Mrv1652312081619462D          

 55 60  0  0  0  0            999 V2000
   -0.9618    2.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473    2.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618    1.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763    2.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763   -0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3907   -1.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1052   -0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1052   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3907    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8197   -1.2534    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473   -0.0159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816   -0.8409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672   -1.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473   -0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961   -1.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106   -0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -1.2534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0395   -0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540   -1.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4685   -0.8409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2120    3.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9265    2.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9265    2.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2120    1.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4976    2.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4976    2.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7831    1.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7831    0.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4976    0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2120    0.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9265    0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9265   -0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6410   -0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3555   -0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0699   -0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0699   -1.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3555   -2.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6410   -1.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9265   -2.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2120   -1.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2120   -0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4976   -0.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4976   -2.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7831   -1.6554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4976   -2.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0127   -0.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0686    0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0686   -0.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542    0.8196    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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
  7 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
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 18 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 26  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 38 47  2  0  0  0  0
 47 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 35 52  1  0  0  0  0
 34 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000984

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1.OC(=O)C1=CC2=CC=CC=C2C(CC2=C(O)C(=CC3=CC=CC=C23)C(O)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H16O6.C21H27ClN2O2/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-10,24-25H,11H2,(H,26,27)(H,28,29);1-9,21,25H,10-17H2

> <INCHI_KEY>
ASDOKGIIKXGMNB-UHFFFAOYSA-N

> <FORMULA>
C44H43ClN2O8

> <MOLECULAR_WEIGHT>
763.28

> <EXACT_MASS>
762.2707941

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
38.87642328356734

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)ethan-1-ol; 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
6.052028528999998

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.9836554695425326

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3815762424813327

> <JCHEM_PKA_STRONGEST_BASIC>
-6.324260579407842

> <JCHEM_POLAR_SURFACE_AREA>
115.06000000000002

> <JCHEM_REFRACTIVITY>
107.16979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxyzine; pamoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000984

> <NAME>
Hydroxyzine pamoate

> <DRUG_DRUGBANK_ID>
DB00557

> <DRUG_NAME>
Hydroxyzine

> <CAS_NUMBER>
10246-75-0

> <UNII>
M20215MUFR

$$$$