JAZL/ChemGist-CHON huggingface dataset:
Compound: LANEPITANT
SMILES: O=C(N[C@@H](CN(C(=O)C)Cc1c(OC)cccc1)Cc2c3c(cccc3)[nH]c2)CN4CCC(N5CCCCC5)CC4
InChIKey: CVXJAPZTZWLRBP-MUUNZHRXSA-N
Synonyms: LANEPITANT, 170566-84-4, LY303870, 17G8FN2E1F, N-[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)acetamide, N-((R)-2-Indol-3-yl-1-((N-(o-methoxybenzyl)acetamido)methyl)ethyl)(1,4'-bipiperidine)-1'-acetamide, DTXSID80168879, lanepitantum, N-((2R)-1-(acetyl-((2-methoxyphenyl)methyl)amino)-3-(1H-indol-3-yl)propan-2-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)acetamide, RefChem:152244, DTXCID8091370, Lanepitant [INN], UNII-17G8FN2E1F, CHEMBL42407, LY-303870, LY 303870, SCHEMBL121512, GTPL3510, orb1987064, SCHEMBL30522773, SCHEMBL30695554, EX-A2688, BDBM50049319, AKOS040746991, HY-19665, CS-0016177, NS00120862, Q1804824, 1-(N-(2-methoxybenzyl)acetylamino)-3-(1H-indol-3-yl)-2-(N-(2-(4-(piperidin-1-yl)piperidin-1-yl)acetyl)amino)propane, N-[(2R)-2-[2-([1,4'-Bipiperidin]-1'-yl)acetamido]-3-(1H-indol-3-yl)propyl]-N-[(2-methoxyphenyl)methyl]acetamide, N-[(R)-1-{[Acetyl-(2-methoxy-benzyl)-amino]-methyl}-2-(1H-indol-3-yl)-ethyl]-2-[1,4'']bipiperidinyl-1''-yl-acetamide
Theoretical properties:
molecular_formula: C33H45N5O3
molecular_weight: 559.7 g/mol
exact_mass: 559.35224031 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 11
heavy_atom_count: 41
topological_polar_surface_area: 80.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: LANEPITANT is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Lanepitant (INN, code name LY303870), developed by Eli Lilly, is a drug which acts as a selective antagonist of the NK1 receptor, and was one of the first compounds developed that act at this target. It was under development as a potential analgesic drug, but despite promising results in initial animal studies, human clinical trials against migraine, arthritis and diabetic neuropathy all failed to show sufficient efficacy to support further development, with the drug being only marginally more effective than placebo and inferior to older comparison drugs such as naproxen. Failure of analgesic action was thought to be due to poor penetration of the blood–brain barrier in humans, but research has continued into potential applications in the treatment of other disorders with a peripheral site of action, such as corneal neovascularization.
Compound: 2-sec-Butylphenol
SMILES: Oc1c(cccc1)C(CC)C
InChIKey: NGFPWHGISWUQOI-UHFFFAOYSA-N
Synonyms: 2-sec-Butylphenol, 89-72-5, o-sec-Butylphenol, 2-(1-METHYLPROPYL)PHENOL, 2-(butan-2-yl)phenol, 2-(2-Butyl)phenol, Phenol, 2-(1-methylpropyl)-, 2-butan-2-ylphenol, 2-sec.Butylfenol, ortho-sec-butylphenol, DTXSID2022331, 025P24OTM5, DTXCID102331, CHEBI:34303, RefChem:483531, 201-933-8, 2-(sec-Butyl)phenol, Phenol, o-sec-butyl-, MFCD00002225, o-sec.-butylphenol, CHEMBL30193, 2-(methylpropyl)phenol, 2-sec.Butylfenol [Czech], CAS-89-72-5, Isopropyl o-cresol, CCRIS 6218, HSDB 5266, EINECS 201-933-8, BRN 1210026, sec-butylphenol, UNII-025P24OTM5, 2-s-butylphenol, o-sec-Butyl-phenol; 2-(1-Methylpropyl)phenol; (+/-)-2-sec-Butylphenol; 2-(2-Butyl)phenol; o-sec-Butylphenol, 2-Sec. butylphenol, (R)-2-sec-butylphenol, 2-sec-Butylphenol, 98%, EC 201-933-8, 3-06-00-01852 (Beilstein Handbook Reference), MLS001055345, SCHEMBL282162, SCHEMBL395853, SCHEMBL930890, orb3023364, SCHEMBL9355765, SGCUT00117, HMS3039C13, AAA08972, to_000028, (+/-)-2-SEC-BUTYLPHENOL, Tox21_201372, Tox21_300047, BDBM50410500, SBB061123, AKOS000120753, MSK8735-1000A, EBC-612912, Ethanone, 1- (2, 4-dimethylphenyl)-, NCGC00090979-01, NCGC00090979-02, NCGC00090979-03, NCGC00090979-04, NCGC00090979-05, NCGC00254042-01, NCGC00258923-01, 2-(1-METHYLPROPYL)PHENOL [HSDB], 53466-96-9, BS-23943, SMR000673564, SY048825, 1-HYDROXY-2-(1-METHYLPROPYL)BENZENE, B0732, CS-0152626, NS00010133, ST50824243, EN300-20954, E77172, F099269, Q20156241, Q27115978, 2-sec-Butylphenol Solution in Acetonitrile, 1000ug/mL, F0001-2199
Theoretical properties:
molecular_formula: C10H14O
molecular_weight: 150.22 g/mol
exact_mass: 150.104465066 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 11
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: LIQUID
color: LIQUID
boiling_point: 439 to 442 °F at 760 mmHg (NTP, 1992)
melting_point: 54 °F (NTP, 1992)
density: 0.981 at 77 °F (NTP, 1992) - Less dense than water; will float
solubility: less than 1 mg/mL at 68 °F (NTP, 1992)
flash_point: 234 °F (NTP, 1992)
vapor_pressure: Low (NIOSH, 2024)
Descriptions:
pubchem: 2-sec-butylphenol is a member of the class of phenols that is phenol carrying a butan-2-yl group at position 2.
chebi: A member of the class of phenols that is phenol carrying a butan-2-yl group at position 2.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: o-sec-Butylphenol is an industrial chemical used in dyeing and as a chemical intermediate. It is synthesized from phenol and 1-butene in an ortho-alkylation reaction. It is corrosive to the eyes, skin, and gastrointestinal tract.
Compound: 6-methyl-20-oxopregna-4,6-diene-3,17-diyl diacetate
SMILES: O=C(OC1(C(=O)C)C2(C(C3C=C(C4=CC(OC(=O)C)CCC4(C3CC2)C)C)CC1)C)C
InChIKey: SDHHPVPFUVQWKY-UHFFFAOYSA-N
Synonyms: 6-methyl-20-oxopregna-4,6-diene-3,17-diyl diacetate, BBL024706, STL146308, AKOS005722220, (17-acetyl-17-acetyloxy-6,10,13-trimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl) acetate, VS-07888, (17-acetoxy-17-acetyl-6,10,13-trimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl) acetate, 1-acetyl-7-(acetyloxy)-5,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate
Theoretical properties:
molecular_formula: C26H36O5
molecular_weight: 428.6 g/mol
exact_mass: 428.25627424 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 5
heavy_atom_count: 31
topological_polar_surface_area: 69.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Di-tert-butyl Iminodicarboxylate
SMILES: O=C(OC(C)(C)C)NC(=O)OC(C)(C)C
InChIKey: XCAQIUOFDMREBA-UHFFFAOYSA-N
Synonyms: Di-tert-butyl Iminodicarboxylate, Imidodicarbonic acid, bis(1,1-dimethylethyl) ester, DTXSID70299500, RefChem:586105, DTXCID70250636, 672-427-6, 51779-32-9, Di-t-butyl iminodicarboxylate, Di-tert-butyl-iminodicarboxylate, MFCD00043309, Bis(tert-butoxycarbonyl)amine, di-tert-butyl imidodicarbonate, Di-tert-butyliminodicarboxylate, tert-butyl N-[(tert-butoxy)carbonyl]carbamate, tert-Butyl iminodicarboxylate, tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate, N-Boc-tert-butylcarbamate, 85M4Q7458H, tert-butyl N-tert-butoxycarbonylcarbamate, di(tert-butyl) imidodicarbonate, UNII-85M4Q7458H, NSC 131088, NSC-131088, Iminodicarboxylic Acid Di-tert-butyl Ester, tert-butyl [(tert-butoxy)carbonylamino]formate, di-tert-butyl iminodicarbonate, diboc amine, di-boc-amine, bis-Boc amine, Boc2NH, NSC131088, BIS(BOC)AMINE, HN(BOC)2, SCHEMBL101218, SCHEMBL191648, di(t-butyl) iminodicarboxylate, di-tert.butyl-iminodicarboxylate, orb2940517, Di-tert-butyl 2-imidodicarbonate, di-tert-butyl imino dicarboxylate, CS-D0755, BBL102327, SBB056436, STL556127, AKOS015841493, bis(1,1-dimethylethyl)imidodicarbonate, AB01951, AC-6285, FD02325, GS-3325, iminodicarboxylic acid di-t-butyl ester, bis(1,1-dimethylethyl) imidodicarbonate, BP-10429, Di-tert-butyl-iminodicarboxylate, >=96%, HY-60280, ST094901, SY019086, I0497, NS00032343, tert-butyl[(tert-butoxy)carbonylamino]formate, D30050, EN300-112207, F011599, IMIDODICARBOXYLIC ACID, DI-TERT-BUTYL ESTER, 1,3-BIS(1,1-DIMETHYLETHYL) IMIDODICARBONATE, F1905-7211, N-Boc-tert-butylcarbamate, tert-Butyl iminodicarboxylate, di-tert-butyl iminodicarbonate; tert-Butyl N-(tert-butoxycarbonyl)carbamate
Theoretical properties:
molecular_formula: C10H19NO4
molecular_weight: 217.26 g/mol
exact_mass: 217.13140809 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 15
topological_polar_surface_area: 64.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Di-tert-butyl-iminodicarboxylate is an organic compound that can be described with the formula [(CH3)3COC(O)]2NH. It is a white solid that is soluble in organic solvents. The compound is used as a reagent for the preparation of primary amines from alkyl halides. It was popularized as an alternative to the Gabriel synthesis for the same conversion. Amines can also be prepared from alcohols by dehydration using the Mitsunobu reaction.
In the usual implementation the reagent is deprotonated to give the potassium salt, which is N-alkylated. The Boc protecting groups are subsequently removed under acidic conditions.
Compound: 2-NBDG
SMILES: O=[N+]([O-])c1c2nonc2c(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1
InChIKey: QUTFFEUUGHUPQC-ILWYWAAHSA-N
Synonyms: 2-NBDG, 186689-07-6, JE4F4P486R, 2-Deoxy-2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-D-glucose, 2-Deoxy-2-((7-nitro-2,1,3-benzoxadiazol-4-yl)amino)-D-glucose, 2-[n-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino]-2-deoxy-d-glucose, DTXSID001348102, 2-(N-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino)-2-deoxy-D-glucose, RefChem:88661, DTXCID00375967, 811-648-6, 2-(N-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino)-2-deoxyglucose, (2R,3R,4S,5R)-3,4,5,6-Tetrahydroxy-2-((7-nitrobenzo[c][1,2,5]oxadiazol-4-yl)amino)hexanal, 174844-42-9, (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanal, 2-NBD-Glucose, MolMap_000037, (2R,3R,4S,5R)-3,4,5,6-TETRAHYDROXY-2-((7-NITROBENZO-[C][1,2,5]OXADIAZOL-4-YL)AMINO)HEXANAL, UNII-JE4F4P486R, SCHEMBL35042, QUTFFEUUGHUPQC-ILWYWAAHSA-N, EX-A4323, AKOS016008219, AKOS040740994, MD58730, AC-38328, DA-69815, MD146413, PD102201, DB-289773, HY-116215, CS-0064381, S8914, E77150, 2- Deoxy-2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-b-D-glucopyranose, 2-Deoxy-2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-D-glucose, >=97% (HPLC)
Theoretical properties:
molecular_formula: C12H14N4O8
molecular_weight: 342.26 g/mol
exact_mass: 342.08116342 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 7
heavy_atom_count: 24
topological_polar_surface_area: 195 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 2-NBDG is a fluorescent tracer used for monitoring glucose uptake into living cells; it consists of a glucosamine molecule substituted with a 7-nitrobenzofurazan fluorophore at its amine group. It is widely referred to a fluorescent derivative of glucose, and it is used in cell biology to visualize uptake of glucose by cells.  Cells that have taken up the compound fluoresce green.
2-NBDG is similar to radiolabeled glucose in that both can be used to detect glucose transport.  Unlike radiolabeled glucose, 2-NBDG is compatible with fluorescence techniques such as a fluorescent microscopy, flow cytometry, and fluorimetry.
The compound is taken up by a variety of mammalian, plant, and microbial cells  In bacterial cells, the predominant transporter is the mannose phosphotransferase system.  Cells that lack these or other compatible transporters do not take up 2-NBDG. In mammalian cells, one transporter for 2-NBDG is GLUT2.  In T cells, 2-NBDG was transported by another, unidentified transporter and it did not match radiolabeled glucose transport.
Like glucose, 2-NBDG is transported according to Michaelis–Menten kinetics.  However, transport of 2-NBDG has a lower Vmax  (maximum rate), and thus the rate of transport is generally slower than glucose.
Once taken up, the compound is metabolized to a non-fluorescent derivative, as shown in Escherichia coli.  The identity and further metabolism of this non-fluorescent derivative has not been established.
Compound: NSC-15429
SMILES: O(c1cc2c(C3C(C4C(C(O)C(C4)(O)C)(C)CC3)CC2)cc1)C
InChIKey: OOVXZFCPCSVSEM-UHFFFAOYSA-N
Synonyms: NSC-15429, SCHEMBL31140502, NSC15429, 17.beta.-Estradiol, 3-methyl ether, SC 6924, Estra-1,5(10)-triene-16.beta.,17.beta.-diol, 3-methoxy-16-methyl-, Estra-1,5(10)-triene-16,17-diol, 3-methoxy-16-methyl-, (16.beta.,17.beta.)-, (16S,17R)-3-methoxy-13,16-dimethyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol
Theoretical properties:
molecular_formula: C20H28O3
molecular_weight: 316.4 g/mol
exact_mass: 316.20384475 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 23
topological_polar_surface_area: 49.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: SCHEMBL229432
SMILES: O(c1cc(N(Cc2ccc(CCNCC)cc2)CC)c(C3Cc4c(cc(O)cc4)CC3)cc1)C
InChIKey: SIFNOOUKXBRGGB-UHFFFAOYSA-N
Synonyms: SCHEMBL229432, JSD76229, XDB53356, SB19607
Theoretical properties:
molecular_formula: C30H38N2O2
molecular_weight: 458.6 g/mol
exact_mass: 458.293328459 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 10
heavy_atom_count: 34
topological_polar_surface_area: 44.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A member of the class of tetralins that is 1,2,3,4-tetrahydronaphthalene which is substituted by hydroxy group at position 2 and by a 2-(ethyl{4-[2-(ethylamino)ethyl]benzyl}amino)-4-methoxyphenyl group at position 6<i>R</i>. It is a is an estrogen receptor degrader indicated for the treatment of postmenopausal women or adult men, with ER-positive, HER2-negative, ESR1-mutated advanced or metastatic breast cancer with disease progression following at least one line of endocrine therapy.
Compound: Dihydrojasmone
SMILES: O=C1C(=C(C)CC1)CCCCC
InChIKey: YCIXWYOBMVNGTB-UHFFFAOYSA-N
Synonyms: Dihydrojasmone, 1128-08-1, 3-Methyl-2-pentylcyclopent-2-enone, 2-CYCLOPENTEN-1-ONE, 3-METHYL-2-PENTYL-, FEMA No. 3763, 3-Methyl-2-(n-pentanyl)-2-cyclopenten-1-one, Y953R7PP90, NSC-71928, DTXSID4051584, RefChem:133852, DTXCID8030136, 214-434-5, 3-methyl-2-pentylcyclopent-2-en-1-one, Jasmone, dihydro-, 2-Amyl-3-methyl-2-cyclopenten-1-one, JASMONE,DIHYDRO, MFCD00036480, 2-n-Pentyl-3-methyl-2-cyclopenten-1-one, 3-Methyl-2-pentyl-cyclopent-2-enone, Dihydrojasmone (natural), Tetrahydropyrethrone, EINECS 214-434-5, NSC 71928, BRN 1906471, dihydro-jasmone, UNII-Y953R7PP90, AI3-15185, 3-methyl-2-pentyl-cyclopent-2-en-1-one, SCHEMBL114204, orb1299240, SCHEMBL6922283, CHEMBL3728427, SCHEMBL28264824, FEMA 3763, CHEBI:143730, Dihydrojasmone, analytical standard, HY-N7098, NSC71928, 3-methyl-2-pentyl-2-cyclopentenone, EBC-47407, s5342, AKOS000120530, CCG-266335, Dihydrojasmone, >=98%, stabilized, FG, 2-AMYL-3-METHYL-2-CYCLOPENTENONE, LS-13999, 2-PENTYL-3-METHYL-2-CYCLOPENTENONE, 3-Methyl-2-pentyl-2-cyclopenten-1-one #, DB-003324, CS-0082141, METHYL-2-PENTYL-2-CYCLOPENTEN-1-ONE, NS00012242, ST50407065, EN300-20968, D89856, F234389, Q1225162, Dihydrojasmone;2-Pentyl-3-methyl-2-cyclopenten-1-one, Z104485560, 3- METHYL-2-(N-PENTANYL)-2-CYCLOPENTEN-1-ONE [FHFI], InChI=1/C11H18O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h3-8H2,1-2H
Theoretical properties:
molecular_formula: C11H18O
molecular_weight: 166.26 g/mol
exact_mass: 166.135765193 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 4
heavy_atom_count: 12
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
density: 0.911-0.917
solubility: Soluble in fats; Very slightly soluble in water
Descriptions:
pubchem: 3-methyl-2-pentylcyclopent-2-en-1-one is a cyclic ketone.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Dihydrojasmone is an aroma compound with the chemical formula C11H18O. It has a fruity, jasmine odor with woody and herbal undertones. Perfumery uses include natural green, woody, lavender and bergamot. Dihydrojasmone is found in citrus and in bergamot orange oil. Dihydrojasmone belongs to the family of ketones.
Compound: 698-76-0
SMILES: O=C1OC(CCC1)CCC
InChIKey: FYTRVXSHONWYNE-UHFFFAOYSA-N
Synonyms: 698-76-0, delta-Octanolactone, DELTA-OCTALACTONE, 6-propyloxan-2-one, 2H-Pyran-2-one, tetrahydro-6-propyl-, Tetrahydro-6-propyl-2H-pyran-2-one, FEMA No. 3214, DTXSID5047164, 8AA944C37V, DTXCID3027164, RefChem:585688, 211-820-5, 5-Hydroxyoctanoic acid lactone, 5-Octanolide, delta-octanolide, .delta.-Octalactone, MFCD00144051, 6-Propyltetrahydro-2H-pyran-2-one, d-Octalactone, 6-Propyl-tetrahydropyran-2-one, 5-Hydroxyoctanoic acid .delta.-lactone, 5-Octalactone, 1,5-Octalactone, 5-Propyl-5-hydroxypentanoic acid lactone, delta-Propyl-delta-valerolactone, EINECS 211-820-5, BRN 0111515, 6-propyltetrahydropyran-2-one, UNII-8AA944C37V, _-Octalactone, |_-Octanolactone, .beta.-Octalactone, .delta.-Octanolide, Octanoic acid, 5-hydroxy-, lactone, .delta.-Octanolactone, .delta.-Propylvalerolactone, 5-17-09-00068 (Beilstein Handbook Reference), SCHEMBL310717, orb3023779, DELTA-OCTALACTONE [FCC], delta-Octanolactone, AldrichCPR, CHEMBL3182050, (RS)-.DELTA.-OCTALACTONE, CHEBI:180286, .DELTA.-OCTALACTONE [FHFI], Tox21_302699, LMFA07040017, MSK167557, 6-Propyltetrahydro-2H-pyran-2-one #, AKOS015902477, CS-W018288, EBC-627181, MSK167557-100B, xi-Tetrahydro-6-propyl-2H-pyran-2-one, NCGC00256846-01, AS-56636, CAS-698-76-0, SY050131, 6-propyl-3H-4,5,6-trihydropyran-2-one, NS00013081, O0220, Octanoic acid, 5-hydroxy-, .delta.-lactone, ST50823798, D70795, EN300-817814, delta-Octalactone Solution in Acetone, 100ug/mL, F551702, Q27270106
Theoretical properties:
molecular_formula: C8H14O2
molecular_weight: 142.20 g/mol
exact_mass: 142.099379685 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 10
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
density: 0.994-0.999
Descriptions:
pubchem: Delta-octanolide is a delta-lactone.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Year 698 (DCXCVIII) was a common year starting on Tuesday of the Julian calendar. The denomination 698 for this year has been used since the early medieval period, when the Anno Domini calendar era became the prevalent method in Europe for naming years.
Compound: PD129710
SMILES: O=C(O)C1(C(c2c(c3c(cc(O)cc3)cc2)CC1)CC)C
InChIKey: HMYBVYBHZVQZNH-UHFFFAOYSA-N
Synonyms: PD129710
Theoretical properties:
molecular_formula: C18H20O3
molecular_weight: 284.3 g/mol
exact_mass: 284.14124450 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 21
topological_polar_surface_area: 57.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Allenolic acid
SMILES: O=C(O)CCc1cc2c(cc(O)cc2)cc1
InChIKey: NHGXZNWPADXVOA-UHFFFAOYSA-N
Synonyms: Allenolic acid, 553-39-9, 6-Hydroxy-2-naphthalenepropanoic acid, 2-Naphthalenepropanoic acid, 6-hydroxy-, I2MQT1CC3H, NSC-60458, DTXSID10203823, RefChem:110762, DTXCID40126314, 3-(6-hydroxynaphthalen-2-yl)propanoic acid, 2-Hydroxy-6-naphthalenepropionic acid, 6-Hydroxy-2-naphthalenepropionic acid, 2-Naphthalenepropionic acid, 6-hydroxy-, UNII-I2MQT1CC3H, ALLENOLIC ACID [MI], SCHEMBL151952, SCHEMBL29921611, CHEBI:34529, 6-Hydroxy-2-naphthalinpropionsaure, NSC60458, NSC 60458, AKOS005216421, DB-186348, NS00003191, AMPHIHYDROXYNAPHTHYL-.BETA.-PROPIONIC ACID, Q27116133
Theoretical properties:
molecular_formula: C13H12O3
molecular_weight: 216.23 g/mol
exact_mass: 216.078644241 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 16
topological_polar_surface_area: 57.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Allenolic acid is a member of naphthols.
wikipedia: Allenolic acid, or allenoic acid, is a synthetic, nonsteroidal estrogen discovered in 1947 or 1948 that, although studied clinically, was never marketed. It is an open-ring or seco-analogue of steroidal estrogens like estrone and equilenin. The compound was named after Edgar Allen, one of the pioneers in estrogen research. Although described as an estrogen, allenolic acid probably is totally inactive at the receptor, whereas a derivative, allenestrol (α,α-dimethyl-β-ethylallenolic acid), is reported to be a potent estrogen. Another derivative of allenolic acid (specifically 6-methoxy-allenestrol), methallenestril (brand name Vallestril), is also a potent estrogen and, in contrast to allenolic acid and allenestrol, has been marketed.
SMILES: O/C(=N/c1ccccc1)/Nc2ccccc2
InChIKey: GWEHVDNNLFDJLR-UHFFFAOYSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A member of the class of phenylureas that is urea in which one of the hydrogens of each amino group is replaced by a phenyl group. It is present in coconut milk (<em>Cocos nucifera</em>).
chembl: DIPHENYLUREA is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C1C=C2C(C3C(C4C(C(C(=O)C)(C)CC4)(C)CC3)CC2)(C)CC1
InChIKey: UFIQEZHBGZCWRS-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C22H32O2
molecular_weight: 328.5 g/mol
exact_mass: 328.240230259 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 24
topological_polar_surface_area: 34.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Estradiol monopropionate
SMILES: O=C(Oc1cc2c([C@@H]3[C@H]([C@H]4[C@]([C@@H](O)CC4)(C)CC3)CC2)cc1)CC
InChIKey: FONFXFZWMZJFCD-AGRFSFNASA-N
Synonyms: Estradiol monopropionate, UNII-DS9WS297BV, DS9WS297BV, 1323-33-7, ESTRADIOL MONOPROPIONATE [WHO-DD], RefChem:137919, SCHEMBL547293, Estra-1,3,5(10)-triene-3,17-diol (17beta)-, monopropanoate, 3-propionoxy-17b-hydroxyestra-1,3,5(10)-triene, Q24884514
Theoretical properties:
molecular_formula: C21H28O3
molecular_weight: 328.4 g/mol
exact_mass: 328.20384475 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 24
topological_polar_surface_area: 46.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Estradiol propionate (EP), also known as estradiol monopropionate or estradiol 17β-propionate and sold under the brand names Acrofollin, Akrofollin, and Follhormon, is an estrogen medication and estrogen ester which is no longer marketed. It is the C17β propionate ester of estradiol. EP was provided in an oil solution and was administered by intramuscular injection. The medication was first marketed by 1938 or 1939.
Compound: (Hexane-3,4-diyl)di(4,1-phenylene) dioctanoate
SMILES: O=C(Oc1ccc(C(C(c2ccc(OC(=O)CCCCCCC)cc2)CC)CC)cc1)CCCCCCC
InChIKey: JZMCTYYCJNIOBO-UHFFFAOYSA-N
Synonyms: (Hexane-3,4-diyl)di(4,1-phenylene) dioctanoate
Theoretical properties:
molecular_formula: C34H50O4
molecular_weight: 522.8 g/mol
exact_mass: 522.37091007 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 21
heavy_atom_count: 38
topological_polar_surface_area: 52.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: O(c1ccc(/C(=C(/c2ccc(O)cc2)\CC)/CC)cc1)C
InChIKey: CKMDPZMWUZDKAI-VHEBQXMUSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.