69590
  -OEChem-10051723573D

 19 20  0     0  0  0  0  0  0999 V2000
    1.7730   -1.0209    0.3675 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1983    0.5825   -0.2068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4336    0.0239   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0090    0.0431   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468    1.2026    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150   -1.1746   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072    1.0204   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5416    1.1829    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5097   -1.1943   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822   -0.6500    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2230   -0.0155    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399    2.1487    0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5888   -2.1079   -0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452   -1.9183    0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022    2.0183   -0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0972    2.1003    0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0408   -2.1269   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8957   -1.3188    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3089   -0.0309    0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03254

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N1C=NC=C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H,(H,10,11)

> <INCHI_KEY>
XHLKOHSAWQPOFO-UHFFFAOYSA-N

> <FORMULA>
C9H8N2

> <MOLECULAR_WEIGHT>
144.1732

> <EXACT_MASS>
144.068748266

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.2927364313791466

> <JCHEM_AVERAGE_POLARIZABILITY>
15.464738644839338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-phenyl-1H-imidazole

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.4220022786666668

> <ALOGPS_LOGS>
-0.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.318730034410944

> <JCHEM_PKA_STRONGEST_BASIC>
6.616904692481202

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
44.02649999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$