl-s-triazine, Tox21_304038, BBL027558, NSC166326, SBB008536, STK802319, 1,3,5-Trimethylhexahydro-5-triazine, AKOS015850873, FT05804, 1,3,5-Trimethyl-1,3,5-triazinane #, 1,5-Trimethylhexahydro-1,3,5-triazine, NCGC00357245-01, CAS-108-74-7, SY051677, 1,3,5-trimethyl-hexahydro-1,3,5-triazine, 1,5-Triazine, hexahydro-1,3,5-trimethyl-, CS-0440581, NS00006651, ST50828327, T1422, D95923, 1,3,5-Trimethylhexahydro-1,3,5-triazine, 97%, F242016, Q27271395
Theoretical properties:
molecular_formula: C6H15N3
molecular_weight: 129.20 g/mol
exact_mass: 129.126597491 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 9
topological_polar_surface_area: 9.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: The 108 Heroes are the main characters of the Ming dynasty classic Chinese novel the Water Margin, which was written in the 14th century and usually attributed to Shi Nai'an. The heroes are divided into the 36 Heavenly Spirits and 72 Earthly Fiends, groups that are based on a belief in Daoism that Ursa Major has 36 Heavenly stars and 72 Earthly stars. The 108 Heroes represent 108 demonic generals who were banished by Shangdi, a supreme god in Chinese folk religion. Having repented since their banishment, the stars are released from imprisonment by accident, and are reborn in the world as 108 heroes who band together for the cause of justice. The bulk of the novel describes the lives of these men and women and how they came to come together in Mount Liang to rebel against the evil forces controlling the court of the Song dynasty.
Compound: 443642-29-3
SMILES: O1[C@@H](n2c3ncnc(c3cc2)N)[C@@](O)(C)[C@@H]([C@H]1CO)O
InChIKey: IRZRJANZDIOOIF-GAJNKVMBSA-N
Synonyms: 443642-29-3, 7-Deaza-2'-C-methyladenosine, MK-0608, QRR62J6WEF, MK0608, MK 0608, DTXSID60963208, 7H-Pyrrolo(2,3-d)pyrimidin-4-amine, 7-(2-C-methyl-beta-D-ribofuranosyl)-, 7-DMA cpd, RefChem:914281, DTXCID901390974, Lamevudine, (2R,3R,4R,5R)-2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyltetrahydrofuran-3,4-diol, MFCD14584964, (2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol, 7-Deaza-2'-C-methyl-D-adenosine, 7-(2-C-methyl-beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine, (2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-3,4-diol, UNII-QRR62J6WEF, H5V, MK-608, SCHEMBL733423, CHEMBL236207, orb1308036, 7-Deaza-2'-C-Methyl-adenosine, IRZRJANZDIOOIF-GAJNKVMBSA-N, 7-Deaza-2a(2)-C-methyladenosine, BBL103031, STL556840, AKOS015840274, AKOS015901326, EBC-339045, ND08351, AS-82894, HY-10244, BETA-2'-C-METHYL-7-DEAZA-ADENOSINE, CS-0002510, F12808, Q23309937, 4-Amino-7-(2'-methyl-beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine, 4-Amino-7-(2-C-methyl-beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine, 7-(2'-c-methyl-beta-d-ribofuranosyl)-4-amino-pyrrolo[2,3-d]pyrimidine, 7H-Pyrrolo[2,3-d]pyrimidin-4-amine, 7-(2-C-methyl-b-D-ribofuranosyl)-, 7H-PYRROLO(2,3-D)PYRIMIDIN-4-AMINE, 7-(2-C-METHYL-.BETA.-D-RIBOFURANOSYL)-, (2R,3R,4R,5R)-2-(4-Amino-7H-pyrrolo[2 ,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)- 3-methyltetrahydrofuran-3,4-diol, 1001913-41-2
Theoretical properties:
molecular_formula: C12H16N4O4
molecular_weight: 280.28 g/mol
exact_mass: 280.11715500 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 2
heavy_atom_count: 20
topological_polar_surface_area: 127 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: BETA-2'-C-METHYL-7-DEAZA-ADENOSINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: MK-608 (7-deaza-2'-C-methyladenosine, 7DMA) is an antiviral drug, an adenosine analog (a type of nucleoside analog). It was originally developed by Merck & Co. as a treatment for hepatitis C, but despite promising results in animal studies, it was ultimately unsuccessful in clinical trials. Subsequently it has been widely used in antiviral research and has shown activity against a range of viruses, including Dengue fever, tick-borne encephalitis virus, poliovirus, and most recently Zika virus, in both in vitro and animal models. Since it has already failed in human clinical trials previously, it is unlikely MK-608 itself will be developed as an antiviral medication, but the continuing lack of treatment options for these emerging viral diseases means that much research continues using MK-608 and related antiviral drugs.
Compound: Cyclohexadecanone
SMILES: O=C1CCCCCCCCCCCCCCC1
InChIKey: LXJDKGYSHYYKFJ-UHFFFAOYSA-N
Synonyms: Cyclohexadecanone, 2550-52-9, DTXSID9062514, Homoexaltone, RefChem:129525, DTXCID0037318, 438-930-8, 607-739-3, 8-CYCLOHEXADECANONE, MFCD02262203, EC 438-930-8, SCHEMBL112034, SCHEMBL28431028, SCHEMBL28649337, SCHEMBL29108689, SY343126, NS00019516, Q27980867
Theoretical properties:
molecular_formula: C16H30O
molecular_weight: 238.41 g/mol
exact_mass: 238.229665576 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 17
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Cyclohexadecanone is an organic compound with the formula (CH2)15CO.  It is a cyclic ketone, which is a minor component of the musk scent of the civet (described as "powdery, musk, animal").  Several related derivatives are also important in the fragrance industry, especially those with alkene group in the backbone such as civetone, muscone, and 5-cyclohexadecenone (velvione). It is synthesized from 8-cyclohexadecenone.