6764
  -OEChem-10061700233D

 22 24  0     0  0  0  0  0  0999 V2000
   -1.3335   -2.7492   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333   -2.7493    0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8107   -0.5035    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107   -0.5036    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    0.8057    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376    0.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599   -0.3906    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -0.3907    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499   -1.6771   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498   -1.6771    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5230    1.9675    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231    1.9676   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9164    1.8981    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166    1.8980   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5066    0.6494    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5067    0.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747    2.9571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748    2.9571   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5174    2.8005    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5176    2.8004   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5858    0.5418    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5859    0.5414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3 15  2  0  0  0  0
  4  8  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13469

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1C(=O)C2=C(C=CC=N2)C2=C1N=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H6N2O2/c15-11-9-7(3-1-5-13-9)8-4-2-6-14-10(8)12(11)16/h1-6H

> <INCHI_KEY>
VLPADTBFADIFKG-UHFFFAOYSA-N

> <FORMULA>
C12H6N2O2

> <MOLECULAR_WEIGHT>
210.192

> <EXACT_MASS>
210.042927441

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
20.11414571066844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6-dihydro-4,7-phenanthroline-5,6-dione

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
1.255061872

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.690877967841131

> <JCHEM_POLAR_SURFACE_AREA>
59.92

> <JCHEM_REFRACTIVITY>
56.0932

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phanquinone

> <JCHEM_VEBER_RULE>
0

$$$$