
 CHEMBL598095

 59 63  0  0  0  0  0  0  0  0999 V2000
    4.6973    0.5760   -1.8325 C   0  0  0  0  0
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    6.1558   -6.9096    2.5603 C   0  0  0  0  0
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    6.6628   -9.2608    1.1242 C   0  0  0  0  0
    5.5444   -8.4826    0.8155 C   0  0  0  0  0
    8.9020   -9.8204    2.5171 Cl  0  0  0  0  0
    5.8803   -5.5617    3.6116 Cl  0  0  0  0  0
    6.8274   -1.2986    0.4582 O   0  0  0  0  0
    3.8126    1.1501   -1.5303 H   0  0  0  0  0
    4.7929    0.6885   -2.9184 H   0  0  0  0  0
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    6.8420    1.2860    0.7917 H   0  0  0  0  0
    5.0945    1.5551    0.7907 H   0  0  0  0  0
    5.5138   -0.5913    1.8322 H   0  0  0  0  0
    3.5219   -0.6076    0.4111 H   0  0  0  0  0
    5.2954   -1.4965   -1.9224 H   0  0  0  0  0
    3.5619   -1.2433   -1.9616 H   0  0  0  0  0
    5.0922   -3.0489    0.6826 H   0  0  0  0  0
    0.5245   -4.6563   -0.2960 H   0  0  0  0  0
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    4.9204   -8.7947   -0.0207 H   0  0  0  0  0
    6.9922   -1.2694   -0.5003 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
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  4  5  1  0  0  0
  4 36  1  0  0  0
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  5 44  1  0  0  0
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  7  8  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL598095

>  <PubChem CID>
46231339

>  <Formula>
C25H23Cl3N6O2

>  <Molecular Weight>
545.849000

>  <IUPAC Name>
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CCC(C(C1)NC(=O)C2=NN(C(=C2CN3C=NC=N3)C4=CC=C(C=C4)Cl)C5=C(C=C(C=C5)Cl)Cl)O

>  <Isomeric SMILES>
C1CC[C@@H]([C@H](C1)NC(=O)C2=NN(C(=C2CN3C=NC=N3)C4=CC=C(C=C4)Cl)C5=C(C=C(C=C5)Cl)Cl)O

>  <InChI Std. ID>
InChI=1S/C25H23Cl3N6O2/c26-16-7-5-15(6-8-16)24-18(12-33-14-29-13-30-33)23(25(36)31-20-3-1-2-4-22(20)35)32-34(24)21-10-9-17(27)11-19(21)28/h5-11,13-14,20,22,35H,1-4,12H2,(H,31,36)/t20-,22-/m0/s1

>  <InChI Key>
AEMUPACUOBYQEJ-UNMCSNQZSA-N

