Mrv0541 07091309132D          

 17 19  0  0  0  0            999 V2000
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0150    3.4338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  2  1  0  0  0  0
 11 10  2  0  0  0  0
 13  8  1  0  0  0  0
 14  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  2  0  0  0  0
 16  9  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00364

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=NC2=C(C=CC(Cl)=C2)N1C1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14ClN3O/c13-8-1-2-11-10(7-8)15-12(17)16(11)9-3-5-14-6-4-9/h1-2,7,9,14H,3-6H2,(H,15,17)

> <INCHI_KEY>
DOAYWDKFDPSTSV-UHFFFAOYSA-N

> <FORMULA>
C12H14ClN3O

> <MOLECULAR_WEIGHT>
251.712

> <EXACT_MASS>
251.082539792

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.999173219914666

> <JCHEM_AVERAGE_POLARIZABILITY>
26.177827453221468

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-1-(piperidin-4-yl)-1H-1,3-benzodiazol-2-ol

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.111667614

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.729584259001873

> <JCHEM_PKA_STRONGEST_BASIC>
10.061513124499616

> <JCHEM_POLAR_SURFACE_AREA>
50.08

> <JCHEM_REFRACTIVITY>
66.2806

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00364

> <NAME>
5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one

> <UNII>
53TAT94YDS

$$$$