
 CHEMBL603907

 52 55  0  0  0  0  0  0  0  0999 V2000
    6.1135    1.1059    4.0145 C   0  0  0  0  0
    6.1438    2.1231    2.9992 N   0  0  0  0  0
    6.8505    1.9758    1.8636 N   0  0  0  0  0
    6.3755    3.0057    1.1440 C   0  0  0  0  0
    5.4643    3.7573    1.8544 N   0  0  0  0  0
    5.3219    3.1805    3.0381 N   0  0  0  0  0
    6.6757    3.2765   -0.2580 C   0  0  0  0  0
    6.6511    4.6225   -0.6742 C   0  0  0  0  0
    6.8618    4.9984   -1.9970 C   0  0  0  0  0
    7.0963    4.0192   -2.9441 C   0  0  0  0  0
    7.1459    2.6782   -2.5659 C   0  0  0  0  0
    6.9574    2.2712   -1.2208 C   0  0  0  0  0
    7.1041    0.8264   -0.9335 C   0  0  0  0  0
    8.2722    0.1482   -1.3105 C   0  0  0  0  0
    8.4111   -1.2070   -1.0480 C   0  0  0  0  0
    7.3938   -1.8894   -0.3916 C   0  0  0  0  0
    6.2224   -1.2824   -0.0541 N   0  0  0  0  0
    6.1141    0.0476   -0.3254 C   0  0  0  0  0
    7.5767   -3.3656   -0.1287 C   0  0  0  0  0
    6.7939   -3.8547    0.9816 N   0  0  0  0  0
    7.3167   -4.0619    2.2276 C   0  0  0  0  0
    8.4820   -3.8099    2.5079 O   0  0  0  0  0
    6.3987   -4.6178    3.1212 N   0  0  0  0  0
    6.8081   -5.5545    4.1722 C   0  0  0  0  0
    7.5670   -6.7761    3.6261 C   0  0  0  0  0
    9.0152   -6.5687    4.0417 C   0  0  0  0  0
    8.8984   -5.8900    5.3946 C   0  0  0  0  0
    7.7162   -4.9356    5.2479 C   0  0  0  0  0
    5.1638   -5.0221    2.5415 O   0  0  0  0  0
    9.5217   -1.8417   -1.4481 F   0  0  0  0  0
    7.3398    4.4539   -4.5889 Cl  0  0  0  0  0
    6.4414    5.6087    0.2119 F   0  0  0  0  0
    5.3422    1.3504    4.7521 H   0  0  0  0  0
    7.0921    1.0664    4.4893 H   0  0  0  0  0
    5.8746    0.1496    3.5386 H   0  0  0  0  0
    6.8353    6.0499   -2.2642 H   0  0  0  0  0
    7.3356    1.9291   -3.3356 H   0  0  0  0  0
    9.0891    0.6628   -1.8078 H   0  0  0  0  0
    5.1679    0.4852   -0.0182 H   0  0  0  0  0
    8.6321   -3.5870    0.0586 H   0  0  0  0  0
    7.2610   -3.9236   -1.0157 H   0  0  0  0  0
    5.8020   -4.0053    0.8744 H   0  0  0  0  0
    5.8830   -5.8975    4.6530 H   0  0  0  0  0
    7.4645   -6.9134    2.5450 H   0  0  0  0  0
    7.1838   -7.6827    4.1105 H   0  0  0  0  0
    9.5669   -7.5120    4.0972 H   0  0  0  0  0
    9.5386   -5.9214    3.3289 H   0  0  0  0  0
    8.6813   -6.6364    6.1674 H   0  0  0  0  0
    9.8170   -5.3685    5.6783 H   0  0  0  0  0
    7.1852   -4.8378    6.2026 H   0  0  0  0  0
    8.0621   -3.9338    4.9791 H   0  0  0  0  0
    4.5642   -4.3491    2.9154 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 11 12  2  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 16  2  0  0  0
 15 30  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 29  1  0  0  0
 23 24  1  0  0  0
 24 28  1  0  0  0
 24 25  1  0  0  0
 24 43  1  0  0  0
 25 26  1  0  0  0
 25 44  1  0  0  0
 25 45  1  0  0  0
 26 27  1  0  0  0
 26 46  1  0  0  0
 26 47  1  0  0  0
 27 28  1  0  0  0
 27 48  1  0  0  0
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 28 50  1  0  0  0
 28 51  1  0  0  0
 29 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL603907

>  <PubChem CID>
46230941

>  <Formula>
C20H20ClF2N7O2

>  <Molecular Weight>
463.874000

>  <IUPAC Name>
3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoropyridin-2-yl]methyl]-1-cyclopentyl-1-hydroxyurea

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN1N=C(N=N1)C2=C(C=C(C=C2C3=CC(=C(N=C3)CNC(=O)N(C4CCCC4)O)F)Cl)F

>  <Isomeric SMILES>
CN1N=C(N=N1)C2=C(C=C(C=C2C3=CC(=C(N=C3)CNC(=O)N(C4CCCC4)O)F)Cl)F

>  <InChI Std. ID>
InChI=1S/C20H20ClF2N7O2/c1-29-27-19(26-28-29)18-14(7-12(21)8-16(18)23)11-6-15(22)17(24-9-11)10-25-20(31)30(32)13-4-2-3-5-13/h6-9,13,32H,2-5,10H2,1H3,(H,25,31)

>  <InChI Key>
AAMVCIFGAZHOPV-UHFFFAOYSA-N

