FEF
  Mrv0541 02241213382D          

 28 31  0  0  0  0            999 V2000
   25.0724   35.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0724   34.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7399   33.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4849   32.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8974   32.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4849   31.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6599   31.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2474   32.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6599   32.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4050   33.7682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5245   34.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1919   33.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8594   34.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6664   33.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2184   34.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9635   35.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1565   35.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6044   34.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7794   34.8078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1919   32.7132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.9064   32.3007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6209   32.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3354   32.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0498   32.7132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.0498   33.5382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7643   32.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4788   32.7132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5441   33.0052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  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
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 24 28  1  6  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07766

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](O)(CO)CCO\N=C1\C(\NC2=CC=CC=C\12)=C1\C(=O)NC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H19N3O4/c24-11-12(25)9-10-27-23-18-14-6-2-4-8-16(14)21-19(18)17-13-5-1-3-7-15(13)22-20(17)26/h1-8,12,21,24-25H,9-11H2,(H,22,26)/b19-17-,23-18+/t12-/m1/s1

> <INCHI_KEY>
InChIKey=RKUMZEVCWKZXFV-YOCZKUTFSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.330549232808174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
365.137556111

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H19N3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(3E)-3-{[(3R)-3,4-dihydroxybutoxy]imino}-2,3-dihydro-1H-indol-2-ylidene]-2,3-dihydro-1H-indol-2-one

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
0.9118302886666667

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MASS>
365.3826

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.162872483099186

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.689477872129764

> <JCHEM_PKA_STRONGEST_BASIC>
6.845853815169008

> <JCHEM_POLAR_SURFACE_AREA>
103.18

> <JCHEM_REFRACTIVITY>
104.4196

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3E)-3-{[(3R)-3,4-dihydroxybutoxy]imino}-1H-indol-2-ylidene]-1H-indol-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07766

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2Z,3E)-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE 3-{O-[(3R)-3,4-DIHYDROXYBUTYL]OXIME}

$$$$