557
  Mrv0541 02231214462D          

 26 28  0  0  1  0            999 V2000
    1.6500   -4.1746    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.6995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.0495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 14  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00557

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2

> <INCHI_KEY>
ZQDWXGKKHFNSQK-UHFFFAOYSA-N

> <FORMULA>
C21H27ClN2O2

> <MOLECULAR_WEIGHT>
374.904

> <EXACT_MASS>
374.176105825

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6693106014108477

> <JCHEM_AVERAGE_POLARIZABILITY>
41.98533443597747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)ethan-1-ol

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
3.4129695053333338

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121227700420052

> <JCHEM_PKA_STRONGEST_BASIC>
7.446609646889332

> <JCHEM_POLAR_SURFACE_AREA>
35.940000000000005

> <JCHEM_REFRACTIVITY>
107.07420000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00557

> <SECONDARY_ACCESSION_NUMBERS>
APRD00688

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Hydroxyzine

> <SYNONYMS>
Hidroxizina; Hychotine; Hydroksyzyny; Hydroxine; Hydroxizine; Hydroxizinum; Hydroxycine; Hydroxyzin; Hydroxyzine; Hydroxyzinum; Idrossizina

> <PRODUCTS>
Atarax; Atarax Cap 10mg; Atarax Cap 25mg; Atarax Cap 50mg; Atarax Im Sol 50mg/ml; HydrOXYzine Hydrochloride; HydrOXYzine hydrochloride; Hydroxyzine; Hydroxyzine HCL; Hydroxyzine HCl; Hydroxyzine Hydrochloride; Hydroxyzine Hydrochloride Injection; Hydroxyzine Hydrochloride Injection USP; Hydroxyzine Hydrochloride Injection, USP; Hydroxyzine Pamoate; Hydroxyzine hydrochloride; Hydroxyzine pamoate; Hydroxyzine-10; Hydroxyzine-25; Hydroxyzine-50; MKH Dose Pack; Multipax Cap 10mg; Multipax Cap 25mg; Novo-hydroxyzin; Nu-hydroxyzine; Orgatrax; PMS Hydroxyzine Cap 10mg; PMS Hydroxyzine Cap 25mg; PMS Hydroxyzine Cap 50mg; PMS Hydroxyzine Syr 10mg/5ml; Riva-hydroxyzin 10mg Capsules; Riva-hydroxyzin 25mg Capsules; Riva-hydroxyzin 50mg Capsules; Vistaril

> <INTERNATIONAL_BRANDS>
Hyzine; Masmoran; Rezine; Vistaject-50; Vistazine

> <SALTS>
Hydroxyzine hydrochloride; Hydroxyzine pamoate

$$$$