JAZL/ChemGist-CHON huggingface dataset:
Compound: Talinolol
SMILES: O=C(Nc1ccc(OCC(O)CNC(C)(C)C)cc1)NC2CCCCC2
InChIKey: MXFWWQICDIZSOA-UHFFFAOYSA-N
Synonyms: Talinolol, 57460-41-0, Talinololum, DTXSID6046426, 3S82268BKG, 1-(4-Cyclohexylureidophenoxy)-2-hydroxy-3-tert-butylaminopropane, (+-)-N-Cyclohexyl-N'-(4-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)phenyl)urea, DTXCID4026426, 3-{4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}-1-cyclohexylurea, 3-(4-(3-(tert-butylamino)-2-hydroxypropoxy)phenyl)-1-cyclohexylurea, N-(4-(3-(tert-butylamino)-2-hydroxypropoxy)phenyl)-N'-cyclohexylcarbamimidic acid, N-{4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}-N'-cyclohexylcarbamimidic acid, RefChem:187311, C07AB13, Talinolol [INN], 1-(4-(3-(TERT-BUTYLAMINO)-2-HYDROXYPROPOXY)PHENYL)-3-CYCLOHEXYLUREA, Cordanum, 38649-73-9, Cordanum; Racemic talinolol, 1-{4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}-3-cyclohexylurea, 1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-cyclohexylurea, Talinolol (INN), Racemic talinolol, NCGC00164542-01, N-{4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}-N'-cyclohexylurea, N-Cyclohexyl-N'-[4-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]phenyl]urea, (+-)-Talinolol, rac Talinolol, Talinololum [INN-Latin], CAS-57460-41-0, UNII-3S82268BKG, Talinolol?, 1-(4-(cyclohexylureido)phenoxy)-3-(tert-butylamino)-2-propanol, TALINOLOL [MI], 1-(3-(3-Cyclohexylureido)phenoxy)-3-(tert-butylamino)-2-propanol, TALINOLOL [MART.], TALINOLOL [WHO-DD], SCHEMBL78047, CHEMBL152067, GTPL4664, orb1306262, CHEBI:135533, QYB34394, Tox21_112171, BDBM50502344, (+-)-1-(p-(3-(tert-Butylamino)-2-hydroxypropoxy)phenyl)-3-cyclohexylurea, AKOS003382147, Tox21_112171_1, AT33613, DB11770, (+-)-1-(4-(3-(tert-Butylamino)-2-hydroxypropoxy)phenyl)-3-cyclohexylharnstoff, Urea, N-cyclohexyl-N'-(4-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)phenyl)-, (+-)-, NCGC00164542-02, ST079423, TS-08180, DB-072303, CS-0028144, NS00001539, D07184, AO-080/43379409, SR-01000945249, Q7679533, SR-01000945249-1, BRD-A94276798-001-01-4, F1905-6534, N-(4-{3-[(tert-butyl)amino]-2-hydroxypropoxy}phenyl)(cyclohexylamino)carboxami de
Theoretical properties:
molecular_formula: C20H33N3O3
molecular_weight: 363.5 g/mol
exact_mass: 363.25219192 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 8
heavy_atom_count: 26
topological_polar_surface_area: 82.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Talinolol is a member of ureas.
chembl: TALINOLOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Talinolol is a beta blocker.
Compound: Epanolol
SMILES: O=C(NCCNCC(O)COc1c(C#N)cccc1)Cc2ccc(O)cc2
InChIKey: YARKMNAWFIMDKV-UHFFFAOYSA-N
Synonyms: Epanolol, 86880-51-5, Epanololum, ICI-141292, ICI 141,292, 9KGC55KP6A, DTXSID90868959, Benzeneacetamide, N-(2-((3-(2-cyanophenoxy)-2-hydroxypropyl)amino)ethyl)-4-hydroxy-, benzeneacetamide, n-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-4-hydroxy-, ICI-141,292, N-(2-((3-(2-cyanophenoxy)-2-hydroxy-propyl)amino)ethyl)-2-(4-hydroxyphenyl)acetamide, N-[2-[[3-(2-cyanophenoxy)-2-hydroxy-propyl]amino]ethyl]-2-(4-hydroxyphenyl)acetamide, RefChem:590903, N-(2-((3-(2-cyanophenoxy)-2-hydroxypropyl)amino)ethyl)-4-hydroxyphenylacetamide, C07AB10, DTXCID20817011, Visacor, Epanololum [Latin], ICI141292, N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-2-(4-hydroxyphenyl)acetamide, Visacor;ICI141292, Ici 141292, N-(2-{[3-(2-cyanophenoxy)-2-hydroxypropyl]amino}ethyl)-2-(4-hydroxyphenyl)acetamide, UNII-9KGC55KP6A, Epanolol [USAN:INN:BAN], EPANOLOL [USAN], Epanolol (USAN/INN), EPANOLOL [INN], EPANOLOL [MI], EPANOLOL [MART.], EPANOLOL [WHO-DD], SCHEMBL78863, CHEMBL87697, CHEBI:4800, orb1709448, SCHEMBL29877018, LDA88051, HY-U00183, AKOS040733417, CS-7257, DB13757, (+-)-N-(2-((3-(o-Cyanophenoxy)-2-hydroxypropyl)amino)ethyl)-2-(p-hydroxyphenyl)acetamide, DA-74401, D06646, Q4859855, (+/-)-N-(2-((3-(O-CYANOPHENOXY)-2-HYDROXYPROPYL)AMINO)ETHYL)-2-(P-HYDROXYPHENYL)ACETAMIDE, Epanolol; Benzeneacetamide, N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-4-hydroxy-; N-[2-[[3-(2-Cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-4-hydroxybenzeneacetamide; Epanolol; ICI 141292; Visacor
Theoretical properties:
molecular_formula: C20H23N3O4
molecular_weight: 369.4 g/mol
exact_mass: 369.16885622 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 10
heavy_atom_count: 27
topological_polar_surface_area: 115 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Epanolol is a member of acetamides.
chembl: EPANOLOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Epanolol is a beta blocker. developed by Imperial Chemical Industries.
Compound: Mepindolol
SMILES: O(c1c2c([nH]c(c2)C)ccc1)CC(O)CNC(C)C
InChIKey: NXWGWUVGUSFQJC-UHFFFAOYSA-N
Synonyms: Mepindolol, 23694-81-7, Mepindololum, 1-(Isopropylamino)-3-[(2-methylindol-4-yl)oxy]-2-propanol, 00Q31ER368, 1-(Isopropylamino)-3-((2-methylindol-4-yl)oxy)-2-propanol, mepindololo, RefChem:156511, C07AA14, 1-(isopropylamino)-3-(2-methylindol-4-yloxy)-2-propanol sulfate, bis(4-(2-hydroxy-3-isopropylaminopropoxy)-2-methylindol) sulfate, 245-831-1, rac Mepindolol, 1-(Isopropylamino)-3-((2-methyl-1H-indol-4-yl)oxy)propan-2-ol, 1-[(2-methyl-1H-indol-4-yl)oxy]-3-(propan-2-ylamino)propan-2-ol, 1-[(2-Methyl-1H-indol-4-yl)oxy]-3-[(propan-2-yl)amino]propan-2-ol, Mepindolol (INN), MEPINDOLOL [INN], 2-Propanol, 1-[(1-methylethyl)amino]-3-[(2-methyl-1H-indol-4-yl)oxy]-, Mepindololum [INN-Latin], Mepindolol [INN:BAN], EINECS 245-831-1, 1-(isopropylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol, UNII-00Q31ER368, Betagon (Salt/Mix), Mepicor (Salt/Mix), Corindolan (Salt/Mix), MEPINDOLOL [MI], 1-[(1-Methylethyl)amino]-3-[(2-methyl-1H-indol-4-yl)oxy]-2-propanol, MEPINDOLOL [WHO-DD], SCHEMBL79365, CHEMBL65717, SH-E-222 (Salt/Mix), SCHEMBL30001523, DTXSID40865110, CHEBI:135082, YAA69481, 2-Propanol,1-[(1-methylethyl)amino]-3-[(2-methyl-1H-indol-4-yl)oxy]-, AKOS027378779, DB13530, MSK000360-100M, Mepindolol Solution in Methanol, 100ug/mL, NS00040876, D07181, L001371, Q2760233, 2-Propanol, 1-(isopropylamino)-3-[(2-methylindol-4-yl)oxy]-, 1-(Isopropylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]-2-propanol #
Theoretical properties:
molecular_formula: C15H22N2O2
molecular_weight: 262.35 g/mol
exact_mass: 262.168127949 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 19
topological_polar_surface_area: 57.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Mepindolol is a member of indoles.
chembl: MEPINDOLOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Mepindolol (Betagon) is a non-selective beta blocker. It is used to treat glaucoma.
Compound: 5-Ethyldeoxyuridine
SMILES: O=c1n(cc(CC)c([nH]1)=O)[C@@H]2O[C@H](CO)[C@H](C2)O
InChIKey: XACKNLSZYYIACO-DJLDLDEBSA-N
Synonyms: 5-Ethyldeoxyuridine, Edoxudin, RefChem:590587, 5-ethyl-3-(2'-deoxyribofuranosyl)uracil, edoxudine, 5-Ethyl-2'-deoxyuridine, 15176-29-1, 2'-Deoxy-5-ethyluridine, Edoxudina, beta-5-Ethyldeoxyuridine, Epoxudine, ORF 15817, RWJ 15817, Uridine, 2'-deoxy-5-ethyl-, Aedurid, EUDR, MLS000069564, 15ZQM81Y3R, CHEMBL318153, DTXSID4045890, ORF-15817, RWJ-15817, NSC-758405, SMR000058816, 5-ETHYL-3-(2'-DEOXYRIBOSYL)URACIL, Edoxudinum [Latin], Edoxudina [Spanish], Edoxudinum, Edoxudine [USAN:INN], beta-5-Ethyl-2'-deoxyuridine, CCRIS 2349, EINECS 239-226-1, BRN 0755089, UNII-15ZQM81Y3R, EtUdR, 5-Ethyl-dUrd, 5-Ethyl-1-(2'-deoxy-beta-D-ribofuranosyl)uracil, EDOXUDINE [INN], EDOXUDINE [MI], Edoxudine (USAN/INN), EDOXUDINE [USAN], Opera_ID_1297, EDOXUDINE [MART.], 5-ethyl-2''-deoxyuridine, cid_1814, EDOXUDINE [WHO-DD], SCHEMBL65579, cid_66377, MLS001076558, 2'-Deoxy-5-ethyl-D-uridine, orb1302909, DTXCID2025890, CHEBI:135051, HMS2234L05, 5-Ethyl-1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione, HY-B1011, Tox21_111390, BDBM50132292, EBC-26343, AKOS027320600, CS-4524, DB13421, ND08006, NSC 758405, 5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione, 5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione, DA-52814, MS-23610, CAS-15176-29-1, NS00024946, D03956, F85211, EN300-18385593, Q987691, BRD-K86892782-001-13-9, BRD-K86892782-001-17-0, 5-ethyl-1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione, 5-Ethyl-1-((2R,5R)-4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1H-pyrimidine-2,4-dione, 5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione
Theoretical properties:
Physical properties:
Descriptions:
chembl: EDOXUDINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: METABUTETHAMINE
SMILES: O=C(OCCNCC(C)C)c1cc(N)ccc1
InChIKey: BXMFKNRZTLNAFY-UHFFFAOYSA-N
Synonyms: METABUTETHAMINE, 4439-25-2, PSJ9VIF3RV, METABUTETHAMINE [WHO-DD], DTXSID60196150, 2-[(2-methylpropyl)amino]ethyl 3-aminobenzoate, 2-(ISOBUTYLAMINO)ETHANOL M-AMINOBENZOATE, 2-((2-methylpropyl)amino)ethyl 3-aminobenzoate, RefChem:811191, DTXCID70118641, 2-(2-methylpropylamino)ethyl 3-aminobenzoate, UNII-PSJ9VIF3RV, CHEMBL2110959, SCHEMBL29378294, CHEBI:81295, BXMFKNRZTLNAFY-UHFFFAOYSA-N, DB13578, C17723, Q1176265
Theoretical properties:
molecular_formula: C13H20N2O2
molecular_weight: 236.31 g/mol
exact_mass: 236.152477885 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 7
heavy_atom_count: 17
topological_polar_surface_area: 64.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Metabutethamine is a benzoate ester.
chembl: METABUTETHAMINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Metabutethamine is a local anesthetic once used in dentistry.
Compound: 2-ETHYL-1,3-HEXANEDIOL
SMILES: OC(C(CO)CC)CCC
InChIKey: RWLALWYNXFYRGW-UHFFFAOYSA-N
Synonyms: 2-ETHYL-1,3-HEXANEDIOL, 94-96-2, Ethohexadiol, 1,3-Hexanediol, 2-ethyl-, Repellent 612, Rutgers 612, Carbide 6-12, 6-12 insect repellent, 2-Ethyl-1,3-hexylene glycol, 2-Ethyl-3-propyl-1,3-propanediol, 3-Hydroxymethyl-n-heptan-4-ol, ENT 375, Latka 612, DTXSID4025292, NSC-3881, M9JGK7U88V, EPA Pesticide Chemical Code 041001, DTXCID405292, NSC3881, RefChem:138417, 2-Ethylhexane-1,3-diol, Ethyl hexanediol, Octylene glycol, etohexadiol, Ethylhexylene glycol, 6-12-Insect repellent, Diol-Kyowa 8, 2-Ethyl-1,3-hexandiol, NSC 3881, Ethyl hexylene glycol, 2-Ethylhexanediol-1,3, MFCD00004578, Compound 6-12, insect repellent, NCGC00091575-01, Diol-Kyowa 8; Ethohexadiol; NSC 3881, Ethohexadiol [USP], Caswell No. 445, Latka 612 [Czech], CAS-94-96-2, CCRIS 4034, Compound 6-12 insect repellent, HSDB 1716, EINECS 202-377-9, UNII-M9JGK7U88V, BRN 1735324, AI3-00375, EH diol, 2-Ethyl-13-hexanediol, ETHOHEXADIOL [MI], 2-Ethylhexane-1.3-diol, EC 202-377-9, ETHOHEXADIOL [HSDB], 2-ethyl-1,3-hexane diol, 2-ethyl-hexane-1,3-diol, Ethyl-1,3-hexane diol-2, SCHEMBL38007, ETHOHEXADIOL [MART.], 4-01-00-02597 (Beilstein Handbook Reference), ETHOHEXADIOL [WHO-DD], SCHEMBL1452580, SCHEMBL6901602, WLN: QY3&Y2&1Q, CHEMBL1451179, CHEBI:34273, Tox21_111152, Tox21_202003, Tox21_303253, MSK001520, SBB060488, AKOS002313502, AKOS016051411, Tox21_111152_1, DB13826, MSK001520-1000E, NCGC00091575-02, NCGC00091575-03, NCGC00256943-01, NCGC00259552-01, AS-80897, 2-Ethyl-1,3-hexanediol, analytical standard, E0119, NS00005681, ST50759403, SBI-0654054.0001, F995247, Q992192, SR-01000944444, SR-01000944444-1, (2RS,3RS;2RS,3SR)-2-ETHYLHEXANE-1,3-DIOL, BRD-A55455283-001-01-3, 2-Ethyl-1,3-hexanediol Solution in Ethylacetate, 1000ug/mL, InChI=1/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H, Repellent 612, 6-12, 2-Ethyl-1,3-hexylene glycol, 2-Ethyl-1,3-hexanediol,1,3-Hexanediol, 2-ethyl-, NSC 3881, 2-Ethyl-3-propyl-1,3-propanediol, 2-Ethylhexanediol, Octylene glycol, 3-Hydroxymethyl-n-heptan-4-ol, Rutgers 612, Diol-Kyowa 8, Ethohexadiol
Theoretical properties:
molecular_formula: C8H18O2
molecular_weight: 146.23 g/mol
exact_mass: 146.130679813 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 10
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: SLIGHTLY OILY LIQ
color: SLIGHTLY OILY LIQ
odor: ODORLESS
boiling_point: 244.2 °C @ 760 MM HG
melting_point: -40 °C
density: 0.9325 @ 22 °C/4 °C
solubility: SOL IN WATER 0.6% WT/WT; SOLUBILITY OF WATER IN ETHOHEXADIOL 10.8% WT/WT; SOL IN ETHANOL, ISOPROPANOL, PROPYLENE GLYCOL, CASTOR OIL
flash_point: 127 °C
vapor_pressure: LESS THAN 0.01 MM HG @ 20 °C
Descriptions:
pubchem: 2-Ethyl-1,3-hexanediol is an aliphatic alcohol.
chembl: ETHOHEXADIOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Rosocyanine and rubrocurcumin are two red colored materials, which are formed by the reaction between curcumin and borates.
Compound: BAMIFYLLINE
SMILES: O=c1n(c(=O)c2n(CCN(CCO)CC)c(nc2n1C)Cc3ccccc3)C
InChIKey: VVUYEFBRTFASAH-UHFFFAOYSA-N
Synonyms: BAMIFYLLINE, 2016-63-9, Bamiphylline, Benzetamophylline, Bamifilina, Bamifyllinum, AC-3810 FREE BASE, ZTY15D026H, BAX-2739Z FREE BASE, DTXSID0022642, bamifillina, RefChem:116414, DTXCID402642, R03DA08, 8'-Benzyl-7-2-(ethyl(2-hydroxyethyl)amino)ethyltheophylline, 8-benzyl-7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione, Bamifyllin, Bamifylline (INN), 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione, BAMIFYLLINE [INN], Bamifylline [INN:BAN], Bamifilina [INN-Spanish], Bamifyllinum [INN-Latin], NCGC00182061-02, UNII-ZTY15D026H, 8-benzyl-7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione, 8-Benzyl-7-{2-[ethyl(2-hydroxyethyl)amino]ethyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione, 8012CB; 8102 CB; 8'-Benzyl-7-(2-[ethyl(2-hydroxyethyl)amino]ethyl)theophylline; Bamiphylline; Benzetamophylline; Benzethamophylline, BAMIFYLLINE [MI], BAMIFYLLINE [WHO-DD], SCHEMBL219043, orb2566882, CHEMBL2110760, 8-Benzyl-7-2-(ethyl(2-hydroxyethyl)amino)ethyltheophylline, CHEBI:135605, VVUYEFBRTFASAH-UHFFFAOYSA-N, CAA01663, 8012 CB, DB13203, HY-135501, NS00008220, D07491, SR-01000883957, Q4853500, SR-01000883957-1, 8-Benzyl-7-[2-[ethyl-(2-hydroxyethyl)amino]ethyl]theophylline, 8-BENZYL-7-(2-(ETHYL(2-HYDROXYETHYL)AMINO)ETHYL)THEOPHYLLINE, 1H-PURINE-2,6-DIONE, 7-(2-(ETHYL(2-HYDROXYETHYL)AMINO)ETHYL)-3,7-DIHYDRO-1,3-DIMETHYL-8-(PHENYLMETHYL)-, 7-{2-[ethyl(2-hydroxyethyl)amino]ethyl}-1,3-dimethyl-8-(phenylmethyl)-3,7-dihydro-1H-purine-2,6-dione, 8-Benzyl-7-(2-[ethyl(2-hydroxyethyl)amino]ethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione #
Theoretical properties:
molecular_formula: C20H27N5O3
molecular_weight: 385.5 g/mol
exact_mass: 385.21138974 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 8
heavy_atom_count: 28
topological_polar_surface_area: 81.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Bamifylline is an oxopurine.
chembl: BAMIFYLLINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Bamifylline is a drug of the xanthine chemical class which acts as a selective adenosine A1 receptor antagonist.
Compound: Eprozinol
SMILES: O(C(c1ccccc1)CN2CCN(CCC(O)c3ccccc3)CC2)C
InChIKey: QSRHLIUOSXVKTG-UHFFFAOYSA-N
Synonyms: Eprozinol, 32665-36-4, Eprozinolum, IJ21AK8IVJ, 3-[4-(2-methoxy-2-phenylethyl)piperazin-1-yl]-1-phenylpropan-1-ol, DTXSID10865642, 4-(beta-Methoxyphenethyl)-alpha-phenyl-1-piperazinepropanol, eprozinolo, 3-(4-(2-methoxy-2-phenylethyl)piperazin-1-yl)-1-phenylpropan-1-ol, RefChem:921068, DTXCID90814032, R03DX02, 4-(2-Methoxy-2-phenylethyl)-alpha-phenyl-1-piperazinepropanol, 251-146-9, Eupneron, Eprozinol (INN), EPROZINOL [INN], Eprozinol [INN:DCF], Eprozinolum [INN-Latin], EINECS 251-146-9, UNII-IJ21AK8IVJ, EPROZINOL [MI], EPROZINOL [WHO-DD], SCHEMBL250679, CHEMBL2107691, CHEBI:135497, QSRHLIUOSXVKTG-UHFFFAOYSA-N, 1-Piperazinepropanol, 4-(beta-methoxyphenethyl)-alpha-phenyl-, 1-Piperazinepropanol, 4-(2-methoxy-2-phenylethyl)-alpha-phenyl-, DB13395, NS00059388, D07379, Q5383939, 4-(.BETA.-METHOXYPHENETHYL)-.ALPHA.-PHENYL-1-PIPERAZINEPROPANOL, (RS)-3-(4-(2-METHOXY-2-PHENYLETHYL)PIPERAZIN-1-YL)-1-PHENYLPROPAN-1-OL
Theoretical properties:
molecular_formula: C22H30N2O2
molecular_weight: 354.5 g/mol
exact_mass: 354.230728204 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 8
heavy_atom_count: 26
topological_polar_surface_area: 35.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Eprozinol is a benzyl ether.
chembl: EPROZINOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Eprozinol is a drug for obstructive airway disease.
Compound: 118343-19-4
SMILES: N1=C(NCC1)CN2C(c3ccccc3C2)C
InChIKey: SGOFAUSEYBZKDQ-UHFFFAOYSA-N
Synonyms: 118343-19-4, BRL 44408, 2-((4,5-Dihydro-1H-imidazol-2-yl)methyl)-2,3-dihydro-1-methyl-1H-isoindole, 2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole, ZET7B198W2, 2-[(4,5-Dihydro-1H-imidazol-2-yl)methyl]-2,3-dihydro-1-methyl-1H-isoindole, 1H-Isoindole, 2-((4,5-dihydro-1H-imidazol-2-yl)methyl)-2,3-dihydro-1-methyl-, 2-(2H-(1-methyl-1,3-dihydroisoindole)methyl)-4,5-dihydroimidazole, BRL-48553, BRL-48962, RefChem:121463, Brl-44408, BRL44408, UNII-ZET7B198W2, BRL44408;BRL-44408, SGOFAUSEYBZKDQ-UHFFFAOYSA-N, GTPL525, CHEMBL216097, SCHEMBL7596949, SCHEMBL29546510, BDBM82520, DTXSID30922665, PDSP1_001744, PDSP2_001727, 2-[(4,5-Dihydro-1H-imidazol-2-yl)methyl]-1-methyl-2,3-dihydro-1H-isoindole, BRL 44408?, CAS_121850, FB19011, NSC_121850, NCGC00025023-02, HY-12716, CS-0012292, L000144, Q4836377, BRD-A67949680-050-01-7
Theoretical properties:
molecular_formula: C13H17N3
molecular_weight: 215.29 g/mol
exact_mass: 215.142247555 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 16
topological_polar_surface_area: 27.6 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: BRL-44408 is a drug used in scientific research which acts as a selective antagonist for the α2A-adrenergic receptor. It has been suggested as having potential therapeutic application in the treatment of extrapyramidal side effects produced by some antipsychotic medications.
Compound: salvinorin B methoxymethyl ether
SMILES: O=C1O[C@H](c2cocc2)C[C@]3([C@H]1CC[C@@]4([C@@H]3C(=O)[C@@H](OCOC)C[C@H]4C(=O)OC)C)C
InChIKey: KFVUSZPWUZBAPF-AGQYDFLVSA-N
Synonyms: salvinorin B methoxymethyl ether, DTXSID201028497, RefChem:181053, DTXCID901514069, CHEMBL258098, methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-9-(methoxymethoxy)-6a,10b-dimethyl-4,10-dioxododecahydro-2H-naphtho[2,1-c]pyran-7-carboxylate, U99, SCHEMBL30658736, BDBM50374634, Methyl (2S,4aR,6aR,7R,9S,10aS,10bR)- 2-(3-furyl)-9-methoxymethoxy-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a- octahydro-1H-benzo[f]isochromene-7-carboxylate
Theoretical properties:
molecular_formula: C23H30O8
molecular_weight: 434.5 g/mol
exact_mass: 434.19406791 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 6
heavy_atom_count: 31
topological_polar_surface_area: 101 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: SALVINORIN B METHOXYMETHYL ETHER is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Salvinorin B methoxymethyl ether, also known as 2-O-methoxymethylsalvinorin B (2-MMSB) is a semisynthetic analogue of the natural product salvinorin A which is used in scientific research.
It has a longer duration of action of around 2 to 3 hours, compared to less than 30 minutes for salvinorin A, and has increased affinity and potency at the κ-opioid receptor. It is prepared from salvinorin B. The crystal structure is almost superimposable with that of salvinorin A. Structures bound to the κ-opioid receptor have also been reported.
Salvinorin B methoxymethyl ether has a Ki of 0.60 nM at the κ opioid receptor, and is around five times more potent than salvinorin A in animal studies, although it is still only half as potent as its ethoxymethyl ether homologue, salvinorin B ethoxymethyl ether (2-O-ethoxymethylsalvinorin B; 2-EMSB; "symmetry").
The drug was encountered online as a novel designer drug in 2020.
Compound: Afegostat
SMILES: O[C@H]1[C@H](O)CNC[C@@H]1CO
InChIKey: QPYJXFZUIJOGNX-HSUXUTPPSA-N
Synonyms: Afegostat, Isofagomine, (3R,4R,5R)-5-(HYDROXYMETHYL)PIPERIDINE-3,4-DIOL, 169105-89-9, iso-Fagomine, 5-Hydroxymethyl-3,4-piperidinediol, G23AP190YS, 3,4-piperidinediol, 5-(hydroxymethyl)-, (3R,4R,5R)-, DTXSID20168651, afegostatum, RefChem:553134, DTXCID0091142, CHEBI:43325, D-Isofagomine, 5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE, CHEMBL206468, IFM, Isofagomine, hydrochloride, Afegostat [INN], Isofagomine hydrochloride, Afegostat [USAN:INN], 161302-93-8, UNII-G23AP190YS, 1oif, Afegostat (USAN/INN), AFEGOSTAT [USAN], ISOFAGOMINE [MI], AFEGOSTAT [WHO-DD], SCHEMBL581577, AFEGOSTAT (ISOFAGOMINE), GTPL7410, orb1706270, CHEBI:194390, QPYJXFZUIJOGNX-HSUXUTPPSA-N, EX-A9285, UGA10589, BDBM50182801, AKOS006348872, AT49719, DB04545, MI45273, HY-14829, CS-0003581, NS00069266, D09576, Q21396373, (3R,4R,5R)-5-(Hydroxymethyl)piperidine-3,4-diol, 8, Afegostat; isofagomine; (3R,4R,5R)-5-(HYDROXYMETHYL)PIPERIDINE-3,4-DIOL
Theoretical properties:
molecular_formula: C6H13NO3
molecular_weight: 147.17 g/mol
exact_mass: 147.08954328 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 10
topological_polar_surface_area: 72.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Afegostat is a member of piperidines.
chembl: AFEGOSTAT is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Afegostat (INN; also known as isofagomine; planned trade name Plicera) was an experimental drug for the treatment of certain forms of Gaucher's disease that was being developed by Amicus Therapeutics and Shire plc until a failed clinical trial in 2009 led to termination of its development. The substance was used in form of the tartrate.
Compound: Triisopropylamine
SMILES: N(C(C)C)(C(C)C)C(C)C
InChIKey: RKBCYCFRFCNLTO-UHFFFAOYSA-N
Synonyms: Triisopropylamine, 3424-21-3, Caswell No. 892, 2-Propanamine, N,N-bis(1-methylethyl)-, UNII-Y67CF9Z56L, N,N-Bis(1-methylethyl)-2-propanamine, Y67CF9Z56L, EINECS 222-317-5, EPA Pesticide Chemical Code 004210, DTXSID1042493, RefChem:191701, DTXCID9022493, 222-317-5, triisopropyl-amine, Tris(isopropylamine), N,N-di(propan-2-yl)propan-2-amine, N,N-diisopropylpropan-2-amine, 2-Propanamine,N,N-bis(1-methylethyl)-, N,N,N-triisopropylamine, thisopropylamine, tri-isopropylamin, tri-iso-propylamine, SCHEMBL22407, SCHEMBL97255, N,N-diisopropylpropane-2-amine, SCHEMBL3751552, SCHEMBL4397869, AKOS006275559, DB-210677, NS00029628, Q8214065
Theoretical properties:
molecular_formula: C9H21N
molecular_weight: 143.27 g/mol
exact_mass: 143.167399674 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 3
heavy_atom_count: 10
topological_polar_surface_area: 3.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Triisopropylamine is an organic chemical compound consisting of three isopropyl groups bound to a central nitrogen atom. As a hindered tertiary amine, it can be used as a non-nucleophilic base and as a stabilizer for polymers; however, its applications are limited by its relatively high cost and difficult synthesis.