71750
  -OEChem-10051722533D

 30 33  0     0  0  0  0  0  0999 V2000
   -1.8745    2.8250   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4386    0.9627    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3354   -1.2892   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6864    0.4581    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    1.5834   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6014   -0.4014    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315   -0.6516    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9758    0.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6681    0.5843    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6405    1.6313    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6663   -0.8155   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3132    0.9761    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7354   -1.8373    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0430    0.6952   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7097   -1.7485   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3410    0.0343    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0396   -1.3258   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1303   -1.7475    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7775   -0.4943   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377    2.2240    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9374    2.2225   -0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461    2.0388    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394   -2.8006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5412    1.6574   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912   -2.8137   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8327   -2.0695   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7275   -2.6557    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8638   -0.4554   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4322   -0.2248    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9062    1.4453    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  2  0  0  0  0
  3 11  1  0  0  0  0
  4 16  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 18  1  0  0  0  0
 13 23  1  0  0  0  0
 14 19  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  2  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12804

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=CC=C2N=C3N(CC2=C1)C(=O)C1=CC=CC=C31

> <INCHI_IDENTIFIER>
InChI=1S/C15H11N3O/c16-10-5-6-13-9(7-10)8-18-14(17-13)11-3-1-2-4-12(11)15(18)19/h1-7H,8,16H2

> <INCHI_KEY>
SRIOCKJKFXAKHK-UHFFFAOYSA-N

> <FORMULA>
C15H11N3O

> <MOLECULAR_WEIGHT>
249.273

> <EXACT_MASS>
249.090211986

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
26.79128579987499

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-amino-10H,12H-isoindolo[1,2-b]quinazolin-12-one

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.9011590193333332

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.451824717731373

> <JCHEM_PKA_STRONGEST_BASIC>
5.758956974708491

> <JCHEM_POLAR_SURFACE_AREA>
58.69

> <JCHEM_REFRACTIVITY>
76.2121

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-amino-10H-isoindolo[1,2-b]quinazolin-12-one

> <JCHEM_VEBER_RULE>
0

$$$$