
 CHEMBL1170904

 63 67  0  0  0  0  0  0  0  0999 V2000
    3.4127   10.3413   -2.7366 C   0  0  0  0  0
    2.7930    9.2097   -1.9379 C   0  0  0  0  0
    1.3139    9.2784   -2.3028 C   0  0  0  0  0
    1.0845   10.7294   -2.3671 N   0  0  0  0  0
    2.3023   11.3746   -2.8537 C   0  0  0  0  0
    0.9682    8.5810   -3.6264 C   0  0  0  0  0
    1.0435    7.0748   -3.4524 C   0  0  0  0  0
    0.2049    6.4909   -2.7726 O   0  0  0  0  0
    2.1234    6.4968   -4.1006 N   0  0  0  0  0
    2.5564    5.1547   -3.9950 C   0  0  0  0  0
    2.0243    4.2505   -3.0799 C   0  0  0  0  0
    2.5528    2.9674   -2.9745 C   0  0  0  0  0
    3.6187    2.5757   -3.7853 C   0  0  0  0  0
    4.1552    3.4327   -4.7621 C   0  0  0  0  0
    3.6065    4.7341   -4.8341 C   0  0  0  0  0
    5.2843    3.0030   -5.6430 C   0  0  0  0  0
    6.3227    3.9143   -5.9301 C   0  0  0  0  0
    7.4184    3.5382   -6.7010 C   0  0  0  0  0
    7.5230    2.2701   -7.1590 N   0  0  0  0  0
    6.5592    1.3682   -6.9138 C   0  0  0  0  0
    5.4015    1.7090   -6.2031 C   0  0  0  0  0
    4.3537    0.7370   -6.0959 C   0  0  0  0  0
    3.5545   -0.1001   -6.0321 N   0  0  0  0  0
    6.7613    0.0470   -7.3605 N   0  0  0  0  0
    7.8951   -0.4302   -7.9940 C   0  0  0  0  0
    8.8540    0.2362   -8.3676 O   0  0  0  0  0
    7.8532   -1.8713   -8.1783 C   0  0  0  0  0
    8.7818   -2.7502   -8.7034 C   0  0  0  0  0
    8.2127   -4.0434   -8.6212 C   0  0  0  0  0
    6.9719   -3.8798   -8.0527 C   0  0  0  0  0
    6.7420   -2.5700   -7.7762 O   0  0  0  0  0
    8.5231    4.4379   -7.1251 C   0  0  0  0  0
    8.9449    5.5873   -6.4258 C   0  0  0  0  0
   10.0005    6.3843   -6.8881 C   0  0  0  0  0
   10.6605    6.0396   -8.0595 C   0  0  0  0  0
   10.2901    4.9170   -8.7775 C   0  0  0  0  0
    9.2350    4.1282   -8.3117 C   0  0  0  0  0
   11.6720    6.8016   -8.4949 F   0  0  0  0  0
    8.3401    5.9459   -5.2486 O   0  0  0  0  0
    4.3082   10.7409   -2.2515 H   0  0  0  0  0
    3.6984    9.9835   -3.7329 H   0  0  0  0  0
    2.9223    9.4090   -0.8659 H   0  0  0  0  0
    3.2636    8.2469   -2.1534 H   0  0  0  0  0
    0.7101    8.8515   -1.4937 H   0  0  0  0  0
    0.2730   10.9714   -2.9322 H   0  0  0  0  0
    2.1890   11.7051   -3.8914 H   0  0  0  0  0
    2.5189   12.2546   -2.2396 H   0  0  0  0  0
    1.6115    8.9147   -4.4476 H   0  0  0  0  0
   -0.0619    8.8150   -3.9243 H   0  0  0  0  0
    2.6583    7.0874   -4.7241 H   0  0  0  0  0
    1.2129    4.5162   -2.4098 H   0  0  0  0  0
    2.1394    2.2729   -2.2466 H   0  0  0  0  0
    4.0205    1.5781   -3.6211 H   0  0  0  0  0
    4.0018    5.4362   -5.5650 H   0  0  0  0  0
    6.2675    4.9276   -5.5468 H   0  0  0  0  0
    6.0670   -0.6616   -7.1475 H   0  0  0  0  0
    9.7542   -2.4754   -9.0905 H   0  0  0  0  0
    8.6531   -4.9793   -8.9361 H   0  0  0  0  0
    6.1737   -4.5611   -7.7903 H   0  0  0  0  0
   10.3283    7.2693   -6.3543 H   0  0  0  0  0
   10.8198    4.6497   -9.6863 H   0  0  0  0  0
    8.9695    3.2391   -8.8871 H   0  0  0  0  0
    8.8499    6.6638   -4.8355 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  5 46  1  0  0  0
  5 47  1  0  0  0
  6  7  1  0  0  0
  6 48  1  0  0  0
  6 49  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 50  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 51  1  0  0  0
 12 13  2  0  0  0
 12 52  1  0  0  0
 13 14  1  0  0  0
 13 53  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 54  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 55  1  0  0  0
 18 19  2  0  0  0
 18 32  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 22 23  3  0  0  0
 24 25  1  0  0  0
 24 56  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  2  0  0  0
 27 31  1  0  0  0
 28 29  1  0  0  0
 28 57  1  0  0  0
 29 30  2  0  0  0
 29 58  1  0  0  0
 30 31  1  0  0  0
 30 59  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 39  1  0  0  0
 34 35  2  0  0  0
 34 60  1  0  0  0
 35 36  1  0  0  0
 35 38  1  0  0  0
 36 37  2  0  0  0
 36 61  1  0  0  0
 37 62  1  0  0  0
 39 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1170904

>  <PubChem CID>
135410889

>  <Formula>
C29H24FN5O4

>  <Molecular Weight>
525.540000

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

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CC(NC1)CC(=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)CC(=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/C29H24FN5O4/c30-18-8-9-21(25(36)13-18)24-15-22(23(16-31)28(34-24)35-29(38)26-7-3-11-39-26)17-4-1-5-20(12-17)33-27(37)14-19-6-2-10-32-19/h1,3-5,7-9,11-13,15,19,32,36H,2,6,10,14H2,(H,33,37)(H,34,35,38)/t19-/m1/s1

>  <InChI Key>
RSYNYLIYCFUNTG-LJQANCHMSA-N

