Mrv1909 06132017042D          

 16 17  0  0  0  0            999 V2000
   -1.1937    0.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6518    1.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1599    1.6746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4049    0.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3912    1.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4541   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090   -1.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084    0.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3372    1.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935   -0.8852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    0.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1678   -1.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485    1.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4730    1.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482    0.1813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4730    0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 12  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14  2  1  0  0  0  0
 15 11  1  0  0  0  0
 16 15  1  0  0  0  0
  5  3  1  0  0  0  0
 13  9  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01881

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC2=C(NC(C)=C2CC(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO3/c1-7-9(6-12(14)15)10-5-8(16-2)3-4-11(10)13-7/h3-5,13H,6H2,1-2H3,(H,14,15)

> <INCHI_KEY>
TXWGINUZLBAKDF-UHFFFAOYSA-N

> <FORMULA>
C12H13NO3

> <MOLECULAR_WEIGHT>
219.2365

> <EXACT_MASS>
219.089543287

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9975937350873912

> <JCHEM_AVERAGE_POLARIZABILITY>
23.057714987884104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(5-methoxy-2-methyl-1H-indol-3-yl)acetic acid

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.7516461556666658

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.710599039380693

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.382389760819115

> <JCHEM_PKA_STRONGEST_BASIC>
-4.830633599929029

> <JCHEM_POLAR_SURFACE_AREA>
62.32000000000001

> <JCHEM_REFRACTIVITY>
60.065

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-[5-(4'-{[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl}-[1,1'-biphenyl]-2-yl)-1,2,3,4-tetrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01881

> <NAME>
des-4-chlorobenzoyl-indomethacin

$$$$