IXM
  Mrv0541 02231215552D          

 21 24  0  0  0  0            999 V2000
   -0.5361    1.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0512    0.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207    1.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207    0.2693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9338    1.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7623    2.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9777    2.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646    2.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5361    0.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2812   -0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661   -1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2812   -2.1051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5035   -1.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5035   -1.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179   -2.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324   -1.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324   -1.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179   -0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911   -1.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738    0.6818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1863    1.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02052

> <DATABASE_NAME>
drugbank

> <SMILES>
O\N=C1\C(\NC2=C\1C=CC=C2)=C1\C(=O)NC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H11N3O2/c20-16-13(9-5-1-3-7-11(9)18-16)15-14(19-21)10-6-2-4-8-12(10)17-15/h1-8,17,21H,(H,18,20)/b15-13-,19-14+

> <INCHI_KEY>
InChIKey=HBDSHCUSXQATPO-BGBJRWHRSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.915799651060684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
277.085126611

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H11N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(3E)-3-(hydroxyimino)-2,3-dihydro-1H-indol-2-ylidene]-2,3-dihydro-1H-indol-2-one

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
1.794346781

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MASS>
277.2774

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.487429996161573

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.309750142861214

> <JCHEM_PKA_STRONGEST_BASIC>
1.513677062183654

> <JCHEM_POLAR_SURFACE_AREA>
73.72

> <JCHEM_REFRACTIVITY>
82.81710000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3E)-3-(hydroxyimino)-1H-indol-2-ylidene]-1H-indol-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02052

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Indirubin-3'-Monoxime

$$$$