Mrv1909 09091916232D          

 39 43  0  0  0  0            999 V2000
    1.4892    0.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464    0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0449    0.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0449   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464   -0.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4892   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6564    0.8045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3166    0.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0593    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3166   -0.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180   -0.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180   -1.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3166   -2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739   -1.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739   -0.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1830    1.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083    1.7122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4210    0.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8433    0.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6054    2.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2049    0.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4525   -0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8749   -0.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0497   -0.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2908   -0.8699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0101   -0.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793   -1.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262   -0.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4536   -0.4881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4646    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1836    0.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8915    0.2982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8805   -0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1612   -0.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2562   -0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5006   -0.9893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8155    0.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6192    0.2208    0.0000 C   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
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 16 20  2  0  0  0  0
 18 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 37 36  2  0  0  0  0
 38 36  1  0  0  0  0
 39 38  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02777

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)C1=CC=C2C(NC(=O)\C2=C(/NC2=CC=C(C=C2)N(C)C(=O)CN2CCNCC2)C2=CC=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H31N5O4/c1-34(26(36)19-35-16-14-31-15-17-35)23-11-9-22(10-12-23)32-28(20-6-4-3-5-7-20)27-24-13-8-21(30(38)39-2)18-25(24)33-29(27)37/h3-13,18,31-32H,14-17,19H2,1-2H3,(H,33,37)/b28-27-

> <INCHI_KEY>
STMBVXYQKYKAOW-DQSJHHFOSA-N

> <FORMULA>
C30H31N5O4

> <MOLECULAR_WEIGHT>
525.609

> <EXACT_MASS>
525.237604498

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
57.26998709091376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (3Z)-3-[({4-[N-methyl-2-(piperazin-1-yl)acetamido]phenyl}amino)(phenyl)methylidene]-2-oxo-2,3-dihydro-1H-indole-6-carboxylate

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.3190283832231535

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.584355368877784

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.860067180278978

> <JCHEM_PKA_STRONGEST_BASIC>
8.908989717281946

> <JCHEM_POLAR_SURFACE_AREA>
103.01

> <JCHEM_REFRACTIVITY>
153.80269999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3Z)-3-[({4-[N-methyl-2-(piperazin-1-yl)acetamido]phenyl}amino)(phenyl)methylidene]-2-oxo-1H-indole-6-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02777

> <NAME>
BIBF 1053

> <UNII>
3TK2E45UHG

$$$$