
 SCHEMBL15987900

 69 72  0  0  0  0  0  0  0  0999 V2000
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   16.7156   -1.9366   -5.2839 C   0  0  0  0  0
   15.6634   -1.0408   -5.0372 C   0  0  0  0  0
   14.7836   -5.2420   -6.3566 Cl  0  0  0  0  0
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    1.6173    3.9904    1.0143 H   0  0  0  0  0
    1.1430    3.1816   -0.4858 H   0  0  0  0  0
    3.8450    4.4919    0.1179 H   0  0  0  0  0
    3.3588    2.2593    1.2888 H   0  0  0  0  0
    4.8294    2.3571    0.3431 H   0  0  0  0  0
    3.7118    0.2177   -0.1038 H   0  0  0  0  0
    2.2061    1.0119   -0.4709 H   0  0  0  0  0
    3.3248    2.4947   -3.6355 H   0  0  0  0  0
    2.0053    2.3719   -2.5259 H   0  0  0  0  0
    4.6427    3.8417   -2.0183 H   0  0  0  0  0
    3.0824    4.5764   -2.3248 H   0  0  0  0  0
    5.4122    0.0980   -1.6843 H   0  0  0  0  0
    5.6759    1.8316   -1.6994 H   0  0  0  0  0
    5.2429    1.8237   -4.2133 H   0  0  0  0  0
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    9.8665    2.5307   -4.2159 H   0  0  0  0  0
    9.3049   -1.7529   -4.1143 H   0  0  0  0  0
    6.9225   -1.4323   -3.7723 H   0  0  0  0  0
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   13.3669    3.2943   -7.0710 H   0  0  0  0  0
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   17.7451   -1.6172   -5.1344 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL15987900

>  <PubChem CID>
90370475

>  <Formula>
C27H34ClN5O2

>  <Molecular Weight>
496.052000

>  <IUPAC Name>
2-[4-(3-chlorophenyl)-1-[4-[2-(4-methylpiperidin-1-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1CCN(CC1)CCC2=CC=C(C=C2)N3C(=O)N(C(=N3)CC(=O)NC(C)C)C4=CC(=CC=C4)Cl

>  <Isomeric SMILES>
CC1CCN(CC1)CCC2=CC=C(C=C2)N3C(=O)N(C(=N3)CC(=O)NC(C)C)C4=CC(=CC=C4)Cl

>  <InChI Std. ID>
InChI=1S/C27H34ClN5O2/c1-19(2)29-26(34)18-25-30-33(27(35)32(25)24-6-4-5-22(28)17-24)23-9-7-21(8-10-23)13-16-31-14-11-20(3)12-15-31/h4-10,17,19-20H,11-16,18H2,1-3H3,(H,29,34)

>  <InChI Key>
CBTFFBCRGRAXKP-UHFFFAOYSA-N

