DRK
  Mrv0541 02241213352D          

 28 31  0  0  0  0            999 V2000
   -3.0958    0.6319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3813    1.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2950    1.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881    2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0756    2.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506    2.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619    2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506    1.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0756    1.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276    0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561   -0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081   -0.7112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956   -1.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8506   -2.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2985   -2.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4915   -2.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2366   -1.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7886   -1.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7024   -0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121   -0.0212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265   -0.4337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4410   -0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555   -0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8699   -0.0212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8699    0.8038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844   -0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2989   -0.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.2708    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13 18  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  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
 19 11  2  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  6  0  0  0
 24 28  1  1  0  0  0
 26 24  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07676

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](O)(CO)CCONC1=C(NC2=CC=CC=C12)C1=C2C=CC=CC2=NC1=O

> <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/h1-8,12,21,23-25H,9-11H2/t12-/m0/s1

> <INCHI_KEY>
InChIKey=CKLAPOFDFZKCPB-LBPRGKRZSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.87733157828172

> <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-(3-{[(3S)-3,4-dihydroxybutoxy]amino}-1H-indol-2-yl)-2H-indol-2-one

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
1.086658662

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MASS>
365.3826

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.174100307104979

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.17887769536894

> <JCHEM_PKA_STRONGEST_BASIC>
0.09700616219652869

> <JCHEM_POLAR_SURFACE_AREA>
106.94000000000001

> <JCHEM_REFRACTIVITY>
104.93589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3-{[(3S)-3,4-dihydroxybutoxy]amino}-1H-indol-2-yl)indol-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07676

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-({[(3S)-3,4-dihydroxybutyl]oxy}amino)-1H,2'H-2,3'-biindol-2'-one

$$$$