77918
  -OEChem-10051720383D

 22 23  0     0  0  0  0  0  0999 V2000
    1.5454   -0.0459   -0.4982 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825    0.7490    0.7348 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3841   -0.0606   -1.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014   -0.0246   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4899    1.1996   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5147   -1.2151   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1554   -1.1386    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1780    1.0640   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6918    1.2333    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7167   -1.1814    0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1743   -0.6226    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3052    0.0428    0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4608   -0.9606   -2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4792    0.7988   -2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225    2.1345   -0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669   -2.1756   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8391   -2.1517   -0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801    2.0687   -0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1499    2.1865    0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1943   -2.1084    0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9019   -1.1692    1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2409    0.0690    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  2  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04581

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C(N1C=CN=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N2/c1-2-4-10(5-3-1)8-12-7-6-11-9-12/h1-7,9H,8H2

> <INCHI_KEY>
KKKDZZRICRFGSD-UHFFFAOYSA-N

> <FORMULA>
C10H10N2

> <MOLECULAR_WEIGHT>
158.1998

> <EXACT_MASS>
158.08439833

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.22605865482696358

> <JCHEM_AVERAGE_POLARIZABILITY>
17.067680807809758

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-benzyl-1H-imidazole

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.802924976

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.465513091003241

> <JCHEM_POLAR_SURFACE_AREA>
17.82

> <JCHEM_REFRACTIVITY>
48.52210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$