Mrv1909 07262215092D          

 20 23  0  0  0  0            999 V2000
    0.4071    0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071   -0.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9142   -0.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    0.6940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9106    0.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8810   -0.6922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6917   -0.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811   -1.4326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6677    0.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6935    0.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6811    1.4326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6694   -0.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191   -0.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    0.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4246    0.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3783   -0.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1298   -0.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1039    0.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1298    0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1021   -0.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
  7  9  2  0  0  0  0
 10 12  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16862

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1\C(NC2=C1C=CC=C2)=C1/NC2=C(C=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17-18H/b14-13+

> <INCHI_KEY>
COHYTHOBJLSHDF-BUHFOSPRSA-N

> <FORMULA>
C16H10N2O2

> <MOLECULAR_WEIGHT>
262.268

> <EXACT_MASS>
262.07422757

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03202823484964376

> <JCHEM_AVERAGE_POLARIZABILITY>
27.817089739438366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-1H,1'H,3H,3'H-[2,2'-biindolylidene]-3,3'-dione

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.652360567333333

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.08986993023901

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.480329696565377

> <JCHEM_PKA_STRONGEST_BASIC>
-7.642258675977782

> <JCHEM_POLAR_SURFACE_AREA>
58.199999999999996

> <JCHEM_REFRACTIVITY>
80.04100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrrolidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16862

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Indigo

> <SYNONYMS>
D&C Blue No. 6; Indigotin

$$$$