C00
  Mrv0541 02241213282D          

 25 28  0  0  0  0            999 V2000
    3.2541    0.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2541    0.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8252    0.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8252    0.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5396    2.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    1.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694    0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819   -0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5069   -0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194    0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5069    1.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819    1.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1569   -1.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856   -0.9496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5396   -0.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556    0.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    1.9545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5396    1.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694    1.9314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194   -0.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7444   -0.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5069   -1.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194   -2.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7444   -2.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 19  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4 19  2  0  0  0  0
  5 19  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 20  1  0  0  0  0
 13 22  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07507

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C2C(=O)N(C(=O)C2=CC=C1)C1=CC(=CC=C1O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H15NO3/c1-13-6-5-9-16-19(13)21(25)22(20(16)24)17-12-15(10-11-18(17)23)14-7-3-2-4-8-14/h2-12,23H,1H3

> <INCHI_KEY>
ROMNEYAQUBNRLR-UHFFFAOYSA-N

> <FORMULA>
C21H15NO3

> <MOLECULAR_WEIGHT>
329.3487

> <EXACT_MASS>
329.105193351

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.06565858655912346

> <JCHEM_AVERAGE_POLARIZABILITY>
35.285915931077405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-hydroxy-[1,1'-biphenyl]-3-yl}-4-methyl-2,3-dihydro-1H-isoindole-1,3-dione

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
4.432138982333335

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.153214061706265

> <JCHEM_PKA_STRONGEST_BASIC>
-1.942328348935693

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
96.1474

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07507

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(4-hydroxybiphenyl-3-yl)-4-methyl-1H-isoindole-1,3(2H)-dione

$$$$