Mrv1909 07301916012D          

 25 26  0  0  0  0            999 V2000
   -3.0340   -2.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7485   -2.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7485   -1.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0340   -1.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195   -1.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195   -2.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8906    0.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6051   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6051   -1.0935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8906    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6051    1.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195    0.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4629   -2.7435    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8906   -1.5060    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6051    2.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761   -1.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383   -1.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527   -1.0935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383   -2.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761   -2.7435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527   -2.7435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9672   -1.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6817   -1.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9672   -2.3310    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
  2 14  1  0  0  0  0
 11 16  1  0  0  0  0
  9 15  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 21  2  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02649

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)NC(CS[C@H](C1=CC=C(O)C=C1)C1=CC=C(Cl)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18ClNO4S/c1-11(21)20-16(18(23)24)10-25-17(12-2-6-14(19)7-3-12)13-4-8-15(22)9-5-13/h2-9,16-17,22H,10H2,1H3,(H,20,21)(H,23,24)/t16?,17-/m0/s1

> <INCHI_KEY>
OKZVPXPSRARYOK-DJNXLDHESA-N

> <FORMULA>
C18H18ClNO4S

> <MOLECULAR_WEIGHT>
379.86

> <EXACT_MASS>
379.0645069

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
38.76469828712504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(R)-(4-chlorophenyl)(4-hydroxyphenyl)methyl]sulfanyl}-2-acetamidopropanoic acid

> <JCHEM_LOGP>
3.2773331983333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.486146379662154

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.667953323022025

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9964068618481854

> <JCHEM_POLAR_SURFACE_AREA>
86.63

> <JCHEM_REFRACTIVITY>
98.09789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <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>
DBMET02649

> <NAME>
Levocetirizine 4-chloro-4'-hydroxybenzhydryl Mercapturate Metabolites (M10a and M10b)

$$$$