
 CHEMBL338740

 59 63  0  0  0  0  0  0  0  0999 V2000
    1.6345    2.0139    2.2074 C   0  0  0  0  0
    3.0989    1.6463    2.0517 C   0  0  0  0  0
    3.5484    1.6422    0.5844 C   0  0  0  0  0
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    5.9342    2.1276    0.6482 N   0  0  0  0  0
    7.1007    1.4382    0.6426 N   0  0  0  0  0
    6.8575    0.0736    0.6870 C   0  0  0  0  0
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    4.7543   -1.3544    0.0788 C   0  0  0  0  0
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    4.4582   -1.3540   -5.7535 C   0  0  0  0  0
    4.9143   -2.4789   -6.4811 C   0  0  0  0  0
    4.9310   -2.5013   -7.8778 C   0  0  0  0  0
    4.4757   -1.4024   -8.5915 C   0  0  0  0  0
    4.0089   -0.2837   -7.9050 C   0  0  0  0  0
    3.9983   -0.2348   -6.4925 C   0  0  0  0  0
    3.5262    1.0024   -5.8753 C   0  0  0  0  0
    2.5371    1.7640   -6.3881 N   0  0  0  0  0
    2.5077    2.7549   -5.4843 N   0  0  0  0  0
    3.3887    2.6652   -4.4862 N   0  0  0  0  0
    4.0616    1.5505   -4.7331 N   0  0  0  0  0
    7.7812   -0.9578    1.0654 C   0  0  0  0  0
    7.7268   -2.1501    0.8148 O   0  0  0  0  0
    8.7426   -0.4854    1.8882 O   0  0  0  0  0
    8.3330    2.1601    0.5654 C   0  0  0  0  0
    8.4833    3.3961    1.2351 C   0  0  0  0  0
    9.6845    4.1150    1.1409 C   0  0  0  0  0
   10.7580    3.6180    0.4096 C   0  0  0  0  0
   10.6186    2.4095   -0.2611 C   0  0  0  0  0
    9.4120    1.6945   -0.2135 C   0  0  0  0  0
    9.3323    0.3421   -1.2981 Cl  0  0  0  0  0
    7.3131    4.0996    2.3085 Cl  0  0  0  0  0
    1.3594    2.0140    3.2673 H   0  0  0  0  0
    0.9930    1.2933    1.6912 H   0  0  0  0  0
    1.4342    3.0111    1.8044 H   0  0  0  0  0
    3.2672    0.6583    2.4984 H   0  0  0  0  0
    3.7089    2.3554    2.6257 H   0  0  0  0  0
    3.4259    2.6434    0.1545 H   0  0  0  0  0
    2.9097    0.9706    0.0021 H   0  0  0  0  0
    3.7610   -1.3214    0.5403 H   0  0  0  0  0
    5.2535   -2.2433    0.4742 H   0  0  0  0  0
    6.7163   -2.0079   -1.7387 H   0  0  0  0  0
    6.5973   -1.9518   -4.1753 H   0  0  0  0  0
    2.4082   -0.9533   -3.9536 H   0  0  0  0  0
    2.5446   -0.9363   -1.5150 H   0  0  0  0  0
    5.2641   -3.3624   -5.9487 H   0  0  0  0  0
    5.2967   -3.3803   -8.4029 H   0  0  0  0  0
    4.4867   -1.4100   -9.6776 H   0  0  0  0  0
    3.6596    0.5724   -8.4813 H   0  0  0  0  0
    1.8567    3.5301   -5.5544 H   0  0  0  0  0
    9.2422   -1.3003    2.1231 H   0  0  0  0  0
    9.7937    5.0677    1.6564 H   0  0  0  0  0
   11.6873    4.1775    0.3528 H   0  0  0  0  0
   11.4515    2.0421   -0.8590 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  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 43  1  0  0  0
  3 44  1  0  0  0
  4  8  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
  9 46  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
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 12 13  2  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
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 31 37  1  0  0  0
 32 33  2  0  0  0
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 33 34  1  0  0  0
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 34 35  2  0  0  0
 34 59  1  0  0  0
 35 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL338740

>  <PubChem CID>
10369813

>  <Formula>
C27H22Cl2N6O2

>  <Molecular Weight>
533.413000

>  <IUPAC Name>
2-(2,6-dichlorophenyl)-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxylic acid

>  <XlogP>
7.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCC1=NN(C(=C1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)C5=C(C=CC=C5Cl)Cl

>  <Isomeric SMILES>
CCCC1=NN(C(=C1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)C5=C(C=CC=C5Cl)Cl

>  <InChI Std. ID>
InChI=1S/C27H22Cl2N6O2/c1-2-6-23-20(24(27(36)37)35(32-23)25-21(28)9-5-10-22(25)29)15-16-11-13-17(14-12-16)18-7-3-4-8-19(18)26-30-33-34-31-26/h3-5,7-14H,2,6,15H2,1H3,(H,36,37)(H,30,31,33,34)

>  <InChI Key>
AAEJZGVELWMPGK-UHFFFAOYSA-N

