338
  Mrv0541 02241213082D          

 21 24  0  0  0  0            999 V2000
   -0.8755   -2.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2880   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8755   -1.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505   -1.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3620   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505   -2.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304   -0.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4630   -0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045   -0.6559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4630    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2515    1.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2515    1.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4630    2.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1774    1.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1774    1.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805    1.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805    1.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660    2.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2880   -3.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660    3.1290    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 20  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
  8 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 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07009

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC2=C(C=C1)N=C(O2)C1=C2C=CC=C(O)C2=CC=C1

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

> <INCHI_KEY>
JHOZVRGNIYFYHE-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>
-0.017268791850090906

> <JCHEM_AVERAGE_POLARIZABILITY>
29.31019090313289

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(5-hydroxynaphthalen-1-yl)-1,3-benzoxazol-6-ol

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
3.7269817693333325

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.624767222403914

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.838748863961177

> <JCHEM_PKA_STRONGEST_BASIC>
0.3203388023909911

> <JCHEM_POLAR_SURFACE_AREA>
66.49000000000001

> <JCHEM_REFRACTIVITY>
88.23670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07009

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(5-HYDROXY-NAPHTHALEN-1-YL)-1,3-BENZOOXAZOL-6-OL

$$$$