Mrv1909 02112022392D          

 17 20  0  0  0  0            999 V2000
    1.7840    0.2269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4021    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4021   -0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653    0.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0622    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990   -0.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990    0.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0622   -0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990   -1.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7428   -0.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990    1.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7428   -1.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653    1.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4021    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0622   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840    0.9074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  4  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  8  3  1  0  0  0  0
  7  4  1  0  0  0  0
 14  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 17  6  2  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 12  8  2  0  0  0  0
 11  9  1  0  0  0  0
 16 10  2  0  0  0  0
 13 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 15 14  2  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>
ACPOUJIDANTYHO-UHFFFAOYSA-N

> <FORMULA>
C14H8N2O

> <MOLECULAR_WEIGHT>
220.2261

> <EXACT_MASS>
220.063662888

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9004744517689542

> <JCHEM_AVERAGE_POLARIZABILITY>
22.715243475078836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.8154905973333335

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.020758357407562

> <JCHEM_PKA_STRONGEST_BASIC>
0.9565368183101194

> <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),3,5,9,11,13(16)-heptaen-8-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01782

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00232

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pyrazolanthrone

> <SYNONYMS>
1,9-Pyrazoloanthrone; Anthra(1,9-cd)pyrazol-6(2H)-one; Pyrazoleanthrone

$$$$