205
  Mrv0541 02241213042D          

 20 22  0  0  0  0            999 V2000
    1.3645   -1.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500   -0.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789   -0.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789    0.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645    0.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500    0.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8571    0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446   -0.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6196   -0.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6821    0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6821   -0.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946   -0.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8571   -0.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934    0.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934    1.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079    0.2139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1346    0.4688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1346   -0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446   -1.6275    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446    1.2304    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  6  2  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 17  1  0  0  0  0
  9 18  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06907

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC2=C(C=C1)N=C(O2)C1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C14H7Cl2NO3/c15-8-2-1-3-9(16)12(8)13-17-10-5-4-7(14(18)19)6-11(10)20-13/h1-6H,(H,18,19)

> <INCHI_KEY>
XVNRKPCHMYOPPL-UHFFFAOYSA-N

> <FORMULA>
C14H7Cl2NO3

> <MOLECULAR_WEIGHT>
308.116

> <EXACT_MASS>
306.980298509

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996013064050528

> <JCHEM_AVERAGE_POLARIZABILITY>
28.971223362680043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,6-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
4.210307916666666

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.600813000950746

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7565821098367524

> <JCHEM_POLAR_SURFACE_AREA>
63.33

> <JCHEM_REFRACTIVITY>
84.69049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06907

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(2,6-DICHLOROPHENYL)-1,3-BENZOXAZOLE-6-CARBOXYLIC ACID

$$$$