1318
  -OEChem-10051719543D

 22 24  0     0  0  0  0  0  0999 V2000
    1.3676    1.5364   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3675    1.5365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967    0.3659   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6967    0.3660   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924   -0.8641   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923   -0.8640   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6938   -2.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938   -2.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938   -0.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938   -0.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4749    0.3635    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4749    0.3635    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202    1.5165    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202    1.5164    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -3.0253    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2226   -3.0252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3636   -1.7701    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3636   -1.7701    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5578    0.3980    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5578    0.3979    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1941    2.4925    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1943    2.4924    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 13  2  0  0  0  0
  2  4  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  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 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02365

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C1=CC2=CC=C3C=CC=NC3=C2N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H

> <INCHI_KEY>
DGEZNRSVGBDHLK-UHFFFAOYSA-N

> <FORMULA>
C12H8N2

> <MOLECULAR_WEIGHT>
180.2053

> <EXACT_MASS>
180.068748266

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.006211787569788597

> <JCHEM_AVERAGE_POLARIZABILITY>
19.25790922465885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,10-phenanthroline

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.2885551266666666

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.79590425697476

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
53.900600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$