272
  Mrv0541 02241213052D          

 18 20  0  0  0  0            999 V2000
    1.8405   -1.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260   -1.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115   -1.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115   -0.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260   -0.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8405   -0.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731   -1.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -0.9585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731   -0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280    0.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350    0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6899    1.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379    2.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    1.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0760    1.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928    2.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9870    0.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5550   -1.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06937

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC2=C(C=C1)C(=NO2)C1=C(O)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H9NO4/c15-7-1-3-9(11(17)5-7)13-10-4-2-8(16)6-12(10)18-14-13/h1-6,15-17H

> <INCHI_KEY>
NBTXJDAHLMMIGY-UHFFFAOYSA-N

> <FORMULA>
C13H9NO4

> <MOLECULAR_WEIGHT>
243.2149

> <EXACT_MASS>
243.053157781

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.07256225653864272

> <JCHEM_AVERAGE_POLARIZABILITY>
23.672710175827632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(6-hydroxy-1,2-benzoxazol-3-yl)benzene-1,3-diol

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.479048818666666

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.97392710588971

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.197809457261492

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9209522038207336

> <JCHEM_POLAR_SURFACE_AREA>
86.72000000000001

> <JCHEM_REFRACTIVITY>
64.53460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06937

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(6-HYDROXY-BENZO[D]ISOXAZOL-3-YL)BENZENE-1,3-DIOL

$$$$