
 CHEMBL1169902

 62 65  0  0  0  0  0  0  0  0999 V2000
   -0.3906    9.4818    1.4049 C   0  0  0  0  0
    0.9455    9.6708    0.8254 N   0  0  0  0  0
    1.5651   10.8593    1.4155 C   0  0  0  0  0
    1.7516    8.4499    1.0430 C   0  0  0  0  0
    3.1116    8.4797    0.3382 C   0  0  0  0  0
    3.8599    7.1660    0.5111 C   0  0  0  0  0
    3.4124    6.2451    1.1844 O   0  0  0  0  0
    5.0823    7.1860   -0.1482 N   0  0  0  0  0
    6.0955    6.2014   -0.1121 C   0  0  0  0  0
    5.9905    5.0055    0.5892 C   0  0  0  0  0
    7.0755    4.1318    0.6471 C   0  0  0  0  0
    8.2806    4.4498    0.0136 C   0  0  0  0  0
    8.4191    5.6223   -0.7451 C   0  0  0  0  0
    7.2923    6.4786   -0.7977 C   0  0  0  0  0
    9.7051    6.0082   -1.4038 C   0  0  0  0  0
   10.0938    7.3631   -1.3610 C   0  0  0  0  0
   11.2650    7.7956   -1.9654 C   0  0  0  0  0
   12.1097    6.9079   -2.5266 N   0  0  0  0  0
   11.8102    5.5985   -2.5528 C   0  0  0  0  0
   10.5909    5.1144   -2.0536 C   0  0  0  0  0
   10.2886    3.7221   -2.2094 C   0  0  0  0  0
   10.1141    2.5839   -2.3450 N   0  0  0  0  0
   12.7876    4.7226   -3.0749 N   0  0  0  0  0
   14.0995    5.0825   -3.3498 C   0  0  0  0  0
   14.5848    6.2010   -3.2204 O   0  0  0  0  0
   14.9208    3.9597   -3.7664 C   0  0  0  0  0
   16.2902    3.8639   -3.9337 C   0  0  0  0  0
   16.5608    2.5359   -4.3362 C   0  0  0  0  0
   15.3426    1.9018   -4.4006 C   0  0  0  0  0
   14.3405    2.7491   -4.0446 O   0  0  0  0  0
   11.7144    9.2048   -2.0108 C   0  0  0  0  0
   10.8441   10.3101   -2.1121 C   0  0  0  0  0
   11.3274   11.6228   -2.1497 C   0  0  0  0  0
   12.6964   11.8487   -2.1038 C   0  0  0  0  0
   13.5900   10.7933   -2.0306 C   0  0  0  0  0
   13.1005    9.4857   -1.9878 C   0  0  0  0  0
   13.1571   13.1057   -2.1400 F   0  0  0  0  0
    9.4884   10.1163   -2.2073 O   0  0  0  0  0
   -0.8960    8.6261    0.9436 H   0  0  0  0  0
   -1.0221   10.3567    1.2125 H   0  0  0  0  0
   -0.3510    9.3175    2.4882 H   0  0  0  0  0
    0.9108   11.7319    1.3034 H   0  0  0  0  0
    2.4946   11.1157    0.8979 H   0  0  0  0  0
    1.7811   10.7287    2.4818 H   0  0  0  0  0
    1.1918    7.5908    0.6491 H   0  0  0  0  0
    1.8903    8.2672    2.1172 H   0  0  0  0  0
    3.7442    9.2710    0.7561 H   0  0  0  0  0
    2.9773    8.6674   -0.7334 H   0  0  0  0  0
    5.2970    8.0255   -0.6717 H   0  0  0  0  0
    5.0845    4.7247    1.1165 H   0  0  0  0  0
    6.9873    3.2047    1.2096 H   0  0  0  0  0
    9.1082    3.7580    0.1515 H   0  0  0  0  0
    7.3576    7.4012   -1.3721 H   0  0  0  0  0
    9.4826    8.0905   -0.8348 H   0  0  0  0  0
   12.5832    3.7332   -3.1631 H   0  0  0  0  0
   16.9971    4.6670   -3.7696 H   0  0  0  0  0
   17.5249    2.0970   -4.5538 H   0  0  0  0  0
   15.0369    0.8987   -4.6649 H   0  0  0  0  0
   10.6645   12.4780   -2.2183 H   0  0  0  0  0
   14.6584   10.9828   -2.0134 H   0  0  0  0  0
   13.8181    8.6641   -1.9462 H   0  0  0  0  0
    9.0712   10.9596   -2.4548 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  5  6  1  0  0  0
  5 47  1  0  0  0
  5 48  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 49  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 50  1  0  0  0
 11 12  2  0  0  0
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 28 29  2  0  0  0
 28 57  1  0  0  0
 29 30  1  0  0  0
 29 58  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 38  1  0  0  0
 33 34  2  0  0  0
 33 59  1  0  0  0
 34 35  1  0  0  0
 34 37  1  0  0  0
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 35 60  1  0  0  0
 36 61  1  0  0  0
 38 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1169902

>  <PubChem CID>
136016473

>  <Formula>
C28H24FN5O4

>  <Molecular Weight>
513.529000

>  <IUPAC Name>
N-[3-cyano-4-[3-[3-(dimethylamino)propanoylamino]phenyl]-6-(4-fluoro-2-hydroxyphenyl)pyridin-2-yl]furan-2-carboxamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN(C)CCC(=O)NC1=CC=CC(=C1)C2=CC(=NC(=C2C#N)NC(=O)C3=CC=CO3)C4=C(C=C(C=C4)F)O

>  <Isomeric SMILES>
CN(C)CCC(=O)NC1=CC=CC(=C1)C2=CC(=NC(=C2C#N)NC(=O)C3=CC=CO3)C4=C(C=C(C=C4)F)O

>  <InChI Std. ID>
InChI=1S/C28H24FN5O4/c1-34(2)11-10-26(36)31-19-6-3-5-17(13-19)21-15-23(20-9-8-18(29)14-24(20)35)32-27(22(21)16-30)33-28(37)25-7-4-12-38-25/h3-9,12-15,35H,10-11H2,1-2H3,(H,31,36)(H,32,33,37)

>  <InChI Key>
LBPMMAIPWFPAEJ-UHFFFAOYSA-N

