Mrv0541 11291309282D          

 15 16  0  0  0  0            999 V2000
    6.9595   -3.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8453   -5.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7815   -4.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8836   -2.1479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8836   -3.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1030   -3.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1030   -2.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3651   -2.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1397   -4.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3885   -3.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3885   -1.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1900   -2.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6740   -3.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6740   -2.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5887   -4.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01351

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(CC(O)=O)C2=C(N1)C=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C11H11NO3/c1-6-8(5-11(14)15)9-4-7(13)2-3-10(9)12-6/h2-4,12-13H,5H2,1H3,(H,14,15)

> <INCHI_KEY>
FDADMESSMPJUJC-UHFFFAOYSA-N

> <FORMULA>
C11H11NO3

> <MOLECULAR_WEIGHT>
205.2099

> <EXACT_MASS>
205.073893223

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.000702137655949

> <JCHEM_AVERAGE_POLARIZABILITY>
21.00977349331108

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
1.6057520996666663

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.558157459970644

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.313956602730683

> <JCHEM_PKA_STRONGEST_BASIC>
-5.5080659617260235

> <JCHEM_POLAR_SURFACE_AREA>
73.32

> <JCHEM_REFRACTIVITY>
55.58270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01351

> <NAME>
O-Desmethyl-N-deschlorobenzoyl indomethacin

> <UNII>
UYW56F3GVS

$$$$