Mrv1652305221704372D          

 41 44  0  0  0  0            999 V2000
   -1.2515   -0.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9181    2.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1098    0.7020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3931    2.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1098    3.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2515    3.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1775    1.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6056    1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2515    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275   -2.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -3.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067   -0.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8942   -0.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0775   -1.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066   -3.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067   -1.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9640    2.7645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5348    2.7645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6056    3.0186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5348   -0.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8942    0.2895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6807    1.5270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0931    2.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1098    1.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3931    1.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5348    0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1775    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9640    1.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5348    1.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8222    2.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8222    1.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2515    1.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234   -2.1853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2140   -1.6432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1848    1.6566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9181   -0.4015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9098    0.4234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4889   -0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4806    0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2056   -0.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1931    0.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  2  0  0  0  0
  4 25  1  0  0  0  0
  5 30  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  2  0  0  0  0
  7 27  2  0  0  0  0
  7 29  1  0  0  0  0
  8 23  2  0  0  0  0
  8 31  1  0  0  0  0
  9 26  2  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 21  1  0  0  0  0
 14 33  1  0  0  0  0
 15 33  1  0  0  0  0
 16 33  1  0  0  0  0
 17 28  2  0  0  0  0
 18 29  1  0  0  0  0
 19 23  1  0  0  0  0
 19 30  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 25  1  0  0  0  0
 22 28  1  0  0  0  0
 24 25  2  0  0  0  0
 24 31  1  0  0  0  0
 26 27  1  0  0  0  0
 28 32  1  0  0  0  0
 29 32  2  0  0  0  0
 30 31  2  0  0  0  0
 34 40  2  0  0  0  0
 35 41  2  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002394

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C/C(O)=O.COC1=CC2=C(C=C1OCCCN1CCCC1)N=CN=C2OC1=C(F)C2=C(NC(C)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H27FN4O3.C4H4O4/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30;5-3(6)1-2-4(7)8/h6-7,12-15,29H,3-5,8-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-

> <INCHI_KEY>
JRMGHBVACUJCRP-BTJKTKAUSA-N

> <FORMULA>
C29H31FN4O7

> <MOLECULAR_WEIGHT>
566.586

> <EXACT_MASS>
566.217677517

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
48.67840520096309

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic acid; 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[3-(pyrrolidin-1-yl)propoxy]quinazoline

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
4.129891700333335

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.593897049953988

> <JCHEM_PKA_STRONGEST_BASIC>
9.142905215503328

> <JCHEM_POLAR_SURFACE_AREA>
72.5

> <JCHEM_REFRACTIVITY>
125.1593

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cediranib; maleic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002394

> <NAME>
Cediranib maleate

> <DRUG_DRUGBANK_ID>
DB04849

> <DRUG_NAME>
Cediranib

> <CAS_NUMBER>
857036-77-2

> <UNII>
68AYS9A614

$$$$