JAZL/ChemGist-CHON huggingface dataset:
Compound: Gepefrine
SMILES: Oc1cc(ccc1)C[C@@H](N)C
InChIKey: WTDGMHYYGNJEKQ-ZETCQYMHSA-N
Synonyms: Gepefrine, 18840-47-6, gepefrina, Gepefrin, V51RRX51VH, DTXSID60172191, d-alpha-Methyl-m-tyramine, gepefrinum, 3-hydroxyamphetamine, RefChem:142952, alpha-methyl-meta-tyramine, DTXCID7094682, C01CA15, 3-[(2S)-2-aminopropyl]phenol, Gepefrine [INN], (S)-3-(2-AMINOPROPYL)PHENOL, MFCD20458539, D-.alpha.-methyl-m-tyramine, Gepefrine (INN), (+)-(S)-m-(2-Aminopropyl)phenol, UNII-V51RRX51VH, GEPEFRINE [MI], Metaraminol Impurity 50, GEPEFRINE [WHO-DD], SCHEMBL149774, orb3137129, CHEMBL3989731, DB13703, (+)-(S)-m-(2-Aminopropyl)-phenol., DA-73702, SY410349, HY-107354, CS-0028203, NS00005661, PHENOL, 3-((2S)-2-AMINOPROPYL)-, PHENOL, 3-(2-AMINOPROPYL)-, (S)-, D07150, EN300-1847493, PHENOL, M-(2-AMINOPROPYL)-, (S)-(+)-, (.ALPHA.-S)-(+)-.ALPHA.-METHYL-M-TYRAMINE, Q23714168
Theoretical properties:
molecular_formula: C9H13NO
molecular_weight: 151.21 g/mol
exact_mass: 151.099714038 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 11
topological_polar_surface_area: 46.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: GEPEFRINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Gepefrine, also known as 3-hydroxyamphetamine or α-methyl-meta-tyramine and sold under the brand names Pressionorm and Wintonin, is a sympathomimetic medication used as an antihypotensive agent which has been marketed in Germany.
Compound: Prenalterol
SMILES: O(c1ccc(O)cc1)C[C@@H](O)CNC(C)C
InChIKey: ADUKCCWBEDSMEB-NSHDSACASA-N
Synonyms: Prenalterol, 57526-81-5, (-)-Prenalterol, Prenalterolum, 4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenol, M4G34404CX, DTXSID8023507, Phenol, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-, (S)-, 4-[(2S)-2-hydroxy-3-(isopropylamino)propoxy]phenol, Phenol, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-, A Ba C 50,005, 4-((2S)-2-hydroxy-3-(isopropylamino)propoxy)phenol, 4-((2S)-2-hydroxy-3-(propan-2-ylamino)propoxy)phenol, RefChem:868475, ABaC50,005, C01CA13, KWD2033, DTXCID201508621, H8062, H13322, 260-791-5, (S)-4-(2-Hydroxy-3-(isopropylamino)propoxy)phenol, Prenalterol [INN:BAN], Prenalterolum [INN-Latin], EINECS 260-791-5, PHENOL METABOLITE, (S)-Prenalterol, Hyprenan, (+/-)-Prenalterol, BRN 5740338, (-)-(S)-1-(p-Hydroxyphenoxy)-3-(isopropylamino)-2-propanol, UNII-M4G34404CX, (S)-4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)phenol, 4-[(2S)-2-Hydroxy-3-[(1-methylethyl)amino]propoxy]phenol, PRENALTEROL [MI], GlyTouCan:G73593MN, PRENALTEROL [INN], GTPL537, PRENALTEROL [WHO-DD], SCHEMBL249753, CHEBI:8391, orb1701771, CHEMBL1160714, G73593MN, BDBM50421716, DB13777, FP27157, HY-112071, CS-0043280, NS00033741, C07533, Q7240518, Prenalterol is known as a beta1 adrenoreceptor agonist., 4-{(2S)-2-Hydroxy-3-[(propan-2-yl)amino]propoxy}phenol, (S)-1-(4-hydroxyphenoxy)-3-(1-methylethyl)amino-2-propanol
Theoretical properties:
molecular_formula: C12H19NO3
molecular_weight: 225.28 g/mol
exact_mass: 225.13649347 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 16
topological_polar_surface_area: 61.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Prenalterol is an aromatic ether.
chembl: PRENALTEROL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Prenalterol, sold under the brand name Hyprenan, is a sympathomimetic agent and cardiac stimulant which acts as a β1-adrenergic receptor partial agonist and is used in the treatment of heart failure. It has selectivity for the β1-adrenergic receptor. Its partial agonist activity or intrinsic sympathomimetic activity is about 60%. It is said to have much greater impact on myocardial contractility than on heart rate. The drug has been marketed in Denmark, Norway, and Sweden.
Compound: Dimethophrine
SMILES: O(c1c(O)c(OC)cc(c1)C(O)CNC)C
InChIKey: ZKGDBJAHIIXDDW-UHFFFAOYSA-N
Synonyms: Dimethophrine, 1-(4-Hydroxy-3,5-dimethoxyphenyl)-2-methylaminoethanol, RefChem:920290, Dimetofrine, 22950-29-4, Anassicol, dimetrophine, 4-[1-hydroxy-2-(methylamino)ethyl]-2,6-dimethoxyphenol, Dimetofrina, Dimetofrine [INN], BOM1J10QQM, 1-(3,5-Dimethoxy-4-hydroxyphenyl)-2-(methylamino)ethanol, Dimetofrine (INN), Anassicol; Dimethophrine; Dimetrophine, Dimetofrinum, UNII-BOM1J10QQM, Dimetofrinum [INN-Latin], Dimetofrina [INN-Spanish], DTXSID60865076, ZKGDBJAHIIXDDW-UHFFFAOYSA-N, EINECS 245-348-6, DIMETOFRINE [MI], DIMETOFRINE [WHO-DD], SCHEMBL309475, CHEMBL2105040, CHEBI:134932, 4-Hydroxy-3,5-dimethoxy-alpha-[(methylamino)methyl]benzenemethanol, Benzenemethanol, 4-hydroxy-3,5-dimethoxy-alpha-((methylamino)methyl)-, Benzyl alcohol, 4-hydroxy-3,5-dimethoxy-alpha-((methylamino)methyl)-, DB13494, NS00048132, D07149, EN300-1858331, Q5277352, 4-Hydroxy-3,5-dimethoxy-alpha-((methylamino)methyl)benzyl alcohol, 4-HYDROXY-3,5-DIMETHOXY-.ALPHA.-((METHYLAMINO)METHYL)BENZYL ALCOHOL, BENZYL ALCOHOL, 4-HYDROXY-3,5-DIMETHOXY-.ALPHA.-((METHYLAMINO)METHYL)-
Theoretical properties:
molecular_formula: C11H17NO4
molecular_weight: 227.26 g/mol
exact_mass: 227.11575802 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 5
heavy_atom_count: 16
topological_polar_surface_area: 71 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Dimetofrine is a member of phenols and a member of methoxybenzenes.
chembl: DIMETOFRINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: 2,6-Dimethoxybenzoquinone (2,6-DMBQ) is a chemical compound, classified as a benzoquinone, that has been found in Rauvolfia vomitoria and in Tibouchina pulchra.
Compound: Ocinaplon
SMILES: O=C(c1ncccc1)c2c3nccc(n3nc2)-c4ccncc4
InChIKey: OQJFBUOFGHPMSR-UHFFFAOYSA-N
Synonyms: Ocinaplon, 96604-21-6, Ocinaplone, 2H6KVC5E76, CL-273547, CL 273,547, DTXSID00242362, 4-[3-(pyridine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]pyridine, ocinaplonum, 4-(3-(pyridine-2-carbonyl)pyrazolo(1,5-a)pyrimidin-7-yl)pyridine, 4-(3-((pyridin-2-yl)carbonyl)pyrazolo(1,5-a)pyrimidin-7-yl)pyridine, 4-{3-[(pyridin-2-yl)carbonyl]pyrazolo[1,5-a]pyrimidin-7-yl}pyridine, RefChem:855394, DTXCID00164853, PYRIDIN-2-YL-[7-PYRIDIN-4-YL-PYRAZOLE[1,5-A]PYRIMIDIN-3-YL]METHANONE, pyridin-2-yl(7-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl)methanone, pyridin-2-yl-(7-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methanone, MFCD00864695, Methanone, 2-pyridinyl[7-(4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]-, 2-Pyridyl 7-(4-pyridyl)pyrazolo(1,5-a)pyrimidin-3-yl ketone, Methanone, 2-pyridinyl(7-(4-pyridinyl)pyrazolo(1,5-a)pyrimidin-3-yl)-, Methanone, 2-pyri(dinyl(7-(4-pyridinyl)pyrazolo(1,5-a)pyrimidin-3-yl)-, Ocinaplon [USAN:INN], C17H11N5O, CL 273547, Ocinaplon (USAN/INN), UNII-2H6KVC5E76, 2-Pyridyl 7-(4-pyridyl)pyrazolo[1,5-a]pyrimidin-3-yl ketone, 2-Pyridinyl(7-(4-pyridinyl)pyrazolo(1,5-a)pyrimidin-3-yl)methanone, DOV-273547, OCINAPLON [INN], OCINAPLON [USAN], SCHEMBL122652, GTPL4277, orb1305726, CHEMBL2105199, GLXC-01849, AKOS024458146, METHANONE,2-PYRIDINYL[7-(4-PYRIDINYL)PYRAZOLO[1,5-A]PYRIMIDIN-3-YL]-, CS-W001692, DB06529, HY-W001692, NCGC00370957-01, AS-72567, DA-56373, NS00068111, D02617, Q2013712, BRD-K92581468-001-01-6, 2-pyridyl-[7-(4-pyridyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone, (Pyridin-2-yl)[7-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
Theoretical properties:
molecular_formula: C17H11N5O
molecular_weight: 301.30 g/mol
exact_mass: 301.09635999 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 23
topological_polar_surface_area: 73 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: OCINAPLON is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Ocinaplon is an anxiolytic drug in the pyrazolopyrimidine family of drugs. Other pyrazolopyrimidine drugs include zaleplon and indiplon.
Ocinaplon has a similar pharmacological profile to the benzodiazepine family of drugs, but with mainly anxiolytic properties and relatively little sedative or amnestic effect.
Compound: PANADIPLON
SMILES: O=c1n(c2c(cccc2)n3c1c(nc3)-c4noc(n4)C5CC5)C(C)C
InChIKey: ZGEGOFCLSWVVKG-UHFFFAOYSA-N
Synonyms: PANADIPLON, 124423-84-3, Panadiplonum, Panadiplone, FG-10571, V4PW0S7ZP7, RefChem:928548, 3-(5-cyclopropyl-1,2,4-oxadiazol 3-yl)-5-(1-methylethyl)imidazo(1,5-a)quinoxalin-4(5H)-one, U-78875, Panadiplon (U-78875), 3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-propan-2-ylimidazo[1,5-a]quinoxalin-4-one, CHEMBL279867, Imidazo[1,5-a]quinoxalin-4(5H)-one, 3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-(1-methylethyl)-, 3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-isopropylimidazo[1,5-a]quinoxalin-4(5H)-one, 3-(5-Cyclopropyl-1,2,4-oxadiazol-3-yl)-5-isopropylimidazo(1,5-a)quinoxalin-4(5H)-one, Imidazo(1,5-a)quinoxalin-4(5H)-one, 3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-(1-methylethyl)-, Panadiplon [USAN:INN], Panadiplone [INN-French], Panadiplonum [INN-Latin], UNII-V4PW0S7ZP7, FG 10571, PANADIPLON [INN], Panadiplon (USAN/INN), PANADIPLON [USAN], SCHEMBL123304, orb1699722, DTXSID40869698, BDBM50048837, AKOS015904452, DA-56577, TS-08601, HY-106851, CS-0026726, NS00127179, D05346, Q7129767, 3-(5-Cyclopropyl-[1,2,4]oxadiazol-3-yl)-5-isopropyl-5H-imidazo[1,5-a]quinoxalin-4-one, 3-(5-CYCLOPROPYL-1,2,4-OXADIAZOL-3-YL)-5-(1-METHYLETHYL)-IMIDAZO(1,5-A)QUINOXALIN-4(5H)-ONE, 3-(5-Cyclopropyl-1,2,4-oxadiazol-3-yl)-5-(propan-2-yl)imidazo[1,5-a]quinoxalin-4(5H)-one
Theoretical properties:
molecular_formula: C18H17N5O2
molecular_weight: 335.4 g/mol
exact_mass: 335.13822480 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 25
topological_polar_surface_area: 77.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: PANADIPLON is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Panadiplon (U-78875) is an anxiolytic drug with a novel chemical structure that is not closely related to other drugs of this type. It has a similar pharmacological profile to the benzodiazepine family of drugs, but with mainly anxiolytic properties and relatively little sedative or amnestic effect, and so is classified as a nonbenzodiazepine anxiolytic.
Panadiplon acts as a high-affinity GABAA receptor partial agonist, but despite showing a useful effects profile of a potent anxiolytic with little sedative effects, panadiplon was discontinued from clinical development for use in humans after showing evidence of liver damage in both animals and human trials. Panadiplon however continues to be used in animal research, mainly as a subtype-selective reference drug to compare other GABAA agonists against.
SMILES: O=C(N([C@H]1[C@@H]2Oc3c(O)ccc4c3[C@]25[C@](O)([C@H](N(CC6CC6)CC5)C4)CC1)C)/C=C/c7cocc7
InChIKey: XGZZHZMWIXFATA-UEZBDDGYSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: NALFURAFINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
Compound: D-Threitol
SMILES: O[C@@H]([C@H](O)CO)CO
InChIKey: UNXHWFMMPAWVPI-QWWZWVQMSA-N
Synonyms: D-Threitol, 2418-52-2, (2R,3R)-butane-1,2,3,4-tetrol, D-threo-tetritol, CHEBI:48300, DTXSID801336604, RefChem:130685, GlyTouCan:G71815PL, DTXCID201474903, G71815PL, ((2R,3R)-2,3,4-tribenzoyloxybutyl) benzoate, Threitol, (2R,3R)-butane-1,2,3,4-tetraol, 7493-90-5, Threitol, D-, 1,2,3,4-Butanetetrol, [R-(R*,R*)]-, (2R,3R)-1,2,3,4-Butanetetrol, 6DN82XBT5M, 1,2,3,4-Butanetetrol, (2R,3R)-, 1,2,3,4-Butanetetrol, (R-(R*,R*))-, MFCD00067036, rel-(2R,3R)-butane-1,2,3,4-tetraol, DL-1,2,3,4-Butanetetrol, UNII-6DN82XBT5M, Threit, DTXSID801016717, (-)-Threitol, D-Threitol, 99%, DL-Threitol, 97%, Epitope ID:114709, SCHEMBL17766, orb1301987, orb1309793, UNXHWFMMPAWVPI-QWWZWVQMSA-N, (R*,R*)-1,2,3,4-Butanetetrol, AKOS027320419, CS-W013562, EBC-617004, FT76625, HY-W012846, MT03950, 1,2,3,4-Butanetetrol, (R*,R*)-, rel-(2R,3R)-1,2,3,4-Butanetetrol, AS-61771, DB-009731, C16884, F85623, T10942, Q415347, D-Threitol, >=98.0% (sum of enantiomers, TLC), 082CB5C6-FE44-4BE0-BEE0-8575D840C94A, 3VB
Theoretical properties:
molecular_formula: C4H10O4
molecular_weight: 122.12 g/mol
exact_mass: 122.05790880 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 8
topological_polar_surface_area: 80.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: D-threitol is the D-enantiomer of threitol. It has a role as a human metabolite. It is an enantiomer of a L-threitol.
chebi: The <small>D</small>-enantiomer of threitol.
wikipedia: Threitol is the chiral four-carbon sugar alcohol with the molecular formula C4H10O4.  It is primarily used as an intermediate in the chemical synthesis of other compounds. It exists in the enantiomorphic forms D-threitol and L-threitol, the reduced forms of D- and L-threose. It is the diastereomer of erythritol, which is used as a sugar substitute.
In living organisms, threitol is found in the edible fungus Armillaria mellea.
It serves as a cryoprotectant (antifreeze agent) in the Alaskan beetle Upis ceramboides.
Compound: Canrenoic acid
SMILES: O=C1C=C2C=C[C@H]3[C@H]4[C@]([C@](O)(CCC(=O)O)CC4)(C)CC[C@@H]3[C@@]2(C)CC1
InChIKey: PBKZPPIHUVSDNM-WNHSNXHDSA-N
Synonyms: Canrenoic acid, 4138-96-9, Acido canrenoico, Acide canrenoique, Acidum canrenoicum, 87UG89VA9K, DTXSID5022726, 17beta-hydroxy-3-oxo-21a-homopregna-4,6-dien-21a-oic acid, CHEBI:50156, 3-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid, 17 Hydroxy 3 Oxo 17alpha Pregna 4,6 Diene 21 Carboxylic Acid, 17-Hydroxy-3-oxo-17alpha-pregna-4,6-diene-21-carboxylic acid, Acid, Canrenoic, 3-((8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-17-yl)propanoic acid, 3-((8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoic acid, Kalium Can. Ratiopharm, RefChem:123245, DTXCID602726, Acid, 17-Hydroxy-3-Oxo-17alpha-Pregna-4,6-Diene-21-Carboxylic, 223-963-0, Canrenoate, 3-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid, Aladiene, Pregna-4,6-diene-21-carboxylic acid, 17-hydroxy-3-oxo-, (17alpha)-, Canrenoic Acid [INN:BAN], UNII-87UG89VA9K, Canrenoinsaure, Acide canrenoique [INN-French], Acido canrenoico [INN-Spanish], Acidum canrenoicum [INN-Latin], potassium-canrenoate, EINECS 223-963-0, Prestwick0_000148, Prestwick1_000148, Prestwick2_000148, Prestwick3_000148, BSPBio_000256, CANRENOIC ACID [INN], SCHEMBL636758, SPBio_002195, BPBio1_000282, CANRENOIC ACID [WHO-DD], CHEMBL1616951, EBC-26721, LMST02030154, DB09015, 3-[(1R,3aS,3bR,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]propanoic acid, NS00003502, EN300-19767622, BRD-K46556543-001-01-4, BRD-K46556543-237-03-0, BRD-K46556543-237-09-7, BRD-K46556543-237-10-5, Q39045292, 3-[(1R,3aS,3bR,9aR,9bS,11aS)-1-Hydroxy-9a,11a-dimethyl-7-oxo-2,3,3a,3b,7,8,9,9a,9b,10,11,11a-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]propanoic acid
Theoretical properties:
molecular_formula: C22H30O4
molecular_weight: 358.5 g/mol
exact_mass: 358.21440943 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 26
topological_polar_surface_area: 74.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Canrenoic acid is a monocarboxylic acid, a steroid acid and a 3-oxo-Delta(4) steroid. It is a conjugate acid of a canrenoate.
chembl: CANRENOATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Canrenoic acid is a synthetic steroidal antimineralocorticoid which was never marketed.
Compound: UREA NITRATE
SMILES: O=[N+](O)[O-].O=C(N)N
InChIKey: AYTGUZPQPXGYFS-UHFFFAOYSA-N
Synonyms: UREA NITRATE, 124-47-0, Acidogen nitrate, Urea mononitrate, Urea, mononitrate, Urea nitrate (wet), DHJ35702MG, urea nitrate (1:1), RefChem:193237, 204-703-5, nitric acid;urea, MFCD00054386, UNII-DHJ35702MG, urea nitrogen, HSDB 1021, EINECS 204-703-5, UN0220, UN1357, UREA NITRATE [MI], UREA NITRATE [HSDB], CH5N3O4, SCHEMBL237222, DTXSID60924672, AAA12447, EINECS 241-672-7, Carbamimidic acid--nitric acid (1/1), Urea nitrate (wetted with ca. 20% water), NS00079007, U0015, Q424712, Urea nitrate, wetted with not <20% water, by mass, Urea nitrate, dry or wetted with < 20% water, by mass, Urea nitrate, dry or wetted with <20% water, by mass, Urea nitrate, dry or wetted with <20% water, by mass [UN0220]  [Explosive 1.1D], Urea nitrate, wetted with not <20% water, by mass [UN1357]  [Flammable solid]
Theoretical properties:
molecular_formula: CH5N3O4
molecular_weight: 123.07 g/mol
exact_mass: 123.02800565 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 8
topological_polar_surface_area: 135 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 2
Physical properties:
physical_state: Monoclinic leaflets from water
color: Monoclinic leaflets from water
odor: Odorless
melting_point: 152 °C (decomposes)
density: 1.690 g/cu cm at 20 °C
solubility: In alcohol, 1.35 g/100 g at 0 °C, 8.84 g/100 g at 65.3 °C
Descriptions:
wikipedia: Urea nitrate is a fertilizer-based high explosive with the  chemical formula of CH5N3O4 (or (NH2)2COHNO3) that has been used in improvised explosive devices in Afghanistan, Pakistan, Iraq, and various terrorist acts elsewhere in the world such as in the 1993 World Trade Center bombings.
Compound: QH-II-66
SMILES: O=C1N(c2c(cc(C#C)cc2)C(=NC1)c3ccccc3)C
InChIKey: FESCSZDQOFYRDR-UHFFFAOYSA-N
Synonyms: QH-II-66, 183239-39-6, PKW6UCK55B, 7-Ethynyl-1,3-dihydro-1-methyl-5-phenyl-2H-1,4-benzodiazepin-2-one, DTXSID70431640, RefChem:178005, DTXCID60382470, UNII-PKW6UCK55B, 2H-1,4-Benzodiazepin-2-one, 7-ethynyl-1,3-dihydro-1-methyl-5-phenyl-, CHEMBL174535, SCHEMBL2871536, SCHEMBL29588960, BDBM50083894, NSC787900, PDSP1_001782, PDSP2_001765, NSC-787900, Q7265454, 7-ethynyl-1-methyl-5-phenyl-1H-benzo[e][1,4]diazepin-2(3H)-one, 7-Ethynyl-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one, 7-Ethynyl-1-methyl-5-phenyl-1,3-dihydro-benzo[e][1,4]diazepin-2-one(Q-II-66)
Theoretical properties:
molecular_formula: C18H14N2O
molecular_weight: 274.3 g/mol
exact_mass: 274.110613074 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 21
topological_polar_surface_area: 32.7 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: QH-II-66 (QH-ii-066) is a sedative drug which is a benzodiazepine derivative. It produces some of the same effects as other benzodiazepines, but is much more selective than most other drugs of this class and so produces somewhat less sedation and ataxia than other related drugs such as diazepam and triazolam, although it still retains anticonvulsant effects.
QH-ii-066 is a highly subtype-selective GABAA agonist which was designed to bind selectively to the α5 subtype of GABAA receptors.
The α5 subtype (and to a lesser extent the α1 subtype) of GABAA are two of the most important targets in the brain that produce the effects of alcohol, and so one of the purposes for which QH-ii-066 was developed was to reproduce the GABAergic effects of alcohol separately from its other actions.
QH-ii-066 replicates some of the effects of alcohol, such as sedation and ataxia, but does not increase appetite, as this effect seems to be produced by the α1 subtype of GABAA rather than α5. The inverse agonist Ro15-4513, which blocks the α5 subtype of GABAA, reverses the effects of alcohol, suggesting that this subtype is also important in producing the subjective effects of alcohol intoxication.
Compound: Phenomorphan
SMILES: Oc1cc2c(C[C@H]3N(CCc4ccccc4)CC[C@]25[C@H]3CCCC5)cc1
InChIKey: CFBQYWXPZVQQTN-QPTUXGOLSA-N
Synonyms: Phenomorphan, Phenomorphane, Fenomorfano, 468-07-5, NIH 7274, Phenomorphanum, Fenomorfano [INN-Spanish], Phenomorphane [INN-French], Phenomorphanum [INN-Latin], Phenomorphan [INN:BAN:DCF], 3-HYDROXY-N-PHENETHYLMORPHINAN, MCL 112, Morphinan, 3-hydroxy-N-phenethyl-, EINECS 207-403-2, UNII-26HXE4B73P, 26HXE4B73P, IDS-NP-009, PHENOMORPHAN [MI], PHENOMORPHAN [INN], Morphinan-3-ol, 17-phenethyl-, (-)-, DTXSID70878657, 2H-10,4a-Iminoethanophenanthren-6-ol, 1,3,4,9,10,10a,hexahydro-11-phenethyl-, Phenomorphan (INN), Fenomorfano (INN-Spanish), Phenomorphane (INN-French), Phenomorphanum (INN-Latin), Morphinan-3-ol, 17-(2-phenylethyl)-, 2H-10,4A-IMINOETHANOPHENANTHREN-6-OL, 1,3,4,9,10,10A-HEXAHYDRO-11-PHENETHYL-, NIH-7274, RefChem:172885, DTXCID501016699, Morphinan, 3-hydroxy-N-phenethyl-(8CI), Morphinan-3-ol, 17-(2-phenylethyl)-(9CI), 207-403-2, CFBQYWXPZVQQTN-UHFFFAOYSA-N, 17-(2-Phenylethyl)morphinan-3-ol, DEA No. 9647, SCHEMBL79352, CHEMBL2105429, CFBQYWXPZVQQTN-QPTUXGOLSA-N, Phenomorphan (1 mg/mL in Methanol), NS00043229, D12688, Q7181393
Theoretical properties:
molecular_formula: C24H29NO
molecular_weight: 347.5 g/mol
exact_mass: 347.224914549 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 26
topological_polar_surface_area: 23.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: PHENOMORPHAN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Phenomorphan is an opioid analgesic. It is not currently used in medicine, but has similar side-effects to other opiates, which include itching, nausea and respiratory depression.
Phenomorphan is a highly potent drug due to the N-phenethyl group, which boosts affinity to the μ-opioid receptor, and so phenomorphan is around 10x more potent than levorphanol, which is itself 6-8x the potency of morphine. Other analogues where the N-(2-phenylethyl) group has been replaced by other aromatic rings are even more potent, with the N-(2-(2-furyl)ethyl) and the N-(2-(2-thienyl)ethyl) analogues being 60x and 45x stronger than levorphanol, respectively.
Compound: AKOS015965098
SMILES: O(c1c2c(c(ccc2C(C)C)C)ccc1)CC3=NCCN3
InChIKey: YOJPXDUGOBKZNZ-UHFFFAOYSA-N
Synonyms: AKOS015965098
Theoretical properties:
molecular_formula: C18H22N2O
molecular_weight: 282.4 g/mol
exact_mass: 282.173213330 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 21
topological_polar_surface_area: 33.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions: