
 CHEMBL1169901

 59 62  0  0  0  0  0  0  0  0999 V2000
    0.8263   10.3082   -0.3967 C   0  0  0  0  0
    1.2116    9.9616    0.9657 N   0  0  0  0  0
    1.8644    8.6465    1.0571 C   0  0  0  0  0
    3.2423    8.6164    0.3999 C   0  0  0  0  0
    3.9384    7.2782    0.5927 C   0  0  0  0  0
    3.4546    6.3756    1.2642 O   0  0  0  0  0
    5.1554    7.2520   -0.0735 N   0  0  0  0  0
    6.1349    6.2369   -0.0485 C   0  0  0  0  0
    6.0144    5.0507    0.6642 C   0  0  0  0  0
    7.0837    4.1552    0.7084 C   0  0  0  0  0
    8.2866    4.4435    0.0528 C   0  0  0  0  0
    8.4359    5.6081   -0.7139 C   0  0  0  0  0
    7.3226    6.4808   -0.7587 C   0  0  0  0  0
    9.7162    5.9856   -1.3872 C   0  0  0  0  0
   10.0960    7.3442   -1.3559 C   0  0  0  0  0
   11.2468    7.7848   -1.9883 C   0  0  0  0  0
   12.0834    6.9047   -2.5702 N   0  0  0  0  0
   11.7957    5.5913   -2.5869 C   0  0  0  0  0
   10.5969    5.0947   -2.0480 C   0  0  0  0  0
   10.3066    3.7015   -2.1819 C   0  0  0  0  0
   10.1362    2.5572   -2.2998 N   0  0  0  0  0
   12.7667    4.7302   -3.1459 N   0  0  0  0  0
   14.0472    5.1260   -3.5099 C   0  0  0  0  0
   14.5013    6.2631   -3.4297 O   0  0  0  0  0
   14.8808    4.0305   -3.9688 C   0  0  0  0  0
   16.2369    3.9951   -4.2382 C   0  0  0  0  0
   16.5377    2.6763   -4.6470 C   0  0  0  0  0
   15.3487    1.9868   -4.6128 C   0  0  0  0  0
   14.3370    2.7923   -4.1901 O   0  0  0  0  0
   11.6783    9.1969   -2.0348 C   0  0  0  0  0
   10.7921   10.2860   -2.1686 C   0  0  0  0  0
   11.2536   11.6058   -2.1915 C   0  0  0  0  0
   12.6164   11.8536   -2.0960 C   0  0  0  0  0
   13.5250   10.8129   -1.9924 C   0  0  0  0  0
   13.0573    9.4973   -1.9677 C   0  0  0  0  0
   13.0571   13.1182   -2.1123 F   0  0  0  0  0
    9.4441   10.0655   -2.3072 O   0  0  0  0  0
    0.2389   11.2319   -0.3822 H   0  0  0  0  0
    0.2122    9.5278   -0.8570 H   0  0  0  0  0
    1.7013   10.4987   -1.0251 H   0  0  0  0  0
    0.3683    9.9360    1.5420 H   0  0  0  0  0
    1.2153    7.8686    0.6363 H   0  0  0  0  0
    1.9742    8.4104    2.1229 H   0  0  0  0  0
    3.8797    9.3962    0.8352 H   0  0  0  0  0
    3.1596    8.7979   -0.6774 H   0  0  0  0  0
    5.3973    8.0859   -0.5941 H   0  0  0  0  0
    5.1120    4.7990    1.2125 H   0  0  0  0  0
    6.9870    3.2351    1.2814 H   0  0  0  0  0
    9.1034    3.7379    0.1837 H   0  0  0  0  0
    7.3925    7.3955   -1.3455 H   0  0  0  0  0
    9.4927    8.0723   -0.8195 H   0  0  0  0  0
   12.5809    3.7361   -3.2168 H   0  0  0  0  0
   16.9143    4.8328   -4.1368 H   0  0  0  0  0
   17.5022    2.2803   -4.9335 H   0  0  0  0  0
   15.0715    0.9675   -4.8440 H   0  0  0  0  0
   10.5789   12.4495   -2.2828 H   0  0  0  0  0
   14.5885   11.0210   -1.9360 H   0  0  0  0  0
   13.7840    8.6857   -1.9022 H   0  0  0  0  0
    9.0220   10.8970   -2.5845 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 47  1  0  0  0
 10 11  2  0  0  0
 10 48  1  0  0  0
 11 12  1  0  0  0
 11 49  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 50  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 51  1  0  0  0
 16 17  2  0  0  0
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 28 55  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 37  1  0  0  0
 32 33  2  0  0  0
 32 56  1  0  0  0
 33 34  1  0  0  0
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 34 57  1  0  0  0
 35 58  1  0  0  0
 37 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1169901

>  <PubChem CID>
136016472

>  <Formula>
C27H22FN5O4

>  <Molecular Weight>
499.502000

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

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CNCCC(=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>
CNCCC(=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/C27H22FN5O4/c1-30-10-9-25(35)31-18-5-2-4-16(12-18)20-14-22(19-8-7-17(28)13-23(19)34)32-26(21(20)15-29)33-27(36)24-6-3-11-37-24/h2-8,11-14,30,34H,9-10H2,1H3,(H,31,35)(H,32,33,36)

>  <InChI Key>
ZDHYMLQLFLRUGV-UHFFFAOYSA-N

