Mrv0541 07091309062D          

 14 15  0  0  0  0            999 V2000
   -0.9345    0.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635    0.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345    1.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635    1.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735   -0.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118   -1.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608   -1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991   -2.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490    0.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490    1.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490   -0.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490    2.5326    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4236   -2.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650   -0.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00103

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1(CCNCC1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14ClNO/c12-10-3-1-9(2-4-10)11(14)5-7-13-8-6-11/h1-4,13-14H,5-8H2

> <INCHI_KEY>
LZAYOZUFUAMFLD-UHFFFAOYSA-N

> <FORMULA>
C11H14ClNO

> <MOLECULAR_WEIGHT>
211.688

> <EXACT_MASS>
211.076391782

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9959595488242432

> <JCHEM_AVERAGE_POLARIZABILITY>
22.221416836086455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-chlorophenyl)piperidin-4-ol

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
1.3774676283333334

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.965810743796887

> <JCHEM_PKA_STRONGEST_BASIC>
9.391823509141396

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
57.7247

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET00103

> <NAME>
4-(4-chlorophenyl)-4-hydroxypiperidine

> <UNII>
UND92FKS0W

$$$$