
 CHEMBL256088

 62 66  0  0  0  0  0  0  0  0999 V2000
    0.0491   -1.0968   -2.8908 C   0  0  0  0  0
    0.6996   -1.2616   -1.5682 C   0  0  0  0  0
    0.6019   -0.2979   -0.6517 N   0  0  0  0  0
    1.2900   -0.7450    0.4301 N   0  0  0  0  0
    1.9096   -1.9638    0.1480 C   0  0  0  0  0
    1.4905   -2.3315   -1.1142 C   0  0  0  0  0
    2.7081   -2.5577    1.0374 O   0  0  0  0  0
    3.7168   -3.4229    0.6645 C   0  0  0  0  0
    3.7708   -4.6106    1.4039 C   0  0  0  0  0
    4.8196   -5.5088    1.2189 C   0  0  0  0  0
    5.8111   -5.2238    0.2881 C   0  0  0  0  0
    5.7717   -4.0320   -0.4424 C   0  0  0  0  0
    4.7454   -3.0995   -0.2455 C   0  0  0  0  0
    4.7419   -1.8386   -0.8846 N   0  0  0  0  0
    5.7966   -1.2126   -1.5242 C   0  0  0  0  0
    6.9107   -1.6926   -1.6677 O   0  0  0  0  0
    5.4248    0.0757   -1.9005 N   0  0  0  0  0
    6.2923    1.1013   -2.3276 C   0  0  0  0  0
    5.7980    2.4094   -2.2994 C   0  0  0  0  0
    6.6401    3.4918   -2.5744 C   0  0  0  0  0
    7.9840    3.2855   -2.9112 C   0  0  0  0  0
    8.4505    1.9699   -3.0043 C   0  0  0  0  0
    7.6136    0.8891   -2.7144 C   0  0  0  0  0
    8.9422    4.4287   -3.1242 C   0  0  0  0  0
    8.5159    5.4431   -4.1872 C   0  0  0  0  0
    9.3662    6.6567   -3.8476 C   0  0  0  0  0
    9.3072    6.7189   -2.3281 C   0  0  0  0  0
    9.1906    5.2685   -1.8577 C   0  0  0  0  0
    1.4651    0.0985    1.5675 C   0  0  0  0  0
    2.6940    0.0808    2.2575 C   0  0  0  0  0
    2.9194    0.9304    3.3435 C   0  0  0  0  0
    1.9244    1.8049    3.7614 C   0  0  0  0  0
    0.6993    1.8275    3.0939 C   0  0  0  0  0
    0.4608    0.9821    1.9998 C   0  0  0  0  0
   -1.1484    1.0325    1.3606 Cl  0  0  0  0  0
   -0.0703   -2.0614   -3.3935 H   0  0  0  0  0
    0.6574   -0.4509   -3.5326 H   0  0  0  0  0
   -0.9422   -0.6441   -2.7877 H   0  0  0  0  0
    1.7498   -3.2371   -1.6443 H   0  0  0  0  0
    3.0064   -4.8230    2.1477 H   0  0  0  0  0
    4.8710   -6.4199    1.8072 H   0  0  0  0  0
    6.6375   -5.9165    0.1373 H   0  0  0  0  0
    6.5736   -3.8530   -1.1528 H   0  0  0  0  0
    3.9492   -1.2530   -0.6912 H   0  0  0  0  0
    4.4738    0.3556   -1.7140 H   0  0  0  0  0
    4.7699    2.6128   -2.0105 H   0  0  0  0  0
    6.2412    4.5001   -2.4873 H   0  0  0  0  0
    9.4836    1.7661   -3.2783 H   0  0  0  0  0
    8.0337   -0.1082   -2.7941 H   0  0  0  0  0
    9.9144    4.0215   -3.4386 H   0  0  0  0  0
    7.4535    5.7014   -4.1146 H   0  0  0  0  0
    8.7023    5.0780   -5.2020 H   0  0  0  0  0
   10.3995    6.4988   -4.1782 H   0  0  0  0  0
    8.9934    7.5720   -4.3155 H   0  0  0  0  0
   10.1828    7.2196   -1.9035 H   0  0  0  0  0
    8.4189    7.2783   -2.0118 H   0  0  0  0  0
   10.1140    4.9421   -1.3647 H   0  0  0  0  0
    8.3903    5.1813   -1.1142 H   0  0  0  0  0
    3.5240   -0.5498    1.9491 H   0  0  0  0  0
    3.8792    0.9134    3.8561 H   0  0  0  0  0
    2.0958    2.4656    4.6079 H   0  0  0  0  0
   -0.0791    2.5024    3.4439 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  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  2  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 12 13  2  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
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 15 16  2  0  0  0
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 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
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 24 25  1  0  0  0
 24 50  1  0  0  0
 25 26  1  0  0  0
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 25 52  1  0  0  0
 26 27  1  0  0  0
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 27 28  1  0  0  0
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 27 56  1  0  0  0
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 28 58  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 59  1  0  0  0
 31 32  2  0  0  0
 31 60  1  0  0  0
 32 33  1  0  0  0
 32 61  1  0  0  0
 33 34  2  0  0  0
 33 62  1  0  0  0
 34 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL256088

>  <PubChem CID>
24960497

>  <Formula>
C28H27ClN4O2

>  <Molecular Weight>
487.000000

>  <IUPAC Name>
1-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-(4-cyclopentylphenyl)urea

>  <XlogP>
7.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=NN(C(=C1)OC2=CC=CC=C2NC(=O)NC3=CC=C(C=C3)C4CCCC4)C5=CC=CC=C5Cl

>  <Isomeric SMILES>
CC1=NN(C(=C1)OC2=CC=CC=C2NC(=O)NC3=CC=C(C=C3)C4CCCC4)C5=CC=CC=C5Cl

>  <InChI Std. ID>
InChI=1S/C28H27ClN4O2/c1-19-18-27(33(32-19)25-12-6-4-10-23(25)29)35-26-13-7-5-11-24(26)31-28(34)30-22-16-14-21(15-17-22)20-8-2-3-9-20/h4-7,10-18,20H,2-3,8-9H2,1H3,(H2,30,31,34)

>  <InChI Key>
BVPGJKJTFMYATM-UHFFFAOYSA-N

