Mrv1909 11191915552D          

 21 24  0  0  0  0            999 V2000
   -0.4964   -0.9423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0101   -0.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666   -0.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666    0.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964    0.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962   -1.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6852    0.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6852   -0.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -0.6991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869   -0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975    0.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869    0.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8207   -0.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6852    0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1246    1.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7124    1.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5231    1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0233   -1.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2330    1.1450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005    1.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
 14  2  2  0  0  0  0
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  4  1  0  0  0  0
 20  5  2  0  0  0  0
  9  6  2  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 14 11  1  0  0  0  0
 19 11  2  0  0  0  0
 13 12  2  0  0  0  0
 15 12  1  0  0  0  0
 14 13  1  0  0  0  0
 16 13  1  0  0  0  0
 18 15  2  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 21 20  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>
HBDSHCUSXQATPO-BGBJRWHRSA-N

> <FORMULA>
C16H11N3O2

> <MOLECULAR_WEIGHT>
277.2774

> <EXACT_MASS>
277.085126611

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
28.914347577261772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(Z,3E)-3-(hydroxyimino)-1',2'-dihydro-1H,3H-[2,3'-biindolyliden]-2'-one

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
1.794346781

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.485852549498043

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.361328387718092

> <JCHEM_PKA_STRONGEST_BASIC>
1.5136766449589834

> <JCHEM_POLAR_SURFACE_AREA>
73.72

> <JCHEM_REFRACTIVITY>
82.81710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{[3-(aminomethyl)phenyl]methyl}ethanimidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02052

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01949

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Indirubin-3'-monoxime

> <SYNONYMS>
1H,1'H-[2,3']biindolylidene3,2'-dione-3-oxime

$$$$