259191
  -OEChem-04081916283D

 23 24  0     0  0  0  0  0  0999 V2000
    3.2641    0.9861    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7081    1.0066   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8677    2.3407    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1860   -2.2164    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2008   -0.2148   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402   -1.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128   -0.0382    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8988    0.6663   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1909   -1.2867    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310   -2.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956    0.1397   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4060   -1.2378   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3521    1.1921    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9826    2.3839    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -3.2177    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832    1.7271   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2234   -1.6083    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4958   -3.2034    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198   -1.6315   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9449    2.9066    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4549    2.6896    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555    2.6894   -0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1908    1.8607   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02368

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RVVSEZGJCOAUED-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
COC1=CC2=C(NC=C2C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO3/c1-14-6-2-3-9-7(4-6)8(5-11-9)10(12)13/h2-5,11H,1H3,(H,12,13)

> <INCHI_KEY>
RVVSEZGJCOAUED-UHFFFAOYSA-N

> <FORMULA>
C10H9NO3

> <MOLECULAR_WEIGHT>
191.186

> <EXACT_MASS>
191.058243154

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.98865119177357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methoxy-1H-indole-3-carboxylic acid

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
1.571919451333333

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.105775805247106

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.550894632283027

> <JCHEM_PKA_STRONGEST_BASIC>
-4.831079905711049

> <JCHEM_POLAR_SURFACE_AREA>
62.32000000000001

> <JCHEM_REFRACTIVITY>
50.863899999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3aS,3bS,5R,9aS,9bR,10S,11aS)-9b-chloro-1-(2-chloroacetyl)-5,10-dihydroxy-2,9a,11a-trimethyl-7-oxo-2H,3H,3aH,3bH,4H,5H,10H,11H-cyclopenta[a]phenanthren-1-yl furan-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$