72792
  -OEChem-10051719583D

 28 30  0     0  0  0  0  0  0999 V2000
    1.3676    1.7986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3675    1.7986   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922   -0.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923   -0.6021   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967    0.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6967    0.6281   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938   -0.5815    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7937   -0.5814   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6937   -1.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6937   -1.8131   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4749    0.6254    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4749    0.6256   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130   -1.8340   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6131   -1.8342    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202    1.7785    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7201    1.7786   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988   -2.7749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988   -2.7749   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5577    0.6809    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5578    0.6810   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4067   -2.4302    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4067   -2.4296   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6879   -1.6203   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6880   -1.6203    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069   -2.4303   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4067   -2.4296    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1941    2.7545    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1940    2.7546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 15  1  0  0  0  0
  2  6  2  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02586

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=NC2=C3N=CC=C(C)C3=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H12N2/c1-9-5-7-15-13-11(9)3-4-12-10(2)6-8-16-14(12)13/h3-8H,1-2H3

> <INCHI_KEY>
JIVLDFFWTQYGSR-UHFFFAOYSA-N

> <FORMULA>
C14H12N2

> <MOLECULAR_WEIGHT>
208.2585

> <EXACT_MASS>
208.100048394

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.037055230204050306

> <JCHEM_AVERAGE_POLARIZABILITY>
23.496591674102007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,7-dimethyl-1,10-phenanthroline

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.3153979053333336

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.58522752858857

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
63.983

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$