Mrv1572004221606342D          

 25 25  0  0  1  0            999 V2000
    4.5548   -1.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5548   -0.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8403   -1.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8403   -0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1258   -1.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3044   -0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900    1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900   -0.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8755    0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679   -0.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4465   -0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0189    1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969   -0.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3044    0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1258   -0.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8755   -0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113   -0.1891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0189    1.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824   -0.1891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    0.6359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7334    2.2859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3044    2.2859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610   -0.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5583    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4113   -1.0141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11 10  1  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 14 12  1  0  0  0  0
 15  4  2  0  0  0  0
 15  5  1  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 12  1  0  0  0  0
 19 10  1  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  1  0  0  0
 21 18  2  0  0  0  0
 22 18  1  0  0  0  0
 23 11  1  0  0  0  0
 23 16  1  0  0  0  0
 17 25  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM020252

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.[H][C@](O)(CNCCOC1=CC=C(CC(O)=O)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO4.ClH/c20-17(15-4-2-1-3-5-15)13-19-10-11-23-16-8-6-14(7-9-16)12-18(21)22;/h1-9,17,19-20H,10-13H2,(H,21,22);1H/t17-;/m0./s1

> <INCHI_KEY>
KCEFVYIWOQSJCH-LMOVPXPDSA-N

> <FORMULA>
C18H22ClNO4

> <MOLECULAR_WEIGHT>
351.83

> <EXACT_MASS>
351.1237359

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.196115571272166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(2-{[(2R)-2-hydroxy-2-phenylethyl]amino}ethoxy)phenyl]acetic acid hydrochloride

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-0.29021613003746444

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.120494525467876

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7776705840804756

> <JCHEM_PKA_STRONGEST_BASIC>
9.005050786714868

> <JCHEM_POLAR_SURFACE_AREA>
78.79

> <JCHEM_REFRACTIVITY>
87.12829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
talibegronumtalibegron hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
ZD 2079

> <CAS>
178600-17-4

$$$$