Mrv1909 03132022312D          

 20 21  0  0  0  0            999 V2000
   -1.0312    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062   -0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -2.1434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    0.7145    0.0000 Cl  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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  8  1  0  0  0  0
  5 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 12 13  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02613

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC1=CC(O)=CC=C1NC1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C14H11Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6,17-18H,7H2,(H,19,20)

> <INCHI_KEY>
VNQURRWYKFZKJZ-UHFFFAOYSA-N

> <FORMULA>
C14H11Cl2NO3

> <MOLECULAR_WEIGHT>
312.148

> <EXACT_MASS>
311.011598637

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0006887653007026

> <JCHEM_AVERAGE_POLARIZABILITY>
29.127944021344977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2-[(2,6-dichlorophenyl)amino]-5-hydroxyphenyl}acetic acid

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
3.9554439116666664

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.87347491698646

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8116853432539504

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6833094714032716

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
77.44230000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene}propan-1-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02613

> <NAME>
5-hydroxy diclofenac

> <UNII>
GS38436703

$$$$