Mrv1533006241513462D          

 50 55  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
    3.9934   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4224   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4224   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644   -2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790   -3.7126    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
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 39 44  1  0  0  0  0
 40 41  1  0  0  0  0
 39 40  1  0  0  0  0
 41 48  1  0  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 42 47  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01385

> <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]2OC(C(O)C(O)C2O)C(O)=O)C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H38N5O10/c1-38-14-16-40(17-15-38)19-26(41)39(2)23-11-9-22(10-12-23)36-28(20-6-4-3-5-7-20)27-24-13-8-21(18-25(24)37-32(27)44)34(47)50-35(48)30(43)29(42)31(49-50)33(45)46/h3-13,18,29-31,35-36,42-43,48H,14-17,19H2,1-2H3,(H,37,44)(H,45,46)/b28-27-

> <INCHI_KEY>
CNCQPKOQRWNHEB-DQSJHHFOSA-N

> <FORMULA>
C35H38N5O10

> <MOLECULAR_WEIGHT>
688.714

> <EXACT_MASS>
688.261867444

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
70.72651445214075

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,6-trihydroxy-1-[(3Z)-2-hydroxy-3-[({4-[N-methyl-2-(4-methylpiperazin-1-yl)acetamido]phenyl}amino)(phenyl)methylidene]-3H-indole-6-carbonyl]-1λ³,2-dioxane-3-carboxylic acid

> <ALOGPS_LOGP>
2.21

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
209.29

> <JCHEM_REFRACTIVITY>
195.4799000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,6-trihydroxy-1-[(3Z)-2-hydroxy-3-[({4-[N-methyl-2-(4-methylpiperazin-1-yl)acetamido]phenyl}amino)(phenyl)methylidene]indole-6-carbonyl]-1λ³,2-dioxane-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01385

> <NAME>
BIBF 1202 glucuronide

$$$$