
 CHEMBL3930886

 60 65  0  0  0  0  0  0  0  0999 V2000
   -2.3527    0.0615   -2.6390 C   0  0  0  0  0
   -2.5701   -1.4549   -2.4187 C   0  0  0  0  0
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    0.9286    0.1973   -0.5908 C   0  0  0  0  0
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    0.5207   -3.0097    0.6721 C   0  0  0  0  0
    1.2135   -3.1542    1.8811 C   0  0  0  0  0
    1.4443   -4.4320    2.4036 C   0  0  0  0  0
    1.0169   -5.5608    1.7043 C   0  0  0  0  0
    0.3666   -5.4273    0.4805 C   0  0  0  0  0
    0.1202   -4.1538   -0.0377 C   0  0  0  0  0
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    1.7727    1.3783   -0.8177 C   0  0  0  0  0
    1.8136    1.9493   -1.9074 O   0  0  0  0  0
    2.4642    1.8059    0.2914 N   0  0  0  0  0
    3.3346    2.9511    0.2796 C   0  0  0  0  0
    2.8232    4.2902   -0.2352 C   0  0  0  0  0
    3.0151    4.0945    1.2325 C   0  0  0  0  0
    4.8074    2.6030    0.0672 C   0  0  0  0  0
    5.3466    2.5264   -1.2206 C   0  0  0  0  0
    6.6918    2.2098   -1.3926 C   0  0  0  0  0
    7.4772    1.9665   -0.2758 C   0  0  0  0  0
    6.8794    2.0477    0.9683 C   0  0  0  0  0
    5.5777    2.3543    1.1616 N   0  0  0  0  0
   -2.9474    0.6110   -1.8961 H   0  0  0  0  0
   -2.7320    0.3535   -3.6247 H   0  0  0  0  0
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   -3.6401   -1.6692   -2.4943 H   0  0  0  0  0
   -2.2593   -2.7345    0.8640 H   0  0  0  0  0
   -5.0580   -1.3884    0.3266 H   0  0  0  0  0
   -7.2893   -2.4141    0.0426 H   0  0  0  0  0
   -5.4464   -6.0778   -1.2725 H   0  0  0  0  0
   -3.2137   -5.0588   -0.9956 H   0  0  0  0  0
   -0.8308    1.5878   -2.4154 H   0  0  0  0  0
   -0.3353    0.2210   -3.4221 H   0  0  0  0  0
    1.5503   -2.2834    2.4402 H   0  0  0  0  0
    1.9564   -4.5399    3.3563 H   0  0  0  0  0
    0.0568   -6.3065   -0.0788 H   0  0  0  0  0
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    3.5130    4.9424   -0.7587 H   0  0  0  0  0
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    4.7123    2.7129   -2.0830 H   0  0  0  0  0
    7.1172    2.1527   -2.3902 H   0  0  0  0  0
    8.5275    1.7165   -0.3712 H   0  0  0  0  0
    7.4480    1.8627    1.8750 H   0  0  0  0  0
  1  2  1  0  0  0
  1 14  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3 12  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7  8  2  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 44  1  0  0  0
 10 45  1  0  0  0
 12 17  1  0  0  0
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 31 32  2  0  0  0
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 32 33  1  0  0  0
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 35 36  2  0  0  0
 35 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3930886

>  <PubChem CID>
134138469

>  <Formula>
C29H24Cl2N4O

>  <Molecular Weight>
515.438000

>  <IUPAC Name>
(7E)-1-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-N-(1-pyridin-2-ylcyclopropyl)-5,6-dihydro-4H-indazole-3-carboxamide

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CC(=CC2=CC=C(C=C2)Cl)C3=C(C1)C(=NN3C4=CC=C(C=C4)Cl)C(=O)NC5(CC5)C6=CC=CC=N6

>  <Isomeric SMILES>
C1C/C(=C\C2=CC=C(C=C2)Cl)/C3=C(C1)C(=NN3C4=CC=C(C=C4)Cl)C(=O)NC5(CC5)C6=CC=CC=N6

>  <InChI Std. ID>
InChI=1S/C29H24Cl2N4O/c30-21-9-7-19(8-10-21)18-20-4-3-5-24-26(34-35(27(20)24)23-13-11-22(31)12-14-23)28(36)33-29(15-16-29)25-6-1-2-17-32-25/h1-2,6-14,17-18H,3-5,15-16H2,(H,33,36)/b20-18+

>  <InChI Key>
AGFFBJWUVQNKIX-CZIZESTLSA-N

