SU2
  Mrv0541 02231215562D          

 26 29  0  0  0  0            999 V2000
   -1.5185   -3.0911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0034   -2.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8284   -2.4236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5185   -1.7562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0194   -1.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6951   -2.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6951   -2.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0194   -3.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339   -2.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339   -2.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -0.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2214   -0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763    0.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9243    1.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1173    0.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1376    0.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4144   -0.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388    2.7070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908    3.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359    4.1047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937    1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417    1.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4347    1.4808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1798    2.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318    2.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0952   -1.6648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  4 26  1  1  0  0  0
  5  6  2  0  0  0  0
  5 10  1  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  2  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  0  0  0  0
M  END
> <DATABASE_ID>
DB02058

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CC2=CC=C(C=C2)N2CCN(CC2)C=O)C(=O)NC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N3O2/c24-14-22-9-11-23(12-10-22)16-7-5-15(6-8-16)13-18-17-3-1-2-4-19(17)21-20(18)25/h1-8,14,18H,9-13H2,(H,21,25)/t18-/m1/s1

> <INCHI_KEY>
InChIKey=AZGZGRJOCKSSHA-GOSISDBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.0954442624659

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
335.163376931

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H21N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-{[(3R)-2-oxo-2,3-dihydro-1H-indol-3-yl]methyl}phenyl)piperazine-1-carbaldehyde

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.326768170333333

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MASS>
335.3996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.922825868697188

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.295700399081998

> <JCHEM_PKA_STRONGEST_BASIC>
3.329482797339597

> <JCHEM_POLAR_SURFACE_AREA>
52.650000000000006

> <JCHEM_REFRACTIVITY>
99.11479999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-{[(3R)-2-oxo-1,3-dihydroindol-3-yl]methyl}phenyl)piperazine-1-carbaldehyde

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02058

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
SU4984

$$$$