JAZL/ChemGist-CHON huggingface dataset:
Compound: 250685-44-0
SMILES: O=C1N(CN(C12CCN(Cc3c4c(ccc3)cccc4)CC2)c5ccccc5)CC(=O)OC
InChIKey: AQMPIDSGLFVVPL-UHFFFAOYSA-N
Synonyms: 250685-44-0, NNC63-0532, NNC-63-0532, 8-(1-Naphthalenylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-3-acetic acid Methyl Ester, 1,3,8-Triazaspiro[4.5]decane-3-acetic acid, 8-(1-naphthalenylmethyl)-4-oxo-1-phenyl-, methyl ester, CHEMBL2088036, 73663SY1DT, Methyl 2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate, 1,3,8-Triazaspiro(4.5)decane-3-acetic acid, 8-(1-naphthalenylmethyl)-4-oxo-1-phenyl-, methyl ester, 8-(1-Naphthalenylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-3-acetic acid, methyl ester, UNII-73663SY1DT, orb1704293, SCHEMBL7757872, SCHEMBL29766745, AQMPIDSGLFVVPL-UHFFFAOYSA-N, GLXC-10107, BDBM50420800, XH1465, AKOS025402653, DA-76231, HY-12698, CS-0012276, Q6954775, BRD-K72904818-001-01-1, methyl [8-(1-naphthylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate, (8-naphtalen-1-ylmethyl-4-oxo-1-phenyl-1,3,8-triaza-spiro[4.5]dec-3-yl)-acetic acid methyl ester, (8-Naphthalen-1-ylmethyl-4-oxo-1-phenyl-1,3,8-triaza-spiro[4.5]dec-3-yl)-acetic acid methyl ester
Theoretical properties:
molecular_formula: C27H29N3O3
molecular_weight: 443.5 g/mol
exact_mass: 443.22089180 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 6
heavy_atom_count: 33
topological_polar_surface_area: 53.1 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: NNC 63-0532 is a nociceptoid drug used in scientific research. It acts as a potent and selective agonist for the nociceptin receptor, also known as the ORL-1 (opiate receptor-like 1) receptor.
The function of this receptor is not well understood, but it is believed to play a role in disorders like pain, drug addiction, opioid tolerance development, and psychological disorders such as anxiety and depression. Research into the function of this receptor is an important focus of current pharmaceutical development, and selective agents such as NNC 63-0532 are essential for this work.
Compound: 5'-Guanidinonaltrindole
SMILES: O1c2c(O)ccc3c2[C@@]45[C@@H]1c6[nH]c7ccc(cc7c6C[C@@]4(O)[C@H](N(CC8CC8)CC5)C3)NC(=N)N
InChIKey: VLNHDKDBGWXJEE-GYHUNEDQSA-N
Synonyms: 5'-Guanidinonaltrindole, 219655-56-8, DTXSID101018243, 2-((1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo(13.9.1.0^(1,13).0^(2,21).0^(4,12).0^(5,10).0^(19,25))pentacosa-4(12),5,7,9,15(25),16,18-heptaen-7-yl)guanidine, 2-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.0^{1,13}.0^{2,21}.0^{4,12}.0^{5,10}.0^{19,25}]pentacosa-4(12),5,7,9,15(25),16,18-heptaen-7-yl]guanidine, RefChem:1072073, DTXCID201476478, GNTI, guanidinonaltrindole, CHEMBL485832, Guanidinyl naltrindole, GNTI TFA, 219655-57-9, 2-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine, 5`-guanidinonaltrindole, 5''''-Guanidinonaltrindole, Lopac0_000559, 5''''-Guanidinylnaltrindole, GTPL1669, orb2945536, C5''''-Guanidinyl Naltrindole, SCHEMBL17736072, SCHEMBL29410966, SCHEMBL29583861, BDBM50027039, BDBM50346950, EX-A10758, CCG-204649, SDCCGSBI-0050542.P002, NCGC00162187-01, NCGC00162187-02, HY-169822, 5 inverted exclamation marka-Guanidinonaltrindole, BRD-K64748124-300-01-7, 5'-Guanidinonaltrindole di(trifluoroacetate) salt hydrate, N-[(4bS,8R,8aS,14bR)-7-(Cyclopropylmethyl)-1,8a-dihydroxy-5,6,7,8,8a,9,14,14b-octahydro-4,8-methano[1]benzofuro[2,3-a]pyrido[4,3-b]carbazol-11-yl]guanidine
Theoretical properties:
molecular_formula: C27H29N5O3
molecular_weight: 471.5 g/mol
exact_mass: 471.22703980 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 35
topological_polar_surface_area: 133 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: GUANIDINONALTRINDOLE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 5'-Guanidinonaltrindole (5'-GNTI) is an opioid antagonist used in scientific research which is highly selective for the κ opioid receptor. It is more potent and selective than the commonly used κ-opioid antagonist norbinaltorphimine. It has a slow onset and long duration of action, and produces antidepressant effects in animal studies. It also increases allodynia by interfering with the action of the κ-opioid peptide dynorphin.
In addition to activity at the KOR, 5'-GNTI has been found to act as a positive allosteric modulator of the α1A-adrenergic receptor (EC50 = 41 nM), and this may contribute to its "severe transient effects".
SMILES: O1c2c(c(O)cc(c2)C3(CCCC3)CCCCCC)C4CC(C)=CCC4C1(C)C
InChIKey: FONCHEGPDSYFCG-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C27H40O2
molecular_weight: 396.6 g/mol
exact_mass: 396.302830514 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 6
heavy_atom_count: 29
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: O1c2c(c(O)cc(c2)C3(CC3)CCCCCC)C4CC(C)=CCC4C1(C)C
InChIKey: UVQIBKXDOZWHFU-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C25H36O2
molecular_weight: 368.6 g/mol
exact_mass: 368.271530387 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 6
heavy_atom_count: 27
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: CHEMBL355598
SMILES: O1c2c(c(O)cc(c2)C#CCCCCC)C3CC(C)=CCC3C1(C)C
InChIKey: PYCLMAJRHLLHNO-UHFFFAOYSA-N
Synonyms: CHEMBL355598, SCHEMBL31545875, BDBM50083863, 3-Hept-1-ynyl-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol
Theoretical properties:
molecular_formula: C23H30O2
molecular_weight: 338.5 g/mol
exact_mass: 338.224580195 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 25
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 4-[(S)-hydroxy-[(2R)-piperidin-2-yl]methyl]benzene-1,2-diol
SMILES: Oc1c(O)ccc(c1)[C@H](O)[C@@H]2NCCCC2
InChIKey: IYMMESGOJVNCKV-SKDRFNHKSA-N
Synonyms: 4-[(S)-hydroxy-[(2R)-piperidin-2-yl]methyl]benzene-1,2-diol, 3,4-Dihydroxy-alpha-(2-piperidyl)benzyl alcohol hydrobromide, 2-Piperidinemethanol, alpha-(3,4-dihydroxyphenyl)-, hydrobromdie, 31931-97-2, SCHEMBL61778, orb1695465, 4-[(S)-hydroxy-[(2R)-2-piperidyl]methyl]benzene-1,2-diol, CCG-37132, AKOS040753760, NS00029393, Q7334473, 4-{(S)-Hydroxy[(2R)-piperidin-2-yl]methyl}benzene-1,2-diol, erythro-.alpha.-(3, 4-Dihydroxyphenyl)-2-piperidinemethanol, 1,2-Benzenediol, 4-[(R)-hydroxy-(2S)-2-piperidinylmethyl]-,rel-
Theoretical properties:
molecular_formula: C12H17NO3
molecular_weight: 223.27 g/mol
exact_mass: 223.12084340 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 16
topological_polar_surface_area: 72.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: The Controlled Drugs and Substances Act (French: Loi réglementant certaines drogues et autres substances) is Canada's federal drug control statute. Passed in 1996 under Prime Minister Jean Chrétien's government, it repeals the Narcotic Control Act and Parts III and IV of the Food and Drugs Act, and establishes eight Schedules of controlled substances and two Classes of precursors. It provides that "The Governor in Council may, by order, amend any of Schedules I to VIII by adding to them or deleting from them any item or portion of an item, where the Governor in Council deems the amendment to be necessary in the public interest."
The Act serves as the implementing legislation for the Single Convention on Narcotic Drugs, the Convention on Psychotropic Substances, and the United Nations Convention Against Illicit Traffic in Narcotic Drugs and Psychotropic Substances.
Compound: CARBUTEROL
SMILES: O=C(Nc1c(O)ccc(c1)C(O)CNC(C)(C)C)N
InChIKey: KEMXXQOFIRIICG-UHFFFAOYSA-N
Synonyms: CARBUTEROL, 34866-47-2, Carbuterolum, [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]urea, 0N12JR32MR, (5-(2-(tert-butylamino)-1-hydroxyethyl)-2-hydroxyphenyl)urea, carbuterolo, SKF 40383-A, SK&F-40,383-A, RefChem:123688, R03AC10, R03CC10, 252-257-5, Carbuterol [INN:BAN], Urea, [5-[2-[(1,1-dimethylethyl)amino]-1-hydroxyethyl]-2-hydroxyphenyl]-, Carbuterolum [INN-Latin], EINECS 252-257-5, UNII-0N12JR32MR, UREA, (5-(2-((1,1-DIMETHYLETHYL)AMINO)-1-HYDROXYETHYL)-2-HYDROXYPHENYL)-, CARBUTEROL [MI], CARBUTEROL [INN], CARBUTEROL [WHO-DD], SCHEMBL37370, CHEMBL2110780, SCHEMBL29393729, DTXSID00865737, CHEBI:135100, KEMXXQOFIRIICG-UHFFFAOYSA-N, DB13625, NS00009938, Q5038111, N-{5-[2-(tert-Butylamino)-1-hydroxyethyl]-2-hydroxyphenyl}urea, Urea, N-[5-[2-[(1,1-dimethylethyl)amino]-1-hydroxyethyl]-2-hydroxyphenyl]-; Urea, [5-[2-[(1,1-dimethylethyl)amino]-1-hydroxyethyl]-2-hydroxyphenyl]- (9CI); N-[5-[2-[(1,1-Dimethylethyl)amino]-1-hydroxyethyl]-2-hydroxyphenyl]urea; Carbuterol
Theoretical properties:
molecular_formula: C13H21N3O3
molecular_weight: 267.32 g/mol
exact_mass: 267.15829154 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 19
topological_polar_surface_area: 108 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Carbuterol is a member of ureas.
chembl: CARBUTEROL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Carbuterol (INN; carbuterol hydrochloride USAN) is a short-acting β2 adrenoreceptor agonist.
SMILES: O1c2c(c(O)cc(c2)C(CCCCCC)(C)C)C3CC(CO)CCC3C1(CCCO)C
InChIKey: PHILDZBONNKMNU-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C27H44O4
molecular_weight: 432.6 g/mol
exact_mass: 432.32395988 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 10
heavy_atom_count: 31
topological_polar_surface_area: 69.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: NPU5SWP5ZS
SMILES: O1c2c(c(O)cc(c2)C(CCCCCC)(C)C)[C@@H]3C[C@H](CO)CC[C@H]3[C@@]1(C#CCO)C
InChIKey: FFRHKSZKZQWCOY-UOTIDGTBSA-N
Synonyms: NPU5SWP5ZS, AM-938, UNII-NPU5SWP5ZS, 303113-08-8, 6H-Dibenzo(b,d)pyran-9-methanol, 3-(1,1-dimethylheptyl)-6a,7,8,9,10,10a-hexahydro-1-hydroxy-6-(3-hydroxy-1-propynyl)-6-methyl-, (6R,6aR,9R,10aR)-rel-, 6H-Dibenzo(b,d)pyran-9-methanol, 3-(1,1-dimethylheptyl)-6a,7,8,9,10,10a-hexahydro-1-hydroxy-6-(3-hydroxy-1-propyn-1-yl)-6-methyl-, (6R,6aR,9R,10aR)-rel-, RefChem:111805, SCHEMBL29382208, DTXSID301027480, Q4652508, (6R,6aR,9R,10aR)-9-(Hydroxymethyl)-6-(3-hydroxy-1-propyn-1-yl)-6-methyl-3-(2-methyl-2-octanyl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-1-ol
Theoretical properties:
molecular_formula: C27H40O4
molecular_weight: 428.6 g/mol
exact_mass: 428.29265975 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 8
heavy_atom_count: 31
topological_polar_surface_area: 69.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: AM-938 (part of the AM cannabinoid series)  is an analgesic drug which is a cannabinoid receptor agonist. It is a derivative of HU-210 which has been substituted with a 6β-(3-hydroxyprop-1-ynyl) group. This adds a "southern" aliphatic hydroxyl group to the molecule as seen in the CP-series of nonclassical cannabinoid drugs, and so AM-938 represents a hybrid structure between the classical and nonclassical cannabinoid families, with the 6-hydroxyalkyl chain rigidified with a triple bond. This gives AM-938 a greater degree of selectivity, so while it is still a potent agonist at both CB1 and CB2, it is reasonably selective for CB2, with a Ki of 0.3 nM at CB2 and 1.2 nM at CB1, a selectivity of around four-fold.
Compound: Ammonium dinitramide
SMILES: O=[N+]([O-])[N-][N+](=O)[O-].[NH4+]
InChIKey: BRUFJXUJQKYQHA-UHFFFAOYSA-O
Synonyms: Ammonium dinitramide, Nitronitramide ammonium salt, 140456-78-6, 8JCB80Q5K1, Nitramide, N-nitro-, ammonium salt (1:1), DTXSID80161401, RefChem:112154, NH4N(NO2)2, DTXCID4083892, 604-184-9, 641-009-5, Deoxyribonucleic acid [MART.], UNII-8JCB80Q5K1, azanium;dinitroazanide, NIOSH/BD0717500, SCHEMBL29822080, Nitramide, N-nitro-, ammonium salt, BD07175000, Q408327
Theoretical properties:
molecular_formula: H4N4O4
molecular_weight: 124.06 g/mol
exact_mass: 124.02325462 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 0
heavy_atom_count: 8
topological_polar_surface_area: 93.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 2
Physical properties:
Descriptions:
wikipedia: Ammonium dinitramide (ADN) is an inorganic compound with the chemical formula [NH4][N(NO2)2]. It is the ammonium salt of dinitraminic acid HN(NO2)2. It consists of ammonium cations [NH4]+ and dinitramide anions −N(NO2)2. ADN decomposes under heat to leave only nitrogen, oxygen, and water.
It makes an excellent solid rocket oxidizer with a slightly higher specific impulse (ISP) than ammonium perchlorate and, more importantly, does not leave corrosive hydrogen chloride fumes. This property is also of military interest because halogen-free smoke is harder to detect. It decomposes into low-molecular-mass gases, which contributes to higher performance without creating excessive temperatures if used in gun or rocket propellants. However, the dinitramide salt is more prone to detonation under high temperatures and shock compared with the perchlorate.
An ADN-based monopropellant FLP-106 is reported to have improved properties  higher performance (ISP of 259 s vs. 252 s) and density (1.362 g/cm3 vs. (1.240 g/cm3).
Compound: Mirfentanil
SMILES: O=C(N(c1nccnc1)C2CCN(CCc3ccccc3)CC2)c4occc4
InChIKey: BJZZDOLVVLWFHN-UHFFFAOYSA-N
Synonyms: Mirfentanil, Mirfentanilo, 117523-47-4, Mirfentanilum, MIRFENTANYL, MS 32 (RECEPTOR BINDER), Q2U943H24P, OHM 10579, DTXSID10151799, A 3508, 2-Furancarboxamide, N-(1-(2-phenylethyl)-4-piperidinyl)-N-pyrazinyl-, N-[1-(2-phenylethyl)piperidin-4-yl]-N-(pyrazin-2-yl)furan-2-carboxamide, N-(1-(2-phenylethyl)piperidin-4-yl)-N-(pyrazin-2-yl)furan-2-carboxamide, MS-32, RefChem:159036, DTXCID7074290, NIH-10647, N-(2-pyrazinyl)-N-(1-phenethyl-4-piperidinyl)-2-furamide, MS32, Mirfentanil [INN], CHEMBL161084, Mirfentanilum [INN-Latin], Mirfentanilo [INN-Spanish], UNII-Q2U943H24P, SCHEMBL489105, orb2815300, SCHEMBL30110435, BDBM50017404, N-[1-(2-phenylethyl)piperidin-4-yl]-N-pyrazin-2-ylfuran-2-carboxamide, DB09175, NS00068301, L003834, Q6873205, Furan-2-carboxylic acid (1-phenethyl-piperidin-4-yl)-pyrazin-2-yl-amide, 2-FURANCARBOXAMIDE, N-(1-(2-PHENYLETHYL)-4-PIPERIDINYL)-N-2-PYRAZINYL-, N-(1-(2-PHENYLETHYL)-4-PIPERIDINYL)-N-2-PYRAZINYL-2-FURANCARBOXAMIDE
Theoretical properties:
molecular_formula: C22H24N4O2
molecular_weight: 376.5 g/mol
exact_mass: 376.18992602 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 6
heavy_atom_count: 28
topological_polar_surface_area: 62.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: MIRFENTANIL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Mirfentanil is a fentanyl derivative with strong selectivity for the μ opioid receptor. At lower doses, it antagonizes the analgesic effects of alfentanil and substitutes for naloxone in morphine-treated monkeys; however, it also reverses naloxone-precipitated withdrawal in pigeons trained to discriminate morphine from naloxone.
At high doses, it exhibits analgesic activity which is not fully reversed by opioid antagonists, suggesting that the drug has both opioid and non-opioid mechanisms of action.
Side effects of fentanyl analogs are similar to those of fentanyl itself, which include itching, nausea and potentially serious respiratory depression, which can be life-threatening. Fentanyl analogs have killed hundreds of people throughout Europe and the former Soviet republics since the most recent resurgence in use began in Estonia in the early 2000s, and novel derivatives continue to appear.
Compound: Premazepam
SMILES: O=C1Nc2c(c(C)n(c2)C)C(=NC1)c3ccccc3
InChIKey: CNWSHOJSFGGNLC-UHFFFAOYSA-N
Synonyms: Premazepam, 57435-86-6, Premazepamum, OI7443PDLB, NSC-290940, DTXSID60206026, 3,7-dihydro-5-phenyl-6,7-dimethylpyrrole(3,4-e)(1,4)diazepin-2-(1H)-one, RefChem:175869, DTXCID60128517, 6,7-dimethyl-5-phenyl-1,3-dihydropyrrolo[3,4-e][1,4]diazepin-2-one, NSC290940, 3,7-Dihydro-6,7-dimethyl-5-phenylpyrrolo(3,4-e)(1,4)diazepin-2(1H)-one, Premazepamum [INN-Latin], 6,7-Dimethyl-5-phenyl-3,7-dihydropyrrolo[3,4-e][1,4]diazepin-2(1H)-one, MDL 181, Premazepam [INN:BAN], UNII-OI7443PDLB, NSC 290940, BRN 0617435, 3,7-dihydro-6,7-dimethyl-5-phenylpyrrolo[3,4-e][1,4]diazepin-2(1H)-one, MDL-181, Premazepam [WHO-DD], PREMAZEPAM [INN], SCHEMBL414548, orb1740406, CHEMBL2104741, CNWSHOJSFGGNLC-UHFFFAOYSA-N, HCA43586, DL-181, (Z)-6,7-dimethyl-5-phenylpyrrolo[3,4-e][1,4]diazepin-2(1H,3H,7H)-one, 3,7-Dihydro-6,7-dimethyl-5-phenylpyrrolo(3,4-e)-1,4-diazepin-2(1H)-one, AKOS015904184, Pyrrolo(3,4-e)(1,4)diazepin-2(1H)-one, 3,7-dihydro-6,7-dimethyl-5-phenyl-, DB-072301, NS00120766, Q7240235
Theoretical properties:
molecular_formula: C15H15N3O
molecular_weight: 253.30 g/mol
exact_mass: 253.121512110 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 19
topological_polar_surface_area: 46.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: PREMAZEPAM is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Premazepam is a drug in the pyrrolodiazepine class. It is a partial agonist of benzodiazepine receptors and was shown in 1984 to possess both anxiolytic and sedative properties in humans but was never marketed.
Compound: Azidamfenicol
SMILES: O=[N+]([O-])c1ccc([C@@H](O)[C@H](NC(=O)CN=[N+]=[N-])CO)cc1
InChIKey: SGRUZFCHLOFYHZ-MWLCHTKSSA-N
Synonyms: Azidamfenicol, 13838-08-9, Azidoamphenicol, Azidanfenicol, Leukomycin N, Azidamfenicolum, Azidamphenicol, Azidoamfenicol, Thilocof, Azidamphenicolum, Posifenicol, Thilocanfol, Berlicetin, Bay f 4797, Azidamfenicol [INN:BAN:DCF], Bayer 52910, Posifenicol (TN), Azidamfenicolum [INN-Latin], Azidanfenicol [INN-Spanish], 2-azido-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide, EINECS 237-552-9, AZIDAMFENICOL [MI], AZIDAMFENICOL [INN], AZIDAMFENICOL [MART.], AZIDAMFENICOL [WHO-DD], 40257685LM, DTXSID90160647, threo-2-Azido-N-(beta-hydroxy-alpha-(hydroxymethyl)-p-nitrophenethyl)acetamide, Acetamide, 2-azido-N-(beta-hydroxy-alpha-(hydroxymethyl)-p-nitrophenethyl)-, D-threo-(-)-, D(-)-threo-2-Azido-N-(beta-hydroxy-alpha-(hydroxymethyl)-p-nitrophenethyl)acetamide, Azidamfenicolum (INN-Latin), Azidanfenicol (INN-Spanish), AZIDAMFENICOL (MART.), 2-azido-N-((1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl)acetamide, Acetamide, 2-azido-N-((1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl)-, Acetamide, 2-azido-N-(2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl)-, (R-(R*,R*))-, D(-)-THREO-2-AZIDO-N-(.BETA.-HYDROXY-.ALPHA.-(HYDROXYMETHYL)-P-NITROPHENETHYL)ACETAMIDE, 2-Azido-N-((alphaR,betaR)-beta-hydroxy-alpha-hydroxymethyl-4-nitrophenethyl)acetamide, 2-Azido-N-[(alphaR,betaR)-beta-hydroxy-alpha-hydroxymethyl-4-nitrophenethyl]acetamide, RefChem:560534, Bayer-52910, DTXCID9083138, S01AA25, 237-552-9, UNII-40257685LM, Chloramphenicol Impurity 25, Azidamfenicol (INN/BAN/DCF), orb1308603, CHEMBL3989525, SCHEMBL29504789, GTPL12397, CHEBI:135238, SGRUZFCHLOFYHZ-MWLCHTKSSA-N, MFCD00866215, AKOS040741205, DB13294, 2-Azido-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acetamide, DA-61395, HY-105674, CS-0026430, NS00001205, D07411, Q425029
Theoretical properties:
molecular_formula: C11H13N5O5
molecular_weight: 295.25 g/mol
exact_mass: 295.09166853 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 6
heavy_atom_count: 21
topological_polar_surface_area: 130 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Azidamfenicol is an organonitrogen compound and an organooxygen compound. It is functionally related to an alpha-amino acid.
chembl: AZIDAMFENICOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Azidamfenicol is an amphenicol antibiotic, which has similar profile to chloramphenicol. It is used only topically, as eye drops and ointment for treatment of susceptible bacterial infections.
SMILES: O=C1O[C@@H](C)[C@H]2[C@@H]1C[C@H]3CCCC[C@@H]3[C@H]2/C=C/[C@@H]4N([C@H](CCC4)C)C
InChIKey: FMPNFDSPHNUFOS-LPJDIUFZSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A  piperidine alkaloid that is decahydronaphtho[2,3-<em>c</em>]furan-1(3<em>H</em>)-one substituted by a methyl group at position 3 and a 2-[(2<i>R</i>,6<i>S</i>)-1,6-dimethylpiperidin-2-yl]ethenyl group at position 4. It has been isolated from the bark of Australian magnolias.
chembl: HIMBACINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C(O)/C(/N)=C\C=C/C(=O)O
InChIKey: ZRHONLCTYUYMIQ-HSFFGMMNSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A 2-aminomuconic acid in which the two double bonds adopt a 2<i>E</i>,4<i>Z</i>-configuration.
SMILES: O1c2c(c(O)cc(c2)CC#CCCCC#N)C3CC(C)=CCC3C1(C)C
InChIKey: MZMMIGOIGWVGEH-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C23H27NO2
molecular_weight: 349.5 g/mol
exact_mass: 349.204179104 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 26
topological_polar_surface_area: 53.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: a-decylfurfuryl alcohol
SMILES: o1c(ccc1)C(O)CCCCCCCCCC
InChIKey: XDKMPPWBMLMXLH-UHFFFAOYSA-N
Synonyms: a-decylfurfuryl alcohol, SCHEMBL2828919, AKOS012718277, 10.14272/XDKMPPWBMLMXLH-UHFFFAOYSA-N.1, doi:10.14272/XDKMPPWBMLMXLH-UHFFFAOYSA-N.1
Theoretical properties:
molecular_formula: C15H26O2
molecular_weight: 238.37 g/mol
exact_mass: 238.193280068 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 10
heavy_atom_count: 17
topological_polar_surface_area: 33.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions: