Mrv1572004221605222D          

 25 25  0  0  0  0            999 V2000
    1.1908   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    3.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    3.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -3.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -3.1625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4763   -1.5125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2382    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    4.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -4.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    4.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    4.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -0.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -0.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1944    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -3.5750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -1.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  1  0  0  0  0
 12  3  2  0  0  0  0
 12  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13 11  1  6  0  0  0
 14  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 14 17  1  1  0  0  0
 18 11  1  0  0  0  0
 19 16  2  0  0  0  0
 20 16  1  0  0  0  0
 21 17  2  0  0  0  0
 22 15  1  0  0  0  0
 22 17  1  0  0  0  0
 13 24  1  1  0  0  0
 14 25  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM019008

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.[H][C@]1(CN)CC[C@@]([H])(CC1)C(=O)OC1=CC=C(CCC(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H23NO4.ClH/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20;/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20);1H/t13-,14-;

> <INCHI_KEY>
USROQQUKEBHOFF-SKKCDYJJSA-N

> <FORMULA>
C17H24ClNO4

> <MOLECULAR_WEIGHT>
341.83

> <EXACT_MASS>
341.139386

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.21834550999424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{4-[(1r,4r)-4-(aminomethyl)cyclohexanecarbonyloxy]phenyl}propanoic acid hydrochloride

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
0.3348081542082723

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.496540536468224

> <JCHEM_PKA_STRONGEST_BASIC>
10.220202436752421

> <JCHEM_POLAR_SURFACE_AREA>
89.62000000000002

> <JCHEM_REFRACTIVITY>
82.35899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
neuer hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cetraxate hydrochloride

> <CAS>
27724-96-5

$$$$