246
  Mrv1909 02042017092D          

 15 16  0  0  0  0            999 V2000
    5.8073    3.0921    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0379    2.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7314    2.9310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8073    0.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8073    1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5218    1.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9507    1.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2362    1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9507    2.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5218    2.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7314    1.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2362    3.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2128    2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0928    0.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5217    0.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  2  0  0  0  0
  4 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02986

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC1=C(Cl)C=C2NC(=O)CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8ClNO3/c11-7-4-8-6(2-9(13)12-8)1-5(7)3-10(14)15/h1,4H,2-3H2,(H,12,13)(H,14,15)

> <INCHI_KEY>
GXUUMUNKZDELCQ-UHFFFAOYSA-N

> <FORMULA>
C10H8ClNO3

> <MOLECULAR_WEIGHT>
225.63

> <EXACT_MASS>
225.0192708

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00026698304011691683

> <JCHEM_AVERAGE_POLARIZABILITY>
20.972238268153514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(6-chloro-2-oxo-2,3-dihydro-1H-indol-5-yl)acetic acid

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
1.3138431526666667

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.105059206070655

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.573400361694849

> <JCHEM_PKA_STRONGEST_BASIC>
-5.503306816180055

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
55.69730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6-chloro-2-oxo-1,3-dihydroindol-5-yl)acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02986

> <NAME>
(6-chloro-2-oxo-2,3-dihydro-1H-indol-5-yl)acetic acid

> <UNII>
247Y55EP9X

$$$$