Mrv0541 02231219522D          

 11 12  0  0  0  0            999 V2000
   27.4385  -11.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4385  -13.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3626  -11.5992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1530  -11.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1530  -12.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5820  -11.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5820  -12.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8441  -12.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8676  -11.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8676  -13.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3626  -12.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01811

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=C(O)C=C2C=CNC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9-11H

> <INCHI_KEY>
SGNZYJXNUURYCH-UHFFFAOYSA-N

> <FORMULA>
C8H7NO2

> <MOLECULAR_WEIGHT>
149.1467

> <EXACT_MASS>
149.047678473

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.018825459457806344

> <JCHEM_AVERAGE_POLARIZABILITY>
14.744800354836912

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H-indole-5,6-diol

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
1.4648771656666666

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.02180371743158

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.717390018139788

> <JCHEM_PKA_STRONGEST_BASIC>
-6.33001005263298

> <JCHEM_POLAR_SURFACE_AREA>
56.25

> <JCHEM_REFRACTIVITY>
41.106300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01811

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00174

> <DRUG_GROUPS>
experimental

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

$$$$