
 CHEMBL387638

 55 58  0  0  0  0  0  0  0  0999 V2000
    2.4597    3.5162   -1.9152 C   0  0  0  0  0
    2.1469    2.0750   -1.5090 C   0  0  0  0  0
    2.2798    1.1154   -2.6838 C   0  0  0  0  0
    3.5197    0.8657   -3.2963 C   0  0  0  0  0
    3.6471   -0.1064   -4.2950 C   0  0  0  0  0
    2.5423   -0.8642   -4.7066 C   0  0  0  0  0
    1.2965   -0.5777   -4.1244 C   0  0  0  0  0
    1.1634    0.3985   -3.1311 C   0  0  0  0  0
    2.6608   -1.9268   -5.7258 C   0  0  0  0  0
    3.4804   -3.0731   -5.5870 C   0  0  0  0  0
    3.4939   -4.0288   -6.6167 C   0  0  0  0  0
    2.7301   -3.8793   -7.7705 C   0  0  0  0  0
    1.9349   -2.7531   -7.9233 C   0  0  0  0  0
    1.9028   -1.7907   -6.9128 C   0  0  0  0  0
    4.2364   -5.1422   -6.5057 F   0  0  0  0  0
    4.3293   -3.3240   -4.4340 C   0  0  0  0  0
    3.9527   -3.2404   -3.1441 N   0  0  0  0  0
    5.1049   -3.5853   -2.5403 N   0  0  0  0  0
    6.1358   -3.8558   -3.3516 N   0  0  0  0  0
    5.6493   -3.6959   -4.5722 N   0  0  0  0  0
    5.2400   -3.6621   -1.1112 C   0  0  0  0  0
    3.0687    1.6020   -0.4659 N   0  0  0  0  0
    2.8098    1.9667    0.8479 C   0  0  0  0  0
    3.7878    2.7338    1.3757 N   0  0  0  0  0
    3.6208    3.2284    2.6189 C   0  0  0  0  0
    2.4927    3.0114    3.3760 C   0  0  0  0  0
    1.5021    2.2040    2.8320 C   0  0  0  0  0
    1.6637    1.6066    1.5710 C   0  0  0  0  0
    0.6499    0.7340    1.1151 N   0  0  0  0  0
    0.6987   -0.4209    0.3841 C   0  0  0  0  0
   -0.3795   -0.8909    0.0048 O   0  0  0  0  0
    1.9852   -1.1864    0.1691 C   0  0  0  0  0
    2.0553   -2.2948    1.1200 C   0  0  0  0  0
    2.1767   -3.1634    1.8849 N   0  0  0  0  0
    0.0896    1.9068    3.7894 Cl  0  0  0  0  0
    2.3053    4.1993   -1.0725 H   0  0  0  0  0
    1.8075    3.8414   -2.7335 H   0  0  0  0  0
    3.4971    3.6368   -2.2470 H   0  0  0  0  0
    1.1091    2.0483   -1.1567 H   0  0  0  0  0
    4.4107    1.4007   -2.9769 H   0  0  0  0  0
    4.6287   -0.2854   -4.7312 H   0  0  0  0  0
    0.4132   -1.1412   -4.4221 H   0  0  0  0  0
    0.1826    0.5598   -2.6886 H   0  0  0  0  0
    2.7644   -4.6462   -8.5374 H   0  0  0  0  0
    1.3379   -2.6216   -8.8226 H   0  0  0  0  0
    1.2759   -0.9099   -7.0558 H   0  0  0  0  0
    5.2938   -4.7147   -0.8271 H   0  0  0  0  0
    4.3780   -3.1858   -0.6405 H   0  0  0  0  0
    6.1544   -3.1396   -0.8187 H   0  0  0  0  0
    4.0044    1.9709   -0.6412 H   0  0  0  0  0
    4.4441    3.8319    2.9935 H   0  0  0  0  0
    2.3987    3.4432    4.3663 H   0  0  0  0  0
   -0.2766    0.8862    1.5084 H   0  0  0  0  0
    2.8821   -0.5891    0.3029 H   0  0  0  0  0
    1.9919   -1.5586   -0.8592 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2 22  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  5  6  2  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8 43  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 16  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 13 45  1  0  0  0
 14 46  1  0  0  0
 16 20  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 21 49  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
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 26 27  1  0  0  0
 26 52  1  0  0  0
 27 28  2  0  0  0
 27 35  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 53  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 33  1  0  0  0
 32 54  1  0  0  0
 32 55  1  0  0  0
 33 34  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL387638

>  <PubChem CID>
11225601

>  <Formula>
C24H20ClFN8O

>  <Molecular Weight>
490.927000

>  <IUPAC Name>
N-[4-chloro-2-[[(1R)-1-[4-[3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]phenyl]ethyl]amino]pyridin-3-yl]-2-cyanoacetamide

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C1=CC=C(C=C1)C2=C(C(=CC=C2)F)C3=NN(N=N3)C)NC4=NC=CC(=C4NC(=O)CC#N)Cl

>  <Isomeric SMILES>
C[C@H](C1=CC=C(C=C1)C2=C(C(=CC=C2)F)C3=NN(N=N3)C)NC4=NC=CC(=C4NC(=O)CC#N)Cl

>  <InChI Std. ID>
InChI=1S/C24H20ClFN8O/c1-14(29-24-22(18(25)11-13-28-24)30-20(35)10-12-27)15-6-8-16(9-7-15)17-4-3-5-19(26)21(17)23-31-33-34(2)32-23/h3-9,11,13-14H,10H2,1-2H3,(H,28,29)(H,30,35)/t14-/m1/s1

>  <InChI Key>
OMBKLIDWTOUDSR-CQSZACIVSA-N

