PFZ
  Mrv0541 02231216202D          

 22 23  0  0  0  0            999 V2000
    0.7479    0.2489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5594    0.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964    1.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0636    0.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994   -0.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5980   -0.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4095   -0.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9439   -0.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7554   -0.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0326    0.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279   -1.0970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164    2.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934    2.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220    2.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6735    1.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650   -1.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9279   -2.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623   -1.6051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -0.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020    0.8032    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3420    3.4950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  3 12  2  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02617

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCC[C@](O)(CN1C=CN=C1)C1=CC=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C17H22Cl2N2O/c1-2-3-4-5-8-17(22,12-21-10-9-20-13-21)15-7-6-14(18)11-16(15)19/h6-7,9-11,13,22H,2-5,8,12H2,1H3/t17-/m0/s1

> <INCHI_KEY>
WJBNLGBHMWNHRZ-KRWDZBQOSA-N

> <FORMULA>
C17H22Cl2N2O

> <MOLECULAR_WEIGHT>
341.275

> <EXACT_MASS>
340.11091875

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.22859692518748234

> <JCHEM_AVERAGE_POLARIZABILITY>
35.84095837736146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-(2,4-dichlorophenyl)-1-(1H-imidazol-1-yl)octan-2-ol

> <ALOGPS_LOGP>
4.99

> <JCHEM_LOGP>
4.962053110000001

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.410203018104326

> <JCHEM_PKA_STRONGEST_BASIC>
6.4717899243769965

> <JCHEM_POLAR_SURFACE_AREA>
38.05

> <JCHEM_REFRACTIVITY>
91.66039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02617

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02560

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(N-Imidazolyl)-2-Hydroxy-2-(2,3-Dichlorophenyl)Octane

$$$$