Mrv1909 07301915492D          

 33 35  0  0  0  0            999 V2000
   -1.4256   -2.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1401   -2.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546   -2.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546   -1.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1401   -0.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256   -1.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546    1.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546    0.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1401   -0.0506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5690    1.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2835    1.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2835    0.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5690   -0.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256    0.3618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256    1.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112    1.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    1.1868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    0.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112   -0.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1401   -3.3506    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7177    1.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322    1.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466    1.5993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611    1.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5756    1.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2900    1.1868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5756    2.4243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2900    0.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5756   -0.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5756   -0.8756    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5756   -1.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7506   -0.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4006   -0.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
  2 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  2  0  0  0  0
 25 26  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02645

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(=O)(=O)CCNC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H30ClN3O5S/c24-21-8-6-20(7-9-21)23(19-4-2-1-3-5-19)27-13-11-26(12-14-27)15-16-32-18-22(28)25-10-17-33(29,30)31/h1-9,23H,10-18H2,(H,25,28)(H,29,30,31)/t23-/m1/s1

> <INCHI_KEY>
AMEISBSESQNSRD-HSZRJFAPSA-N

> <FORMULA>
C23H30ClN3O5S

> <MOLECULAR_WEIGHT>
496.02

> <EXACT_MASS>
495.15947

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
51.75381199960317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-(2-{4-[(R)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetamido]ethane-1-sulfonic acid

> <JCHEM_LOGP>
0.5388040178872906

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.809093451106612

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0693186177531493

> <JCHEM_PKA_STRONGEST_BASIC>
7.216401016546065

> <JCHEM_POLAR_SURFACE_AREA>
99.18

> <JCHEM_REFRACTIVITY>
128.27169999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-[2-(carboxymethoxy)ethyl]-4-[(R)-(4-chlorophenyl)(phenyl)methyl]-1-hydroxypiperazin-1-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02645

> <NAME>
Levocetirizine Taurine Conjugated Metabolite (M8)

> <UNII>
32M769OW96

$$$$