
 CHEMBL1171102

 60 64  0  0  0  0  0  0  0  0999 V2000
    4.3362    1.5231    0.6263 C   0  0  0  0  0
    4.8588    2.0765   -0.6920 C   0  0  0  0  0
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    4.0519    0.0520    0.3716 C   0  0  0  0  0
    3.0978    1.2097   -2.3651 C   0  0  0  0  0
    2.2305    0.3450   -2.2507 O   0  0  0  0  0
    2.9837    2.3872   -3.0945 N   0  0  0  0  0
    1.8539    2.8468   -3.8107 C   0  0  0  0  0
    0.6678    2.1253   -3.9218 C   0  0  0  0  0
   -0.4202    2.6619   -4.6050 C   0  0  0  0  0
   -0.3366    3.9354   -5.1665 C   0  0  0  0  0
    0.8452    4.6973   -5.0952 C   0  0  0  0  0
    1.9421    4.1105   -4.4291 C   0  0  0  0  0
    0.8837    6.0598   -5.7053 C   0  0  0  0  0
    0.2668    6.2518   -6.9607 C   0  0  0  0  0
    0.1555    7.5178   -7.5182 C   0  0  0  0  0
    0.7160    8.5807   -6.9040 N   0  0  0  0  0
    1.3498    8.4444   -5.7277 C   0  0  0  0  0
    1.4380    7.2030   -5.0829 C   0  0  0  0  0
    2.0719    7.1296   -3.8024 C   0  0  0  0  0
    2.6285    7.1081   -2.7838 N   0  0  0  0  0
    1.8969    9.6095   -5.1500 N   0  0  0  0  0
    1.8649   10.8715   -5.7228 C   0  0  0  0  0
    1.4499   11.1494   -6.8427 O   0  0  0  0  0
    2.3864   11.9006   -4.8420 C   0  0  0  0  0
    2.3748   13.2779   -4.9608 C   0  0  0  0  0
    3.0120   13.7922   -3.8081 C   0  0  0  0  0
    3.3854   12.7012   -3.0596 C   0  0  0  0  0
    3.0039   11.5477   -3.6693 O   0  0  0  0  0
   -0.5575    7.8372   -8.7782 C   0  0  0  0  0
   -1.6902    7.1415   -9.2505 C   0  0  0  0  0
   -2.3398    7.5134  -10.4336 C   0  0  0  0  0
   -1.8725    8.6010  -11.1589 C   0  0  0  0  0
   -0.7747    9.3248  -10.7263 C   0  0  0  0  0
   -0.1281    8.9450   -9.5476 C   0  0  0  0  0
   -2.5011    8.9604  -12.2855 F   0  0  0  0  0
   -2.2080    6.0945   -8.5307 O   0  0  0  0  0
    5.0749    1.6616    1.4232 H   0  0  0  0  0
    3.4184    2.0414    0.9258 H   0  0  0  0  0
    5.9500    2.1756   -0.6290 H   0  0  0  0  0
    4.4457    3.0687   -0.8942 H   0  0  0  0  0
    5.2275    1.0049   -2.5468 H   0  0  0  0  0
    3.9762   -0.9299   -1.4133 H   0  0  0  0  0
    2.9727   -0.1366    0.4085 H   0  0  0  0  0
    4.5263   -0.5875    1.1224 H   0  0  0  0  0
    3.7844    3.0069   -3.0863 H   0  0  0  0  0
    0.5497    1.1381   -3.4871 H   0  0  0  0  0
   -1.3408    2.0889   -4.6869 H   0  0  0  0  0
   -1.2238    4.3289   -5.6615 H   0  0  0  0  0
    2.8883    4.6441   -4.3806 H   0  0  0  0  0
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    2.3261    9.5629   -4.2327 H   0  0  0  0  0
    1.9421   13.8297   -5.7851 H   0  0  0  0  0
    3.1790   14.8303   -3.5558 H   0  0  0  0  0
    3.8999   12.5845   -2.1156 H   0  0  0  0  0
   -3.2111    6.9836  -10.8022 H   0  0  0  0  0
   -0.4301   10.1844  -11.2921 H   0  0  0  0  0
    0.7212    9.5417   -9.2095 H   0  0  0  0  0
   -3.0422    5.8095   -8.9416 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  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
  2 42  1  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  5 45  1  0  0  0
  5 46  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 47  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 11 12  2  0  0  0
 11 49  1  0  0  0
 12 13  1  0  0  0
 12 50  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 51  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
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 20 21  1  0  0  0
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 29 56  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 57  1  0  0  0
 34 35  1  0  0  0
 34 37  1  0  0  0
 35 36  2  0  0  0
 35 58  1  0  0  0
 36 59  1  0  0  0
 38 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1171102

>  <PubChem CID>
136016489

>  <Formula>
C28H22FN5O4

>  <Molecular Weight>
511.513000

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

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CC(NC1)C(=O)NC2=CC=CC(=C2)C3=CC(=NC(=C3C#N)NC(=O)C4=CC=CO4)C5=C(C=C(C=C5)F)O

>  <Isomeric SMILES>
C1C[C@@H](NC1)C(=O)NC2=CC=CC(=C2)C3=CC(=NC(=C3C#N)NC(=O)C4=CC=CO4)C5=C(C=C(C=C5)F)O

>  <InChI Std. ID>
InChI=1S/C28H22FN5O4/c29-17-8-9-19(24(35)13-17)23-14-20(21(15-30)26(33-23)34-28(37)25-7-3-11-38-25)16-4-1-5-18(12-16)32-27(36)22-6-2-10-31-22/h1,3-5,7-9,11-14,22,31,35H,2,6,10H2,(H,32,36)(H,33,34,37)/t22-/m1/s1

>  <InChI Key>
AQCSYEQEMDPBSA-JOCHJYFZSA-N

