Mrv1909 02292002222D          

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M  END
> <DATABASE_ID>
DBSALT002941

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@](O)(CN[C@@]1([H])CCC2=C(C1)C=C(OCC(=O)OCC)C=C2)C1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26ClNO4.ClH/c1-2-27-22(26)14-28-20-9-7-15-6-8-19(11-17(15)12-20)24-13-21(25)16-4-3-5-18(23)10-16;/h3-5,7,9-10,12,19,21,24-25H,2,6,8,11,13-14H2,1H3;1H/t19-,21-;/m0./s1

> <INCHI_KEY>
NQIZCDQCNYCVAS-RQBPZYBGSA-N

> <FORMULA>
C22H27Cl2NO4

> <MOLECULAR_WEIGHT>
440.36

> <EXACT_MASS>
439.1317138

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9980269471172016

> <JCHEM_AVERAGE_POLARIZABILITY>
43.16536608326374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-{[(7S)-7-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}acetate hydrochloride

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
3.885676996999999

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.032856810234264

> <JCHEM_PKA_STRONGEST_BASIC>
9.704024009635285

> <JCHEM_POLAR_SURFACE_AREA>
67.78999999999999

> <JCHEM_REFRACTIVITY>
109.08719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-yl hexanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002941

> <NAME>
Amibegron hydrochloride

> <DRUG_DRUGBANK_ID>
DB05395

> <DRUG_NAME>
Amibegron

> <CAS_NUMBER>
121524-09-2

> <UNII>
N910CJ679E

$$$$