Mrv1909 12181921572D          

 20 23  0  0  0  0            999 V2000
    0.2989    0.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2989   -0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3668    1.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621    1.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3668   -0.4674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621   -0.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1109    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867    1.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063    2.0968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377    1.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1109   -1.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063   -1.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377   -0.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776    2.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7377    1.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5418   -1.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1136   -1.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4897    2.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161   -2.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063   -2.7025    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  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
  7  9  1  0  0  0  0
 11 12  2  0  0  0  0
 15 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12379

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1NC2=C(C=CC=C2)\C1=C1/NC2=C(C=CC=C2)C1=O

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

> <INCHI_KEY>
CRDNMYFJWFXOCH-BUHFOSPRSA-N

> <FORMULA>
C16H10N2O2

> <MOLECULAR_WEIGHT>
262.268

> <EXACT_MASS>
262.07422757

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00013354209433673735

> <JCHEM_AVERAGE_POLARIZABILITY>
27.41528990634047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
2.4348669949999997

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.239443355918919

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.87432220698857

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5562405016329084

> <JCHEM_POLAR_SURFACE_AREA>
58.199999999999996

> <JCHEM_REFRACTIVITY>
78.99540000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doravirine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12379

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Indirubin

> <SYNONYMS>
Couroupitine B; Indirubin

$$$$