Mrv1909 06132017012D          

 22 24  0  0  0  0            999 V2000
   -0.9815    0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2765    0.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285    0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9815    1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285    1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7077    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1441    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9649   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1441    1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9305   -1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4022    0.4114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701    0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701    1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204   -1.5954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7077    1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5133   -1.6426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4022    1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4584   -0.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655    0.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1404   -0.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357   -1.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655   -1.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  2  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15  4  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18  6  1  0  0  0  0
 19 12  1  0  0  0  0
 20  7  1  0  0  0  0
 21 20  1  0  0  0  0
 22 18  1  0  0  0  0
  5  3  1  0  0  0  0
 15 17  1  0  0  0  0
 13 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00149

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO4/c1-3-10-13(19)6-5-11-12-7-8-22-17(4-2,9-14(20)21)16(12)18-15(10)11/h5-6,18-19H,3-4,7-9H2,1-2H3,(H,20,21)

> <INCHI_KEY>
LOALFJPXZIHKNH-UHFFFAOYSA-N

> <FORMULA>
C17H21NO4

> <MOLECULAR_WEIGHT>
303.3529

> <EXACT_MASS>
303.147058165

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999226874950307

> <JCHEM_AVERAGE_POLARIZABILITY>
32.91269737054845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{1,8-diethyl-7-hydroxy-1H,3H,4H,9H-pyrano[3,4-b]indol-1-yl}acetic acid

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
3.1399610859999996

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.68326868507747

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.454933020061308

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2128790018584725

> <JCHEM_POLAR_SURFACE_AREA>
82.55000000000001

> <JCHEM_REFRACTIVITY>
83.13820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-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>
DBMET00149

> <NAME>
7-Hydroxyetodolac

> <UNII>
2AP8GSV2ZD

$$$$