824
  Mrv0541 02231217472D          

 25 29  0  0  0  0            999 V2000
    2.5678    2.6568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248    1.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861    1.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    0.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389    0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776    0.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5206    1.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291    0.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6278   -0.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4373   -0.4291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296    0.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964    1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0217    2.3287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896    0.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643    0.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3450    0.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213    1.6414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7909   -0.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322   -0.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509   -0.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522   -1.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0122   -2.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7709   -1.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8696   -1.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2096   -0.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 19  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04608

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC2=C(NC3=CC(=C4C(=O)NC(=O)C4=C23)C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H12N2O3/c23-11-6-7-14-13(8-11)16-15(21-14)9-12(10-4-2-1-3-5-10)17-18(16)20(25)22-19(17)24/h1-9,21,23H,(H,22,24,25)

> <INCHI_KEY>
IAUZTOZLTFSMIE-UHFFFAOYSA-N

> <FORMULA>
C20H12N2O3

> <MOLECULAR_WEIGHT>
328.3209

> <EXACT_MASS>
328.08479226

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.07271320717046505

> <JCHEM_AVERAGE_POLARIZABILITY>
34.45893639389994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-hydroxy-4-phenyl-1H,2H,3H,6H-pyrrolo[3,4-c]carbazole-1,3-dione

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
3.1547229519999997

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.422818878762422

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.133428764709448

> <JCHEM_PKA_STRONGEST_BASIC>
-5.550608336930486

> <JCHEM_POLAR_SURFACE_AREA>
82.19

> <JCHEM_REFRACTIVITY>
93.84610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04608

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-HYDROXY-4-PHENYL-6H-PYRROLO[3,4-C]CARBAZOLE-1,3-DIONE

$$$$