537
  Mrv0541 02231215432D          

 17 20  0  0  0  0            999 V2000
    2.2133    0.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843    0.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6462    0.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714    0.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6462   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730   -1.7476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337    1.5848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588    1.5848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01782

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1C2=CC=CC3=C2C(=NN3)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)

> <INCHI_KEY>
InChIKey=ACPOUJIDANTYHO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.715243475079006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
220.063662888

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H8N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.8154905973333335

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MASS>
220.2261

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.766082653968361

> <JCHEM_PKA_STRONGEST_BASIC>
0.4565368213464193

> <JCHEM_POLAR_SURFACE_AREA>
45.75

> <JCHEM_REFRACTIVITY>
65.35480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01782

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,6-Dihydroanthra/1,9-Cd/Pyrazol-6-One

$$$$