4AN
  Mrv0541 02241213122D          

 16 18  0  0  0  0            999 V2000
   -0.9692    1.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9692    2.1091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548    0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597    1.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1742    0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1742    0.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887   -0.3659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597   -1.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548   -1.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9692   -1.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9692   -0.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837    0.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3982   -0.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837    0.8716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548    0.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597   -0.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07096

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=CC=C2C(=O)NC(=O)C3=CC=CC1=C23

> <INCHI_IDENTIFIER>
InChI=1S/C12H8N2O2/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(15)14-12(8)16/h1-5H,13H2,(H,14,15,16)

> <INCHI_KEY>
SSMIFVHARFVINF-UHFFFAOYSA-N

> <FORMULA>
C12H8N2O2

> <MOLECULAR_WEIGHT>
212.2041

> <EXACT_MASS>
212.05857751

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.009597366673012484

> <JCHEM_AVERAGE_POLARIZABILITY>
20.78104051539059

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-amino-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
0.853973841

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.011707641630796

> <JCHEM_PKA_STRONGEST_BASIC>
2.6358560757274363

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
60.46540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07096

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-AMINO-BENZO[DE]ISOQUINOLINE-1,3-DIONE

$$$$