5327160
  -OEChem-10051720523D

 27 29  0     0  0  0  0  0  0999 V2000
   -2.2927   -2.7410   -0.0417 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2879    2.7401   -0.0435 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526   -0.0012    0.7596 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7428   -0.0001    2.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8302    0.0005    0.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3773   -0.0013   -1.4957 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984   -0.0009    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9568   -0.0007   -1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767   -0.0014   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3815   -0.0003   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149   -0.0002    0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1089   -0.0003   -1.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4543    0.0002    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559    0.0003   -1.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788   -1.2076    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0765    1.2084    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4431   -1.2064    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4408    1.2095    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1240    0.0021    0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7695    0.0004    0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3437   -0.0002    1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0441   -0.0002   -3.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499    0.0006   -1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9913   -2.1378    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9875    2.1419    0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1862    0.0031    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6465   -0.0002    2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4 20  1  0  0  0  0
  4 27  1  0  0  0  0
  5 20  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06907

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XVNRKPCHMYOPPL-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$