JAZL/ChemGist-CHON huggingface dataset:
Compound: EPIMESTROL
SMILES: O(c1cc2c([C@@H]3[C@H]([C@H]4[C@]([C@H](O)[C@@H](C4)O)(C)CC3)CC2)cc1)C
InChIKey: UHQGCIIQUZBJAE-RRQVMCLOSA-N
Synonyms: EPIMESTROL, 7004-98-0, Org 817, Epimestrolo, Epimestrolum, NSC-55975, 7IVE3SDZ38, ORG-817, NSC55975, Estra-1,3,5(10)-triene-16,17-diol, 3-methoxy-, (16alpha,17alpha)-, RefChem:388956, G03GB03, (1S,10R,11S,13R,14S,15S)-5-methoxy-15-methyltetracyclo(8.7.0.0^(2,7).0^(11,15))heptadeca-2,4,6-triene-13,14-diol, 230-278-0, Stimovul, 3-Methoxy-17-epiestriol, NSC 55975, 3-Methoxyestra-1,3,5(10)-triene-16alpha,17alpha-diol, (8R,9S,13S,14S,16R,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol, Stimuvol, Epimestrolo [DCIT], Epimestrolum [INN-Latin], UNII-7IVE3SDZ38, Epimestrol [USAN:INN:BAN], Estra-1,3,5(10)-triene-16,17-diol, 3-methoxy-, (16.alpha.,17.alpha.)-, DTXSID90859807, UHQGCIIQUZBJAE-RRQVMCLOSA-N, EINECS 230-278-0, EPIMESTROL [MI], EPIMESTROL [INN], Epimestrol (USAN/INN), EPIMESTROL [USAN], EPIMESTROL [MART.], EPIMESTROL [WHO-DD], SCHEMBL554257, CHEMBL2106236, CHEBI:34738, DB13386, NS00080696, D04021, Q5383041, 3-Methoxyestra-1(10),2,4-triene-16alpha,17alpha-diol, 3-Methoxyestra-1,5(10)-triene-16.alpha.,17.alpha.-diol, Estra-1,3,5(10)-triene-16alpha,17alpha-diol, 3-methoxy-, Estra-1,5(10)-triene-16.alpha.,17.alpha.-diol, 3-methoxy-, Estra-1,5(10)-triene-16,17-diol, 3-methoxy-, (16.alpha.,17.alpha.)-
Theoretical properties:
molecular_formula: C19H26O3
molecular_weight: 302.4 g/mol
exact_mass: 302.18819469 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 22
topological_polar_surface_area: 49.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Epimestrol is a steroid. It derives from a hydride of an estrane.
chembl: EPIMESTROL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Epimestrol (INNTooltip International Nonproprietary Name, USANTooltip United States Adopted Name, BANTooltip British Approved Name) (brand names Alene, Stimovul; former developmental code name ORG-817), also known as 3-methoxy-17-epiestriol, is a synthetic, steroidal estrogen and an estrogen ether and prodrug of 17-epiestriol. It has been used as a component of ovulation induction in combination with gonadotropin-releasing hormone.
Compound: Q962705
SMILES: C12(C(C3C(C4C(CCCC4)CC3)CC1)CCC2)C
InChIKey: GRXPVLPQNMUNNX-UHFFFAOYSA-N
Synonyms: Q962705
Theoretical properties:
molecular_formula: C18H30
molecular_weight: 246.4 g/mol
exact_mass: 246.234750957 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 18
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Nomegestrol (acetate)
SMILES: O=C1C=C2C(=CC3C4C(C(OC(=O)C)(C(=O)C)CC4)(C)CCC3C2CC1)C
InChIKey: IIVBFTNIGYRNQY-UHFFFAOYSA-N
Synonyms: Nomegestrol (acetate), HMS5087G08, STL453472, DB-053241, NS00005994, 17-acetyl-6-methyl-3-oxoestra-4,6-dien-17-yl acetate
Theoretical properties:
molecular_formula: C23H30O4
molecular_weight: 370.5 g/mol
exact_mass: 370.21440943 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 27
topological_polar_surface_area: 60.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Nomegestrol acetate (NOMAC), sold under the brand names Lutenyl and Zoely among others, is a progestin medication which is used in birth control pills, menopausal hormone therapy, and for the treatment of gynecological disorders. It is available both alone and in combination with an estrogen. NOMAC is taken by mouth. A birth control implant for placement under the skin was also developed but ultimately was not marketed.
Side effects of NOMAC include menstrual irregularities, headaches, nausea, breast tenderness, and others. NOMAC is a progestin, or a synthetic progestogen, and hence is an agonist of the progesterone receptor, the biological target of progestogens like progesterone. It has some antiandrogenic activity and no other important hormonal activity.
Nomegestrol, a related compound, was patented in 1975, and NOMAC was described in 1983. NOMAC was first introduced for medical use, for the treatment of gynecological disorders and in menopausal hormone therapy, in Europe in 1986. It was subsequently approved in Europe in 2011 as a component of birth control pills. NOMAC is available widely throughout the world. It is not available in the United States or Canada.
Compound: Amixetrine
SMILES: O(C(c1ccccc1)CN2CCCC2)CCC(C)C
InChIKey: ISRODTBNJUAWEJ-UHFFFAOYSA-N
Synonyms: Amixetrine, Amixetrina, 24622-72-8, Amixetrinum, 1-(beta-(Isopentyloxy)phenethyl)pyrrolidine, 7UL287YTPJ, RefChem:112107, N(2-phenyl-2-isoamyloxy)ethylpyrrolidine, 1-[2-(3-methylbutoxy)-2-phenylethyl]pyrrolidine, CERM 898, Amixetrine [INN:DCF], Amixetrinum [INN-Latin], Amixetrina [INN-Spanish], UNII-7UL287YTPJ, Amixetrin, Amixetrine free base, AMIXETRINE [MI], AMIXETRINE [INN], SCHEMBL24191, 898 CERM, CHEMBL2104080, DTXSID10865162, CHEBI:135077, AKOS023249373, N-(2-Phenyl-2-isoamyloxy)ethylpyrrolidine, Pyrrolidine, N-(2-phenyl-2-isoamyloxy)ethyl-, N-(2-PHENYL-2-ISOAMYLOXYETHYL)PYRROLIDINE, Q4746992, 1-(.BETA.-(ISOPENTYLOXY)PHENETHYL)PYRROLIDINE, PYRROLIDINE, 1-(.BETA.-(ISOPENTYLOXY)PHENETHYL)-, PYRROLIDINE, 1-(2-(3-METHYLBUTOXY)-2-PHENYLETHYL)-
Theoretical properties:
molecular_formula: C17H27NO
molecular_weight: 261.4 g/mol
exact_mass: 261.209264485 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 7
heavy_atom_count: 19
topological_polar_surface_area: 12.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Amixetrine is a benzyl ether.
chembl: AMIXETRINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Amixetrine (INN; brand name Somagest; developmental code CERM-898) is a drug that was formerly marketed in France but is now no longer sold. According to various sources it has been said to be an anti-inflammatory, antidepressant, antispasmodic, anticholinergic, antihistamine, and antiserotonergic, but its definitive indications and pharmacology are unclear. The drug was first synthesized in 1969 and was introduced in France in 1972.
Compound: Metaterol
SMILES: Oc1cc(ccc1)C(O)CNC(C)C
InChIKey: LVISWIXSNZQRHA-UHFFFAOYSA-N
Synonyms: Metaterol, 3571-71-9, Metaterolum, KBU4V9QUHY, m-Hydroxy-alpha-((isopropylamino)methyl)benzyl alcohol, RefChem:1067969, 3-Hydroxy-alpha-(((1-methylethyl)amino)methyl)benzenemethanol, 222-678-9, Metaterol [INN], 3-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}phenol, 3-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenol, Isopropylnoradrianol, Metaterolum [Latin], Metaterolum [INN-Latin], EINECS 222-678-9, UNII-KBU4V9QUHY, BRN 2805325, m-Hydroxy-alpha-(isopropylaminomethyl)benzyl alcohol, 3-Hydroxy-alpha-((isopropylamino)methyl)benzylalkohol, S 40045-9, Benzenemethanol, 3-hydroxy-alpha-(((1-methylethyl)amino)methyl)-, 4-13-00-02654 (Beilstein Handbook Reference), SCHEMBL249460, CHEMBL327122, orb3137064, BDBM92679, DTXSID10863209, LVISWIXSNZQRHA-UHFFFAOYSA-N, BENZYL ALCOHOL, m-HYDROXY-alpha-((ISOPROPYLAMINO)METHYL)-, EBC-08086, AKOS006273701, Benzenemethanol, 3-hydroxy-alpha-(((1-methylethyl)amino)methyl)- (9CI), DA-75436, HY-128515, 1-(3-hydroxyphenyl)-2-isopropylaminoethanol, CS-0095019, NS00049204, EN300-4274955, Q6823271, 3-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}phenol, 7, Z1198155517, benzene, 1-hydroxy-3-(1-hydroxy-2-isopropylamino)ethyl-, M-HYDROXY-.ALPHA.-((ISOPROPYLAMINO)METHYL)BENZYL ALCOHOL
Theoretical properties:
molecular_formula: C11H17NO2
molecular_weight: 195.26 g/mol
exact_mass: 195.125928785 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 14
topological_polar_surface_area: 52.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: METATEROL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Metaterol (INNTooltip International Nonproprietary Name), also known as isofenefrine, isopropylnoradrianol, and 3,β-dihydroxy-N-isopropylphenethylamine, is a sympathomimetic and bronchodilator of the phenethylamine family that was never marketed. It is structurally related to norfenefrine, phenylephrine, and etilefrine.
Compound: 2,6-Dihydroxypyridine
SMILES: O=c1[nH]c(O)ccc1
InChIKey: WLFXSECCHULRRO-UHFFFAOYSA-N
Synonyms: 2,6-Dihydroxypyridine, 626-06-2, Pyridine-2,6-diol, 2(1H)-Pyridinone, 6-hydroxy-, 2(1H)-Pyridone, 6-hydroxy-, 54009B6TXP, 6-oxidanyl-1H-pyridin-2-one, CHEBI:17681, DTXSID90211643, 2,6-dihydroxy-pyridine, RefChem:908886, 2,6-DHP, DTXCID20134134, 210-927-4, 6-hydroxy-1H-pyridin-2-one, 6-hydroxy-2-pyridone, MFCD00129028, 2,6-Pyridinediol, 6-Hydroxypyridin-2(1H)-one, 6-Hydroxy-2(1H)-pyridinone, 1-Deazauracil, EINECS 210-927-4, 84753-20-8, UNII-54009B6TXP, 26-Dihydroxypyridine, pyridine, 2,6-dihydroxy-, 2_6-DIHYDROXYPYRIDINE, SCHEMBL128525, SCHEMBL595653, 2 pound not6-Dihydroxypyridine, orb3023786, SCHEMBL1415864, SCHEMBL9012699, SCHEMBL9373095, SCHEMBL9733768, SCHEMBL9776373, 2-HYDROXY-6-PYRIDINONE, CHEMBL3086507, 6-Hydroxy-2(1H)-pyridinone #, DIHYDROXYPYRIDINE, 2,6-, STL290514, XH1156, AKOS006230481, AC-3350, SB52511, AS-31062, PD099111, SY004410, DB-005893, CS-0186522, NS00035095, C03056, F323520, Q4596805, 14346-45-3
Theoretical properties:
molecular_formula: C5H5NO2
molecular_weight: 111.10 g/mol
exact_mass: 111.032028402 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 8
topological_polar_surface_area: 49.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Pyridine-2,6-diol is a dihydroxypyridine.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2,6-dihydroxypyridine 3-monooxygenase (EC 1.14.13.10) is an enzyme that catalyzes the chemical reaction

The four substrates of this enzyme are 2,6-dihydroxypyridine, reduced nicotinamide adenine dinucleotide (NADH), oxygen, and a proton. Its products are 2,3,6-trihydroxypyridine, oxidised NAD+, and water.
The enzyme is a flavin-containing monooxygenase that uses molecular oxygen as oxidant and incorporates one of its atoms into the starting material. The systematic name of this enzyme class is 2,6-dihydroxypyridine,NADH:oxygen oxidoreductase (3-hydroxylating). This enzyme is also called 2,6-dihydroxypyridine oxidase. It uses flavin adenine dinucleotide as a cofactor.
Compound: Turosteride
SMILES: O=C1N([C@H]2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@@H](C(=O)N(C(=O)NC(C)C)C(C)C)CC4)(C)CC3)CC2)(C)CC1)C
InChIKey: WMPQMBUXZHMEFZ-YJPJVVPASA-N
Synonyms: Turosteride, 137099-09-3, turosterida, LU1LTK666W, FCE 26073, FCE-26073, DTXSID001029394, 1,3-Diisopropyl-1-((4-methyl-3-oxo-4-aza-5alpha-androstan-17beta-yl)carbonyl)urea, turosteridum, RefChem:192583, DTXCID601514658, 1-(4-methyl-3-oxo-4-aza-5 alpha-androstane-17 beta-carbonyl)-1,3-diisopropylurea, Turosteride [INN], UNII-LU1LTK666W, Turosterid, (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide, fce26073, SCHEMBL62002, orb1737788, CHEMBL1908332, CHEBI:231145, BDBM50369339, TS-09589, HY-105217, CS-0025379, NS00126365, Q4000706, (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-]quinoline-1-carboxamide, 1,3-DIISOPROPYL-1-((4-METHYL-3-OXO-4-AZA-5.ALPHA.-ANDROSTAN-17.BETA.-YL)CARBONYL)UREA
Theoretical properties:
molecular_formula: C27H45N3O3
molecular_weight: 459.7 g/mol
exact_mass: 459.34609231 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 33
topological_polar_surface_area: 69.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Turosteride is a 3-hydroxy steroid. It has a role as an androgen.
chembl: TUROSTERIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Turosteride (FCE-26,073) is a selective inhibitor of the enzyme 5α-reductase which was under investigation by GlaxoSmithKline for the treatment of benign prostatic hyperplasia (BPH), but was never marketed. Similarly to finasteride, turosteride is selective for the type II isoform of 5α-redcutase, with about 15-fold selectivity for it over type I isoform of the enzyme. In animal studies it has been shown to inhibit prostate size and retard tumor growth. It may also be useful for the treatment of acne and hair loss.
Compound: Nepetin
SMILES: O=c1c2c(O)c(OC)c(O)cc2oc(c1)-c3cc(O)c(O)cc3
InChIKey: FHHSEFRSDKWJKJ-UHFFFAOYSA-N
Synonyms: Nepetin, 6-Methoxyluteolin, 520-11-6, EUPAFOLIN, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one, I3O7LF3GED, 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-, Flavone, 3',4',5,7-tetrahydroxy-6-methoxy-, NSC-122416, DTXSID10199959, RefChem:36171, DTXCID20122450, 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one, MFCD00017430, CHEMBL172350, NSC122416, SMR000440634, UNII-I3O7LF3GED, Nepetin (Standard), NSC 122416, MLS000728561, MLS000877025, SCHEMBL828390, MEGxp0_000458, orb1297523, orb3139245, 6-hydroxyluteolin-6-methylether, SCHEMBL29532029, SCHEMBL29915043, SCHEMBL29929325, ACon1_000516, BDBM23412, cid_5317284, HY-N2572R, WLZ4712, FHHSEFRSDKWJKJ-UHFFFAOYSA-N, REGID_for_CID_5317284, GLXC-14455, HMS2218H11, HY-N2572, LMPK12111230, 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4H-1-benzopyran-4-one, AKOS016009654, EBC-466074, 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy- (9CI), NCGC00163594-01, NCGC00163594-02, NCGC00169005-01, AC-35115, FE146185, Flavone,4',5,7-tetrahydroxy-6-methoxy-, MS-24651, ST081374, DB-052058, CS-0022909, NS00097277, F17725, SR-01000777526, 5,7,3',4'-TETRAHYDROXY-6-METHOXY FLAVONE, Q3347189, SR-01000777526-3, BRD-K05728858-001-01-7, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-chromen-4-one, 4H-1-Benzopyran-4-one,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-, 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one #, 2-[3,4-bis(oxidanyl)phenyl]-6-methoxy-5,7-bis(oxidanyl)chromen-4-one
Theoretical properties:
molecular_formula: C16H12O7
molecular_weight: 316.26 g/mol
exact_mass: 316.05830272 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 2
heavy_atom_count: 23
topological_polar_surface_area: 116 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: EUPAFOLIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Nepetin is the 6-methoxy derivative of the pentahydroxyflavone 6-hydroxyluteolin, an O-methylated flavone. It can be found in Eupatorium ballotaefolium.
Compound: 319425-66-6
SMILES: O=c1nc2oc(-c3ccc(CCCCC)cc3)cc2cn1[C@@H]4O[C@H](CO)[C@H](C4)O
InChIKey: MFGSDSRTGUVZQG-DFQSSKMNSA-N
Synonyms: 319425-66-6, CF-1743, Cf1743, 5XGI48Q2DH, Cf 1743, DTXSID60185781, RefChem:124742, DTXCID00108272, UNII-5XGI48Q2DH, 3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-2-one, Furo[2,3-d]pyrimidin-2(3H)-one,3-(2-deoxy-b-D-erythro-pentofuranosyl)-6-(4-pentylphenyl)-, CF 1743-d7 (Major), MFGSDSRTGUVZQG-DFQSSKMNSA-N, CHEMBL344738, orb1700885, SCHEMBL17709503, UMA42566, BDBM50481116, AKOS040748112, 3-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-2(3H)-one, TS-08495, Q5427311, (2R,4S,5R)(4-hydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-2(3H)-one, 3-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-2(3H)-one, 3-(2-deoxy-beta-D-erythro-pentofuranosyl)-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-2(3H)-one, 3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-2-one, 6-(4-Pentyl-phenyl)-3-((2R,4S,5R)-4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-3H-furo[2,3-d]pyrimidin-2-one, FURO(2,3-D)PYRIMIDIN-2(3H)-ONE, 3-(2-DEOXY-.BETA.-D-ERYTHRO-PENTOFURANOSYL)-6-(4-PENTYLPHENYL)-
Theoretical properties:
molecular_formula: C22H26N2O5
molecular_weight: 398.5 g/mol
exact_mass: 398.18417193 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 7
heavy_atom_count: 29
topological_polar_surface_area: 91.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: CF1743 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 319001 through 320000, 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: Pitrazepin
SMILES: n1nc2-c3c(cccc3)Cc4c(-n2c1N5CCNCC5)cccc4
InChIKey: GXFWOMYQHNODFA-UHFFFAOYSA-N
Synonyms: Pitrazepin, 90685-01-1, 4KHA9U8INV, 3-(Piperazinyl)-1-9H-dibenz(c,f)triazolo(4,5-a)azepin, DTXSID90238239, 9H-Dibenzo(c,f)-1,2,4-triazolo(4,3-a)azepine, 3-(1-piperazinyl)-, ((3S)-3-amino-3-carboxy-propyl)-dimethyl-sulfonium, [(3S)-3-amino-3-carboxy-propyl]-dimethyl-sulfonium, 9H-Dibenzo[c,f]-1,2,4-triazolo[4,3-a]azepine, 3-(1-piperazinyl)-, RefChem:910871, DTXCID60160730, 3-(1-Piperazinyl)-9H-dibenzo(c,f)-1,2,4-triazolo(4,3-a)azepine, PITRAZEPINE, 3-piperazin-1-yl-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene, 3-(Piperazin-1-yl)-9H-dibenzo[c,f][1,2,4]triazolo[4,3-a]azepine, AC1L3SS8, UNII-4KHA9U8INV, CHEMBL59190, orb1741081, SCHEMBL5888842, CHEBI:34926, Q7199030
Theoretical properties:
molecular_formula: C19H19N5
molecular_weight: 317.4 g/mol
exact_mass: 317.16404563 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 24
topological_polar_surface_area: 46 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Pitrazepin is a N-arylpiperazine.
chembl: PITRAZEPINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Pitrazepin is a competitive GABAA and glycine receptor antagonist. It has been used to study insect and snail nervous systems in scientific research.
CNS Rev:
Compound: ETHYL PROPIONATE
SMILES: O=C(OCC)CC
InChIKey: FKRCODPIKNYEAC-UHFFFAOYSA-N
Synonyms: ETHYL PROPIONATE, Ethyl propanoate, 105-37-3, Propanoic acid, ethyl ester, Propionic ether, Propionic ester, Propionic acid, ethyl ester, Propionate d'ethyle, FEMA No. 2456, Ethylester kyseliny propionove, AT9K8FY49U, DTXSID1040110, NSC-8848, DTXCID9020110, CHEBI:41330, RefChem:5815, 203-291-4, Ethylpropionate, Propionic acid ethyl ester, Ethyl n-propionate, MFCD00009308, NSC 8848, Propionic acid-ethyl ester, Ethyl ester of propanoic acid, Propanoic acid ethyl ester, Ethyl Propionate(Propionic Acid Ethyl Ester), WE(2:0/3:0), ethylpropanoate, Ethyl propionate (natural), Propionate d'ethyle [French], HSDB 5366, EINECS 203-291-4, UN1195, UNII-AT9K8FY49U, Ethylester kyseliny propionove [Czech], BRN 0506287, AI3-24354, ethyl proprionate, n-Ethyl propanoate, Ethyl propionate, 99%, C2H5COOC2H5, propionic acid ethyl ester-, SCHEMBL16045, SCHEMBL50458, SCHEMBL50523, SCHEMBL81368, 4-02-00-00705 (Beilstein Handbook Reference), WLN: 2VO2, CHEMBL44115, ETHYL PROPIONATE [MI], SCHEMBL126507, ETHYL PROPIONATE [FCC], SCHEMBL4499955, SCHEMBL4883389, ETHYL PROPIONATE [FHFI], SCHEMBL15407577, FEMA 2456, MSK6712, NSC8848, HY-Y0812, Tox21_301081, Ethyl propionate, analytical standard, LMFA07010411, SBB060312, STL280279, AKOS003216229, AKOS008947789, EBC-627107, Ethyl propionate, >=97%, FCC, FG, UN 1195, NCGC00248281-01, NCGC00254982-01, CAS-105-37-3, FE159333, LS-13076, DB-040613, NS00012457, P0505, ST51046524, EN300-16126, Ethyl propionate, natural, >=97%, FCC, FG, Ethyl propionate [UN1195]  [Flammable liquid], F094216, Q2740687, Ethyl propionate LBG-29964, LBG-29965 battery grade, F0001-0104, Propionic acid-ethyl ester 1000 microg/mL in Acetonitrile, InChI=1/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H
Theoretical properties:
molecular_formula: C5H10O2
molecular_weight: 102.13 g/mol
exact_mass: 102.068079557 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 7
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
odor: REMINISCENT OF RUM & PINEAPPLE
boiling_point: 210 °F at 760 mmHg (USCG, 1999)
melting_point: -99 °F (USCG, 1999)
density: 0.891 (USCG, 1999) - Less dense than water; will float
solubility: SOLUBLE IN MOST ORGANIC SOLVENTS
flash_point: 54 °F (USCG, 1999)
vapor_pressure: 35.9 [mmHg]
Descriptions:
pubchem: Ethyl propionate is a propanoate ester of ethanol. It has a role as a metabolite.
chebi: A propanoate ester of ethanol.
chembl: ETHYL PROPIONATE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Ethyl propionate is an organic compound with formula C2H5O2CCH2CH3. It is the ethyl ester of propionic acid. It is a colorless volatile liquid with a pineapple-like odor. Some fruits such as kiwis and strawberries contain ethyl propionate in small amounts.