797
  Mrv0541 02241213172D          

 21 24  0  0  0  0            999 V2000
   -0.3305    0.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1375    0.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924   -0.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8404   -1.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0334   -1.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215   -0.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1994   -0.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4543   -1.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9023   -2.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0953   -2.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1572   -3.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756    1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091    1.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756    2.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5605    1.7458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235    0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380    1.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235    2.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525    2.5708    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 12  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 10  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07236

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC2=C(C=C1)C(=NO2)C1=CC2=C(C=C1)C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H11NO3/c19-13-4-3-10-7-12(2-1-11(10)8-13)17-15-6-5-14(20)9-16(15)21-18-17/h1-9,19-20H

> <INCHI_KEY>
LCGSYJVWLGYWTD-UHFFFAOYSA-N

> <FORMULA>
C17H11NO3

> <MOLECULAR_WEIGHT>
277.2741

> <EXACT_MASS>
277.073893223

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0141648213275446

> <JCHEM_AVERAGE_POLARIZABILITY>
28.98061607448451

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(6-hydroxynaphthalen-2-yl)-1,2-benzoxazol-6-ol

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
3.7720908969999996

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.835299007517836

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.898275640329992

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6725897669123254

> <JCHEM_POLAR_SURFACE_AREA>
66.49000000000001

> <JCHEM_REFRACTIVITY>
79.0039

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07236

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(6-HYDROXY-NAPHTHALEN-2-YL)-BENZO[D]ISOOXAZOL-6-OL

$$$$