IAC
  Mrv0541 02241213452D          

 13 14  0  0  0  0            999 V2000
   -1.6444   -0.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444    0.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9299    0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2155    0.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2155   -0.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9299   -0.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4290    0.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139   -0.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6840    1.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319    1.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4290   -0.7724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869    2.7448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250    1.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07950

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)

> <INCHI_KEY>
InChIKey=SEOVTRFCIGRIMH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.798282214489134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
175.063328537

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H9NO2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.709756098333333

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MASS>
175.184

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.189363501426207

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.661850493370194

> <JCHEM_POLAR_SURFACE_AREA>
53.089999999999996

> <JCHEM_REFRACTIVITY>
48.4521

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indole-3-acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07950

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1H-INDOL-3-YLACETIC ACID

$$$$