Mrv1909 11191922272D          

 26 29  0  0  0  0            999 V2000
   -0.8177   -0.9663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338    1.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3611    1.1622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9756    1.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242   -1.6303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242   -0.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6173    1.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9120    0.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680    0.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7193    0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9048   -0.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5538    0.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    0.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427   -0.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9048   -1.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    1.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2975    0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044    1.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5097    0.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6193   -0.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6193   -1.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7829    1.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3338   -0.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3338   -1.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653   -2.1164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 23  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  2  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 16 22  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02058

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C(=O)C(CC2=CC=C(C=C2)N2CCN(CC2)C=O)C2=CC=CC=C12

> <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)

> <INCHI_KEY>
AZGZGRJOCKSSHA-UHFFFAOYSA-N

> <FORMULA>
C20H21N3O2

> <MOLECULAR_WEIGHT>
335.3996

> <EXACT_MASS>
335.163376931

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.09274210095385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{4-[(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_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.339450483283745

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.316854164757341

> <JCHEM_PKA_STRONGEST_BASIC>
3.329415269055932

> <JCHEM_POLAR_SURFACE_AREA>
52.650000000000006

> <JCHEM_REFRACTIVITY>
99.11480000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2lambda5-triaz-1-en-2-yn-1-ide hydrate diiron

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02058

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02973

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[4-(1-formylpiperazin-4-yl)-benzylidenyl]-2-indolinone

$$$$