Mrv1533006241513412D          

 39 43  0  0  0  0            999 V2000
   -4.5915    6.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502    5.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810    3.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359    2.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839    2.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149    3.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3439    2.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601    4.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5297    5.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326    7.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7227    5.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257    7.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637    6.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469    4.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1088    5.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179    2.0360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7847    6.6453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018    5.1746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707    6.3023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6608    4.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 20  6  2  0  0  0  0
 20  7  1  0  0  0  0
 21  8  1  0  0  0  0
 21 18  2  0  0  0  0
 22  9  2  0  0  0  0
 22 10  1  0  0  0  0
 23 11  2  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 25 18  1  0  0  0  0
 25 24  2  0  0  0  0
 26 19  1  0  0  0  0
 27 24  1  0  0  0  0
 28 20  1  0  0  0  0
 28 27  2  0  0  0  0
 29 27  1  0  0  0  0
 30 21  1  0  0  0  0
 31 22  1  0  0  0  0
 31 28  1  0  0  0  0
 32 25  1  0  0  0  0
 32 29  2  0  0  0  0
 33  1  1  0  0  0  0
 33 14  1  0  0  0  0
 33 15  1  0  0  0  0
 34  2  1  0  0  0  0
 34 23  1  0  0  0  0
 34 26  1  0  0  0  0
 35 16  1  0  0  0  0
 35 17  1  0  0  0  0
 35 19  1  0  0  0  0
 36 26  2  0  0  0  0
 37 29  1  0  0  0  0
 38 30  2  0  0  0  0
 39 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01384

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C(=O)CN1CCN(C)CC1)C1=CC=C(N\C(=C2/C(O)=NC3=C2C=CC(=C3)C(O)=O)C2=CC=CC=C2)C=C1

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

> <INCHI_KEY>
KEHNCEDHZGQSNP-DQSJHHFOSA-N

> <FORMULA>
C30H31N5O4

> <MOLECULAR_WEIGHT>
525.609

> <EXACT_MASS>
525.237604498

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
57.52314627167614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z)-2-hydroxy-3-[({4-[N-methyl-2-(4-methylpiperazin-1-yl)acetamido]phenyl}amino)(phenyl)methylidene]-3H-indole-6-carboxylic acid

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
-0.4611224996637559

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.771308363338897

> <JCHEM_PKA_STRONGEST_ACIDIC>
-8.134325077001662

> <JCHEM_PKA_STRONGEST_BASIC>
14.998871941851757

> <JCHEM_POLAR_SURFACE_AREA>
108.71000000000002

> <JCHEM_REFRACTIVITY>
155.08340000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-2-hydroxy-3-[({4-[N-methyl-2-(4-methylpiperazin-1-yl)acetamido]phenyl}amino)(phenyl)methylidene]indole-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01384

> <NAME>
BIBF 1202

> <UNII>
LW8QB286HN

$$$$