JAZL/ChemGist-CHON huggingface dataset:
Compound: 4-Vinylcyclohexene
SMILES: C1=CCCC(C1)C=C
InChIKey: BBDKZWKEPDTENS-UHFFFAOYSA-N
Synonyms: 4-Vinylcyclohexene, 4-VINYL-1-CYCLOHEXENE, 4-Ethenylcyclohexene, Cyclohexenylethylene, Cyclohexene, 4-vinyl-, 4-Ethenyl-1-cyclohexene, 1-Vinylcyclohexene-3, Ethenyl-1-cyclohexene, NCI-C54999, 1,2,3,4-Tetrahydrostyrene, 212JQJ15PS, DTXSID3021437, NSC-15760, DTXCID601437, RefChem:100580, 202-848-9, Butadiene dimer, 4-vinylcyclohex-1-ene, 1-Cyclohexene, 4-vinyl-, 4-ethenylcyclohex-1-ene, Vinylcyclohexene, 4-, NSC 15760, 1-Vinylcyclohex-3-ene, MFCD00001576, 4-Vinyl-1-cyclohexene (stabilized with BHT), CCRIS 1422, HSDB 2872, EINECS 202-848-9, BRN 1901553, UNII-212JQJ15PS, AI3-08499, 4-vinylcylohexene, 4-vinyl-cyclohexene, 5-Ethenylcyclohexene, 4-VINYLCYCLOHENE, 1,3,4-Tetrahydrostyrene, EC 202-848-9, 4-VCH, WLN: L6UTJ D1U1, SCHEMBL23332, 4-05-00-00406 (Beilstein Handbook Reference), SCHEMBL261680, SCHEMBL3233349, SCHEMBL3233353, 4-Vinyl-1-cyclohexene, 99%, CHEMBL1330194, CHEBI:82377, 4-VINYLCYCLOHEXENE [IARC], NSC15760, Tox21_200388, SBB059892, AKOS015903842, MSK162553-1000M, NCGC00091539-01, NCGC00091539-02, NCGC00091539-03, NCGC00257942-01, CAS-100-40-3, LS-13442, 4-Vinyl-1-cyclohexene, analytical standard, DS-015484, NS00008744, ST51046160, V0023, 4-Vinylcyclohex-1-ene (stabilised with BHT), C19310, D92779, EN300-123688, F240928, 4-Vinyl-1-cyclohexene 2000 microg/mL in Methanol, Q4637205, 4-Vinylcyclohexene Solution in Methanol, 1000_g/mL, 27053-88-9
Theoretical properties:
molecular_formula: C8H12
molecular_weight: 108.18 g/mol
exact_mass: 108.093900383 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 1
heavy_atom_count: 8
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 4-Vinylcyclohexene can cause cancer according to The World Health Organization's International Agency for Research on Cancer (IARC). It can cause female reproductive toxicity according to an independent committee of scientific and health experts. It can cause male reproductive toxicity according to California Labor Code.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 4-Vinylcyclohexene is an organic compound consisting of a vinyl group attached to the 4-position of the cyclohexene ring.  It is a colorless liquid. Although chiral, it is used mainly as the racemate. It is a precursor to vinylcyclohexene dioxide.
Compound: Nirvanol
SMILES: O=C1NC(=O)C(N1)(c2ccccc2)CC
InChIKey: UDTWZFJEMMUFLC-UHFFFAOYSA-N
Synonyms: Nirvanol, 631-07-2, Ethylphenylhydantoin, normephenytoin, 5-Phenyl-5-ethylhydantoin, desmethylmephenytoin, 2,4-Imidazolidinedione, 5-ethyl-5-phenyl-, Hydantoin, 5-ethyl-5-phenyl-, 23SM1FA1AK, DTXSID80874185, NSC-33388, NSC-150466, RefChem:596795, DTXCID301009622, 211-150-3, 5-ethyl-5-phenylimidazolidine-2,4-dione, 5-Ethyl-5-phenylhydantoin, rac N-Desmethyl Mephenytoin, 5-Ethyl-5-phenyl-2,4-imidazolidinedione, (+/-)-5-ETHYL-5-PHENYLHYDANTOIN, (+/-)-Nirvanol, NSC 150466, 2216-93-5, 5-Ethyl-5-phenyl-imidazolidine-2,4-dione, MFCD00022401, (+-)-Nirvanol, NSC 33388, (+-)-5-Ethyl-5-phenylhydantoin, EINECS 211-150-3, UNII-23SM1FA1AK, 5-ethyl-5-phenyl-hydantoin, Hydantoin, 5-ethyl-5-phenyl-, (+-)-, 2,4-Imidazolidinedione, 5-ethyl-5-phenyl-, (+-)-, 2, 5-ethyl-5-phenyl-, (RS)-5-Ethyl-5-phenyl-2,4-imidazolidinedione, CHEMBL1438, Oprea1_300355, Oprea1_683047, SCHEMBL2191989, CHEBI:79441, GLXC-23799, HMS1680D20, NSC33388, NSC150466, STK285748, STL309598, AKOS000263617, AKOS016046645, AKOS022104892, CS-W013197, NCGC00165925-01, AC-16032, DB-054407, DB-054828, NS00015476, ST45138247, EN300-04353, imidazolidine-2,4-dione, 5-ethyl-5-phenyl-, 5-ethyl-5-phenyl-1,3-diazolidine-2,4-dione, G19607, (+/-)-5-Ethyl-5-phenyl-2,4-imidazolidinedione, (+/-)-5-ethyl-5-phenyl-imidazolidine-2,4-dione, F556896, SR-01000317290, (R)-(-)-5-Ethyl-5-phenyl-2,4-imidazolidinedione, (S)-(+)-5-Ethyl-5-phenyl-2,4-imidazolidinedione, Q7040139, SR-01000317290-1, Z56757176, F0239-0674, 5-ethyl-2-hydroxy-5-phenyl-1,5-dihydro-4H-imidazol-4-one, 5-ETHYL-5-PHENYL-1H-IMIDAZOLE-2,4(3H,5H)-DIONE
Theoretical properties:
molecular_formula: C11H12N2O2
molecular_weight: 204.22 g/mol
exact_mass: 204.089877630 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 15
topological_polar_surface_area: 58.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Nirvanol is an imidazolidine-2,4-dione.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Nirvanol, also known as ethylphenylhydantoin, is a derivative of hydantoin with anticonvulsant properties. Its 5-ethyl-5-phenyl substitution pattern is similar to that of phenobarbital. It is useful in the treatment of chorea.
Compound: BIBP3226
SMILES: O=C(N[C@@H](C(=O)NCc1ccc(O)cc1)CCCN=C(N)N)C(c2ccccc2)c3ccccc3
InChIKey: KUWBXRGRMQZCSS-HSZRJFAPSA-N
Synonyms: BIBP3226, 159013-54-4, BIBP 3226, BIBP-3226, RG9766UGZ8, (2R)-5-(diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide, (2R)-5-(diaminomethylideneamino)-2-((2,2-di(phenyl)acetyl)amino)-N-((4-hydroxyphenyl)methyl)pentanamide, RefChem:917158, (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide, CHEMBL332347, (R)-2-(2,2-diphenylacetamido)-5-guanidino-N-(4-hydroxybenzyl)pentanamide, [3H]BIBP3226, [3H]-BIBP3226, SCHEMBL650331, GTPL1485, GTPL3474, orb1986964, SCHEMBL29416820, DTXSID30415502, C27H31N5O3, BDBM50060728, EX-A11236, AKOS034831590, HY-107726A, FB107864, CS-0078220, Q4835633, (R)-2-Diphenylacetylamino-5-guanidino-pentanoic acid 4-hydroxy-benzylamide, (2R)-2-[(2,2-diphenylacetyl)amino]-5-guanidino-N-[(4-hydroxyphenyl)methyl]pentanamide, (R)-5-(diaminomethyleneamino)-2-(2,2-diphenylacetamido)-N-(4-hydroxybenzyl)pentanamide, (2R)-5-Carbamimidamido-2-(2,2-diphenylethanoylamino)-N-((4-hydroxyphenyl)methyl)pentanamide, Benzeneacetamide, N-[(1R)-4-[(aminoiminomethyl)amino]-1-[[[(4-hydroxyphenyl)methyl]amino]carbonyl]butyl]-alpha-phenyl-, N-[(1R)-4-[(Aminoiminomethyl)amino]-1-[[[(4-hydroxyphenyl)methyl]amino]carbonyl]butyl]-alpha-phenylbenzeneacetamide, N-[(1R)]-4-[(Aminoiminomethyl)amino-1-[[[(4-hydroxyphenyl)methyl]amino]carbonyl]butyl-a-phenylbenzeneacetamide trifluoroacetate, N-[(1R)]-4-[(Aminoiminomethyl)amino-1-[[[(4-hydroxyphenyl)methyl]amino]carbonyl]butyl-alpha-phenylbenzeneacetamide trifluoroacetate, N~5~-(Diaminomethylidene)-N~2~-(diphenylacetyl)-N-[(4-hydroxyphenyl)methyl]-D-ornithinamide
Theoretical properties:
molecular_formula: C27H31N5O3
molecular_weight: 473.6 g/mol
exact_mass: 473.24268987 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 11
heavy_atom_count: 35
topological_polar_surface_area: 143 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: BIBP-3226 is a drug used in scientific research which acts as a potent and selective antagonist for both the Neuropeptide Y receptor Y1 and also the neuropeptide FF receptor. It was the first non-peptide antagonist developed for the Y1 receptor and has been widely used to help determine its functions in the body. Activation of Y1 is thought to be involved in functions such as regulation of appetite and anxiety, and BIBP-3226 has anxiogenic and anorectic effects, as well as blocking the Y1-mediated corticotropin releasing hormone release. It has also been used as a lead compound to develop a number of newer more potent Y1 antagonists.
Compound: Procymate
SMILES: O=C(OC(C1CCCCC1)CC)N
InChIKey: IGISNRIWPJVXDB-UHFFFAOYSA-N
Synonyms: Procymate, 1-Cyclohexylpropyl carbamate, Equipax, Procymate [INN:DCF], UNII-308EUN932K, 308EUN932K, PROCYMATE [INN], PROCYMATE [MI], T-3303, CARBAMIC ACID, 1-CYCLOHEXYLPROPYL ESTER, CYCLOHEXANEMETHANOL, .ALPHA.-ETHYL-, 1-CARBAMATE, RefChem:176143, CYCLOHEXANEMETHANOL, ALPHA-ETHYL-, 1-CARBAMATE, 852-701-3, 13931-64-1, Equipax; Procymat; T 3303, Procimato, orb2815255, SCHEMBL1651001, CHEMBL2104652, DTXSID90864456, CHEBI:134829, NAA93164, AKOS006239793, NS00122204, EN300-322370, Q7247564, Z1198155507
Theoretical properties:
molecular_formula: C10H19NO2
molecular_weight: 185.26 g/mol
exact_mass: 185.141578849 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 13
topological_polar_surface_area: 52.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Procymate is a carbamate ester.
chembl: PROCYMATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Procymate (Equipax) is a carbamate derivative which is a sedative and anxiolytic drug. It was previously manufactured and marketed in Belgium. The usual dose for adults is 800 to 1200 mg per day. Procymate shares a similar structure and mechanism of action with the related drugs hexapropymate and phenprobamate.
Compound: 2-Methylundecanal
SMILES: O=CC(CCCCCCCCC)C
InChIKey: NFAVNWJJYQAGNB-UHFFFAOYSA-N
Synonyms: 2-Methylundecanal, 110-41-8, UNDECANAL, 2-METHYL-, Aldehyde M.N.A., Methylnonylacetaldehyde, Aldehyde C-12, Methyl-n-nonylacetaldehyde, 2-Methylhendecanal, Methylnonylacetic aldehyde, Aldehyde C-12 mna, 2-methyl Undecanal, Methyl n-nonyl acetaldehyde, Methyl nonyl acetic aldehyde, 2-Methyl-1-undecanal, FEMA No. 2749, Methyl nonyl acetaldehyde, Methyl n-nonyl acetic aldehyde, UNII-S94QNS2VY5, EINECS 203-765-0, S94QNS2VY5, NSC 46127, Aldehyde C-12, M.N.A., BRN 1758291, DTXSID9047629, AI3-03960, NSC-46127, 2-METHYLUNDECANAL [FCC], DTXCID7027629, 2-METHYLUNDECANAL [FHFI], EC 203-765-0, 4-01-00-03383 (Beilstein Handbook Reference), 2-METHYL UNDECANAL (ALDEHYDE C-12 MNA), 2Methylhendecanal, Undecanal, 2methyl, Methylnnonylacetaldehyde, RefChem:88414, Methyl nnonyl acetaldehyde, Aldehyde C12, M.N.A., Methyl nnonyl acetic aldehyde, 203-765-0, Aldehyde C12, NFAVNWJJYQAGNB-UHFFFAOYSA-N, 2-METHYL-UNDECANAL, MFCD00006990, Aldehyde MNA, methylnonylacetaldehyd, 2-Methylnonylacetaldehyde, SCHEMBL22700, orb3029128, SCHEMBL5157554, CHEMBL3182849, FEMA 2749, CHEBI:229419, 2-Methylundecanal, >=94%, FCC, NSC46127, Tox21_302620, BBL027630, SBB060149, STL373574, AKOS009159277, NCGC00256900-01, CAS-110-41-8, VS-08572, DB-040918, NS00006638, ST51046385, E77645, Q209447
Theoretical properties:
molecular_formula: C12H24O
molecular_weight: 184.32 g/mol
exact_mass: 184.182715385 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 9
heavy_atom_count: 13
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
density: 0.822-0.830
solubility: soluble in fixed oils, alcohol, and propylene glycol (solution may be turbid); insoluble in glycerol
Descriptions:
pubchem: 2-methyl-Undecanal is a saturated fatty aldehyde and a 2-methyl-branched fatty aldehyde.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2-Methylundecanal is an organic compound that is found naturally in kumquat peel oil. This compound smells herbaceous, orange, and ambergris-like. At high dilution it has a flavor similar to honey and nuts. It is a colorless or pale yellow liquid that is soluble in organic solvents such as ether and ethanol. It is used as a fragrance component in soaps, detergents, and perfumes.
Compound: Isamoltan
SMILES: O(c1c(-n2cccc2)cccc1)CC(O)CNC(C)C
InChIKey: XVTVPGKWYHWYAD-UHFFFAOYSA-N
Synonyms: Isamoltan, 116861-00-8, DTXSID5045671, 2TP37O5J17, DTXCID3025671, 2-Propanol, 1-((1-methylethyl)amino)-3-(2-(1H-pyrrol-1-yl)phenoxy)-, RefChem:148885, 55050-95-8, Isamoltan [INN], (+/-)-Isamoltane, 1-(propan-2-ylamino)-3-(2-pyrrol-1-ylphenoxy)propan-2-ol, ISAMOLTANE HEMIFUMARATE, NCGC00024923-02, Isamoltanum, Isamoltanum [Latin], UNII-2TP37O5J17, ()-Isamoltane, Biomol-NT_000121, ISAMOLTAN [WHO-DD], CHEMBL27077, SCHEMBL396956, BPBio1_000046, orb1738138, SCHEMBL30390678, CHEBI:91607, XVTVPGKWYHWYAD-UHFFFAOYSA-N, Tox21_110937, 1-[(propan-2-yl)amino]-3-[2-(1H-pyrrol-1-yl)phenoxy]propan-2-ol, BDBM50470812, PDSP1_000008, PDSP1_000679, PDSP2_000008, PDSP2_000669, NCGC00024923-03, CAS-116861-00-8, NS00126761, L000835, SR-01000597966, SR-01000597966-1, BRD-A26845397-001-01-4, BRD-A26845397-051-01-9, 1-iso-propylamino-3[o-(pyrrol-1-yl)-phenoxy]-2-propanol, (+-)-1-(Isopropylamino)-3-(o-pyrrol-1-ylphenoxy)-2-propanol, 1-(2-(1H-pyrrol-1-yl)phenoxy)-3-(isopropylamino)propan-2-ol, (- )-1-(Isopropylamino)-3-(o-pyrrol-1-ylphenoxy)-2-propanol., (+/-)-1-(ISOPROPYLAMINO)-3-(O-PYRROL-1-YLPHENOXY)-2-PROPANOL, 1-((1-METHYLETHYL)AMINO)-3-(2-(1H-PYRROL-1-YL)PHENOXY)-2-PROPANOL
Theoretical properties:
molecular_formula: C16H22N2O2
molecular_weight: 274.36 g/mol
exact_mass: 274.168127949 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 7
heavy_atom_count: 20
topological_polar_surface_area: 46.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 1-(propan-2-ylamino)-3-[2-(1-pyrrolyl)phenoxy]-2-propanol is a member of pyrroles.
chembl: ISAMOLTAN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Isamoltane (developmental code name CGP-361A) is a beta blocker (β-adrenergic receptor antagonist) with additional serotonin 5-HT1A and 5-HT1B receptor antagonist activity. It has about 5-fold higher affinity for the serotonin 5-HT1B receptor (Ki = 21 nM) over the serotonin 5-HT1A receptor (Ki = 112 nM). It has anxiolytic effects in rodents. The drug was under development by Novartis and AstraZeneca for the treatment of anxiety disorders in the 1990s but was never marketed.
Compound: Apiorutin
SMILES: O=c1c(O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O[C@@H]3OC[C@]([C@H]3O)(O)CO)O)CO[C@@H]4O[C@H]([C@H](O)[C@H]([C@H]4O)O)C)c(oc5c1c(O)cc(c5)O)-c6cc(O)c(O)cc6
InChIKey: UPVDFUGORYNXMW-VCKCKQTPSA-N
Synonyms: Apiorutin, CTN-986, WL62JB5J9G, CTN986, 63947-67-1, UNII-WL62JB5J9G, CHEMBL4205695, Quercetin 3-(2G-apiosylrutinoside), Quercetin-3-O-(2''-o-beta-apiofuranosyl-6''-o-alpha-rhamnopyranosyl-beta-glucopyranoside, 3-((o-D-Apio-beta-D-furanosyl-(1->2)-O-(6-deoxy-alpha-L-mannopyranosyl-(1->6))-beta-D-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one, SCHEMBL30083333, DTXSID20658067, BDBM50456575, LMPK12112110, Q5014585, 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-beta-D-glucopyranoside, 3-((O-D-APIO-.BETA.-D-FURANOSYL-(1->2)-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->6))-.BETA.-D-GLUCOPYRANOSYL)OXY)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4H-1-BENZOPYRAN-4-ONE, QUERCETIN-3-O-(2''-O-.BETA.-APIOFURANOSYL-6''-O-.ALPHA.-RHAMNOPYRANOSYL-.BETA.-GLUCOPYRANOSIDE
Theoretical properties:
molecular_formula: C32H38O20
molecular_weight: 742.6 g/mol
exact_mass: 742.19564360 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 12
hydrogen_bond_acceptor_count: 20
rotatable_bond_count: 9
heavy_atom_count: 52
topological_polar_surface_area: 324 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: Promoxolane
SMILES: O1C(OCC1CO)(C(C)C)C(C)C
InChIKey: HHFOOWPWAXNJNY-UHFFFAOYSA-N
Synonyms: Promoxolane, 470-43-9, Dimethylane, Promoxolan, Promoxolano, Promoxolanum, 2,2-Diisopropyl-1,3-dioxolane-4-methanol, JHI9RRY52E, 1,3-Dioxolane-4-methanol, 2,2-bis(1-methylethyl)-, 2,2-Diisopropyl-4-hydroxymethyl-1,3-dioxolane, NSC-169878, RefChem:868601, 2,2-Bis(1-methylethyl)-1,3-dioxolane-4-methanol, Meproxol, Promoxol, Promoxolum, Telvol, [2,2-bis(propan-2-yl)-1,3-dioxolan-4-yl]methanol, Dimethylyn, [2,2-di(propan-2-yl)-1,3-dioxolan-4-yl]methanol, Promoxolane [INN], Promoxolanum [INN-Latin], Promoxolano [INN-Spanish], Promoxolane [INN:BAN], UNII-JHI9RRY52E, NSC 169878, Dimethyline, Promoxalan, Promoxalane, Promoxolone, 2,2-Diisopropyl-4-methanol-1,3-dioxolane, AI3-14492, 1, 2,2-diisopropyl-, 1,3-DIOXOLANE-4-METHANOL, 2,2-DIISOPROPYL-, orb1695603, SCHEMBL1170531, CHEMBL2104577, 1, 2,2-bis(1-methylethyl)-, DTXSID40861970, CHEBI:134836, HHFOOWPWAXNJNY-UHFFFAOYSA-N, AAA47043, NSC169878, AKOS006272566, NS00121910, WLN: T5O COTJ BY1&1 BY1&1 D1Q, EN300-1273220, Q7249892, Z1198155492, 3-Pentanone,4-dimethyl-, cyclic 1-(hydroxymethyl)-1,2-ethanediyl acetal, 3-Pentanone, 2,4-dimethyl-, cyclic 1-(hydroxymethyl)-1,2-ethanediyl acetal
Theoretical properties:
molecular_formula: C10H20O3
molecular_weight: 188.26 g/mol
exact_mass: 188.14124450 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 13
topological_polar_surface_area: 38.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Promoxolane is a ketal.
chembl: PROMOXOLANE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Promoxolane (Dimethylane) is a centrally acting muscle relaxant and anxiolytic drug.
SMILES: O1C=2c3nccc4c3c(C1=CCC(CC2)O)c(OC)c(OC)c4OC
InChIKey: LRIBDPPXLMPCHW-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C19H19NO5
molecular_weight: 341.4 g/mol
exact_mass: 341.12632271 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 3
heavy_atom_count: 25
topological_polar_surface_area: 70 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 3-Nitro-L-tyrosine
SMILES: O=[N+]([O-])c1c(O)ccc(c1)C[C@H](N)C(=O)O
InChIKey: FBTSQILOGYXGMD-LURJTMIESA-N
Synonyms: 3-Nitro-L-tyrosine, 621-44-3, H-Tyr(3-NO2)-OH, L-3-Nitrotyrosine, L-Tyrosine, 3-nitro-, Meta-Nitro-Tyrosine, Tyrosine, 3-nitro-, L-, (2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid, MFCD00007123, (S)-2-Amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid, H-3-Nitro-Tyr-OH, 7COY1HA6HK, CHEBI:44454, 3-Nitro-Tyrosine, M03246, CCRIS 3566, EINECS 210-688-6, UNII-7COY1HA6HK, NSC 37413, H-4-Hydroxy-3-nitro-Phe-OH, (2S)-2-amino-3-(4-hydroxy-3-nitro-phenyl)propanoic acid, m-Nitrotyrosine, AI3-63160, 5-Nitrotyrosine, NSC-37413, NIY, NITRATED TYROSINE, Epitope ID:140785, SCHEMBL38175, orb1302475, SCHEMBL1589004, CHEMBL1234745, 3-Nitro-L-tyrosine, crystalline, DTXSID80863216, HMS3649O18, EBC-47174, MSK001437, s6345, AKOS016843278, DB03867, FN37133, AS-11796, SY045431, DB-257600, HY-113248, CS-0059410, N0905, NS00042745, ST50307163, D82342, Q412383, SR-01000946631, SR-01000946631-1, propanoic acid, 2-amino-3-(4-hydroxy-3-nitrophenyl)-, Z1889995474, CFEB46F1-5358-4772-99C8-987C38E5326D
Theoretical properties:
molecular_formula: C9H10N2O5
molecular_weight: 226.19 g/mol
exact_mass: 226.05897142 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 3
heavy_atom_count: 16
topological_polar_surface_area: 129 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3-nitro-L-tyrosine is a 3-nitrotyrosine comprising L-tyrosine having a nitro group at the 3-position on the phenyl ring. It is a L-tyrosine derivative, a non-proteinogenic L-alpha-amino acid and a 3-nitrotyrosine. It is an enantiomer of a 3-nitro-D-tyrosine. It is a tautomer of a 3-nitro-L-tyrosine zwitterion.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Nitrotyrosine is a product of tyrosine nitration mediated by reactive nitrogen species such as peroxynitrite anion and nitrogen dioxide.   The phenol group in nitrotyrosine is 1000x more acidic than in tyrosine.
Compound: 1,3-Diphenylacetone
SMILES: O=C(Cc1ccccc1)Cc2ccccc2
InChIKey: YFKBXYGUSOXJGS-UHFFFAOYSA-N
Synonyms: 1,3-Diphenylacetone, 102-04-5, 1,3-diphenylpropan-2-one, 1,3-Diphenyl-2-propanone, DIBENZYL KETONE, 2-Propanone, 1,3-diphenyl-, Benzyl ketone, 1,3-Diphenylpropanone, alpha,alpha'-Diphenylacetone, FEMA No. 2397, NSC 220312, EINECS 203-000-0, 9Y07G5UDKQ, AI3-05001, NSC-220312, DTXSID5059244, 1,3-DIPHENYL-2-PROPANONE [FHFI], 1,3diphenylacetone, 1,3Diphenylpropanone, RefChem:414968, 2Propanone, 1,3diphenyl, alpha,alpha'Diphenylacetone, DTXCID3032672, 203-000-0, MFCD00004795, 1,3-Diphenyl-propan-2-one, .alpha.,.alpha.'-Diphenylacetone, 2-Propanone,3-diphenyl-, UNII-9Y07G5UDKQ, dibenzylketone, 1,3 diphenyl acetone, 1,3-propan-2-one, propanone, 1,3-diphenyl-, SCHEMBL77563, SCHEMBL3244292, CHEMBL4083314, FEMA 2397, NSC4577, CHEBI:174059, 1,3-Diphenylacetone, 97.0%+, 1,3-Diphenyl-2-propanone, 99%, NSC-4577, NSC220312, NSC407392, SBB058726, AKOS000120284, CS-W015104, EBC-627315, FD07366, NSC-407392, AS-11950, ST075009, SY010646, 1,3-Diphenyl-2-propanone, >=98%, FG, D0911, NS00018666, EN300-20394, D-6110, D-6112, D70874, F461066, Q5272265, 1,3-Diphenyl-2-propanone, purum, >=98.0% (GC), F0001-0066
Theoretical properties:
molecular_formula: C15H14O
molecular_weight: 210.27 g/mol
exact_mass: 210.104465066 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 4
heavy_atom_count: 16
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 330.00 to 331.00 °C. @ 760.00 mm Hg
melting_point: 35 - 36 °C
solubility: insoluble in water; soluble in organic solvents, oils
Descriptions:
pubchem: 1,3-Diphenyl-2-propanone is an aromatic compound.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Diphenylacetone may refer to:

1,1-Diphenylacetone
1,3-Diphenylacetone (also known as dibenzyl ketone)
Compound: UR-AK49
SMILES: O=C(NC(=N)NCCCc1nc[nH]c1)CCC2CCCCC2
InChIKey: QBGKYFYOFBXHFM-UHFFFAOYSA-N
Synonyms: UR-AK49, 5HML8P3QAT, UR-AK 49, UR-AK-49, 902154-32-9, N-(((3-(1H-Imidazol-5-yl)propyl)amino)iminomethyl)cyclohexanepropanamide, Cyclohexanepropanamide, N-(((3-(1H-imidazol-4-yl)propyl)amino)iminomethyl)-, Cyclohexanepropanamide, N-(((3-(1H-imidazol-5-yl)propyl)amino)iminomethyl)-, RefChem:193168, UNII-5HML8P3QAT, CHEMBL486974, orb2802555, SCHEMBL29511085, BDBM86743, DTXSID701028442, 3-Cyclohexyl-N-{N-[3-(1H-imidazol-4-yl)propyl]carbamimidoyl}propanamide
Theoretical properties:
molecular_formula: C16H27N5O
molecular_weight: 305.42 g/mol
exact_mass: 305.22156050 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 8
heavy_atom_count: 22
topological_polar_surface_area: 96.2 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: UR-AK49 is a drug used in scientific research which acts as a potent antagonist for the Neuropeptide Y / Pancreatic polypeptide receptor Y4, and also as a partial agonist at the histamine receptors H1 and H2. UR-AK49 is a pure antagonist at Y4 with no partial agonist effects, and although it is only slightly selective for Y4 over the related Y1 and Y5 receptors, as the first non-peptide Y4 antagonist developed UR-AK49 is expected to be useful in the study of this receptor and its role in the body.