194702
  -OEChem-09242013233D

 30 32  0     0  0  0  0  0  0999 V2000
    3.7371   -2.0365    0.9746 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2397   -1.0556    0.0407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7465    1.1636    0.1447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4481   -0.1778   -1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1353   -0.5610   -0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021   -0.0002   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8081    0.3991   -0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1468   -0.6268    1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8509    0.8798    1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0311   -0.0282    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232   -1.9227   -0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648    1.7739   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2744   -1.4031    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257   -2.3430   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748    0.9315    0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5137    2.7137   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163    2.2933    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    0.7136   -2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795   -0.9685   -2.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9253   -1.1095    2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1870   -0.8242    0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7353    1.4619    0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5438    1.1852    2.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1547   -2.0161   -0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6041   -2.6698   -0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3538    2.1662   -1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5073   -3.4089    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    0.6563    0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131    3.7743   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542    3.0259    0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15881

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GPPLXTFJYCQMRB-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
ClC1=C2C=CC=CC2=C(CC2=NCCN2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H13ClN2/c15-13-6-5-10(9-14-16-7-8-17-14)11-3-1-2-4-12(11)13/h1-6H,7-9H2,(H,16,17)

> <INCHI_KEY>
GPPLXTFJYCQMRB-UHFFFAOYSA-N

> <FORMULA>
C14H13ClN2

> <MOLECULAR_WEIGHT>
244.72

> <EXACT_MASS>
244.0767261

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9993433757363208

> <JCHEM_AVERAGE_POLARIZABILITY>
26.00427617669626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4-chloronaphthalen-1-yl)methyl]-4,5-dihydro-1H-imidazole

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
2.7971616260000003

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.18239781128791

> <JCHEM_POLAR_SURFACE_AREA>
24.39

> <JCHEM_REFRACTIVITY>
70.32430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
1

$$$$