Mrv0541 02231215442D          

 11 12  0  0  0  0            999 V2000
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  4  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  2 10  4  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01811

> <DATABASE_NAME>
drugbank

> <SMILES>
Oc1cc2ccnc2cc1O

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.367199999995679

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
148.039853441

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H6NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
indole-5,6-diol

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
1.1948955253333333

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MASS>
148.1387

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.68249719776794

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.487721499052896

> <JCHEM_PKA_STRONGEST_BASIC>
6.2041009497141255

> <JCHEM_POLAR_SURFACE_AREA>
53.35000000000001

> <JCHEM_REFRACTIVITY>
39.598099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3h-indole-5,6-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01811

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3h-Indole-5,6-Diol

$$$$