
 Linifanib

 46 49  0  0  0  0  0  0  0  0999 V2000
    6.5831    3.6041    6.2518 C   0  0  0  0  0
    6.6662    2.9737    4.8908 C   0  0  0  0  0
    6.3895    3.7535    3.7535 C   0  0  0  0  0
    6.4526    3.2063    2.4688 C   0  0  0  0  0
    6.8398    1.8683    2.3424 C   0  0  0  0  0
    7.1306    1.0831    3.4565 C   0  0  0  0  0
    7.0412    1.6358    4.7333 C   0  0  0  0  0
    6.9213    1.3158    1.1204 F   0  0  0  0  0
    6.1441    3.9185    1.2828 N   0  0  0  0  0
    5.5534    5.1688    1.2080 C   0  0  0  0  0
    5.2092    5.8220    2.1843 O   0  0  0  0  0
    5.3859    5.5759   -0.1085 N   0  0  0  0  0
    4.7635    6.7695   -0.5475 C   0  0  0  0  0
    4.2804    7.7537    0.3115 C   0  0  0  0  0
    3.6577    8.9038   -0.1876 C   0  0  0  0  0
    3.4727    9.1059   -1.5634 C   0  0  0  0  0
    3.9533    8.1048   -2.4194 C   0  0  0  0  0
    4.6094    6.9647   -1.9240 C   0  0  0  0  0
    2.7368   10.2902   -2.0467 C   0  0  0  0  0
    3.1818   11.0901   -3.1369 C   0  0  0  0  0
    2.3899   12.1690   -3.5418 C   0  0  0  0  0
    1.1998   12.5467   -2.9141 C   0  0  0  0  0
    0.7846   11.7825   -1.8297 C   0  0  0  0  0
    1.5257   10.6771   -1.4167 C   0  0  0  0  0
    3.0315   12.7138   -4.6203 N   0  0  0  0  0
    4.1956   12.1307   -4.9227 N   0  0  0  0  0
    4.3070   11.1621   -4.0192 C   0  0  0  0  0
    5.4041   10.3901   -3.9679 N   0  0  0  0  0
    7.4332    4.2760    6.4064 H   0  0  0  0  0
    6.5895    2.8487    7.0436 H   0  0  0  0  0
    5.6531    4.1748    6.3517 H   0  0  0  0  0
    6.1268    4.7958    3.9094 H   0  0  0  0  0
    7.4183    0.0455    3.3240 H   0  0  0  0  0
    7.2636    1.0209    5.6021 H   0  0  0  0  0
    6.2440    3.3864    0.4292 H   0  0  0  0  0
    5.7207    4.9557   -0.8288 H   0  0  0  0  0
    4.3608    7.6714    1.3906 H   0  0  0  0  0
    3.3034    9.6414    0.5299 H   0  0  0  0  0
    3.8158    8.1954   -3.4959 H   0  0  0  0  0
    4.9709    6.2275   -2.6353 H   0  0  0  0  0
    0.6218   13.4022   -3.2485 H   0  0  0  0  0
   -0.1315   12.0420   -1.3039 H   0  0  0  0  0
    1.1438   10.0914   -0.5810 H   0  0  0  0  0
    2.7286   13.4994   -5.1834 H   0  0  0  0  0
    5.6844   10.0063   -3.0723 H   0  0  0  0  0
    6.1888   10.7278   -4.5145 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7 34  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  2  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 39  1  0  0  0
 18 40  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 27  1  0  0  0
 20 21  1  0  0  0
 21 25  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 23 24  2  0  0  0
 23 42  1  0  0  0
 24 43  1  0  0  0
 25 26  1  0  0  0
 25 44  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 28 45  1  0  0  0
 28 46  1  0  0  0
M  END

>  <Chemical Name>
Linifanib

>  <PubChem CID>
11485656

>  <Formula>
C21H18FN5O

>  <Molecular Weight>
375.407000

>  <IUPAC Name>
1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC(=C(C=C1)F)NC(=O)NC2=CC=C(C=C2)C3=C4C(=CC=C3)NN=C4N

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)F)NC(=O)NC2=CC=C(C=C2)C3=C4C(=CC=C3)NN=C4N

>  <InChI Std. ID>
InChI=1S/C21H18FN5O/c1-12-5-10-16(22)18(11-12)25-21(28)24-14-8-6-13(7-9-14)15-3-2-4-17-19(15)20(23)27-26-17/h2-11H,1H3,(H3,23,26,27)(H2,24,25,28)

>  <InChI Key>
MPVGZUGXCQEXTM-UHFFFAOYSA-N

