448632
  -OEChem-10051723573D

 19 20  0     0  0  0  0  0  0999 V2000
    4.5323   -0.0229    0.0066 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826   -1.0233    0.3683 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6117    0.5769   -0.2052 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0215    0.0262   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4209    0.0421   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310    1.2072    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066   -1.1701   -0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3216    1.0172   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1257    1.1919    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1014   -1.1855   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8110   -0.0044    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4927   -0.6553    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    2.1515    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828   -2.1049   -0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8526   -1.9198    0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    2.0154   -0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6658    2.1195    0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6223   -2.1243   -0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3046   -1.3258    0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02974

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC=C(C=C1)C1=CN=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C9H7ClN2/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H,(H,11,12)

> <INCHI_KEY>
DVKIFCXVRCGAEE-UHFFFAOYSA-N

> <FORMULA>
C9H7ClN2

> <MOLECULAR_WEIGHT>
178.618

> <EXACT_MASS>
178.029775941

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.29196756722355466

> <JCHEM_AVERAGE_POLARIZABILITY>
17.86125500419742

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(4-chlorophenyl)-1H-imidazole

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.026046955

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.315720985167037

> <JCHEM_PKA_STRONGEST_BASIC>
6.615290748491771

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
48.83129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$