PLB
  Mrv0541 02241214042D          

 27 29  0  0  0  0            999 V2000
    1.0898    4.7011    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0898    3.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042    3.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042    2.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187    2.2261    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3753    3.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753    2.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898    2.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042    0.9886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753    0.9886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753    0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -1.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753   -1.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3392   -1.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3392   -0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537    0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681   -0.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537    0.9886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753   -2.3114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3392   -2.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3392   -3.5489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537   -3.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681   -3.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681   -2.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537   -2.3114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08402

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=C(NC(=O)C2=C(Cl)C=C(Cl)C=C2)C=CC(OC2=NC=CC=N2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H11Cl2N3O4/c19-10-2-4-12(14(20)8-10)16(24)23-15-5-3-11(9-13(15)17(25)26)27-18-21-6-1-7-22-18/h1-9H,(H,23,24)(H,25,26)

> <INCHI_KEY>
VNDRRWBKNSHALL-UHFFFAOYSA-N

> <FORMULA>
C18H11Cl2N3O4

> <MOLECULAR_WEIGHT>
404.204

> <EXACT_MASS>
403.012661269

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998113670818451

> <JCHEM_AVERAGE_POLARIZABILITY>
37.664356668161396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,4-dichlorobenzamido)-5-(pyrimidin-2-yloxy)benzoic acid

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
4.836365727333334

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.394044568778556

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2758493972396487

> <JCHEM_PKA_STRONGEST_BASIC>
0.9713993969127046

> <JCHEM_POLAR_SURFACE_AREA>
101.41000000000001

> <JCHEM_REFRACTIVITY>
101.30839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08402

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[(2,4-DICHLOROBENZOYL)AMINO]-5-(PYRIMIDIN-2-YLOXY)BENZOIC ACID

$$$$