5504
  -OEChem-10051719233D

 24 25  0     0  0  0  0  0  0999 V2000
   -2.0967   -1.1026   -0.1176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103    1.1712   -0.0232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578    0.0866   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1881   -0.8779    0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750    0.1391   -1.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2328    0.6570    0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087    0.0603   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5136    1.2286   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4783   -1.1800   -0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057    1.1556    0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703   -1.2530    0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2841   -0.0851    0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9810   -1.2971    1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1217   -1.2985    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4103    1.0660   -2.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4362   -0.6842   -2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1833    1.0311    0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1191    1.0259    1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7699   -2.0225   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    2.2003   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0086   -2.0961   -0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1833    2.0648    0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1206   -2.2190    0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2121   -0.1420    1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00797

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C(C1=NCCN1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12)

> <INCHI_KEY>
JIVZKJJQOZQXQB-UHFFFAOYSA-N

> <FORMULA>
C10H12N2

> <MOLECULAR_WEIGHT>
160.2157

> <EXACT_MASS>
160.100048394

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9994349626004176

> <JCHEM_AVERAGE_POLARIZABILITY>
17.93806079325163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-benzyl-4,5-dihydro-1H-imidazole

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
1.2036401929999996

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.2476773435235

> <JCHEM_POLAR_SURFACE_AREA>
24.39

> <JCHEM_REFRACTIVITY>
49.06930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$