
 CHEMBL357303

 47 49  0  0  0  0  0  0  0  0999 V2000
    6.3252   -0.6307    0.7540 C   0  0  0  0  0
    5.6740    0.6209    1.1977 N   0  0  0  0  0
    4.2536    0.3512    1.5315 C   0  0  0  0  0
    4.1299   -0.5381    2.7465 C   0  0  0  0  0
    3.1692   -1.3949    2.9495 N   0  0  0  0  0
    3.4704   -1.9304    4.1767 N   0  0  0  0  0
    4.6419   -1.3767    4.6760 C   0  0  0  0  0
    5.2226   -1.6716    5.7060 O   0  0  0  0  0
    5.0191   -0.4497    3.7553 N   0  0  0  0  0
    5.8070    1.6489    0.1081 C   0  0  0  0  0
    4.9218    2.9252    0.2516 C   0  0  0  0  0
    3.5708    2.6548   -0.1559 O   0  0  0  0  0
    2.7426    3.8031   -0.0006 C   0  0  0  0  0
    1.3304    3.4392   -0.3758 C   0  0  0  0  0
    0.4167    3.0169    0.6013 C   0  0  0  0  0
   -0.8975    2.7020    0.2483 C   0  0  0  0  0
   -1.3190    2.7895   -1.0753 C   0  0  0  0  0
   -0.4087    3.1850   -2.0511 C   0  0  0  0  0
    0.9082    3.5033   -1.7118 C   0  0  0  0  0
   -0.9141    3.2936   -3.6930 Cl  0  0  0  0  0
   -2.0113    2.2120    1.4657 Cl  0  0  0  0  0
    7.2606    2.1189   -0.0112 C   0  0  0  0  0
    7.8964    2.1356   -1.2627 C   0  0  0  0  0
    9.2219    2.5599   -1.3793 C   0  0  0  0  0
    9.9262    2.9742   -0.2504 C   0  0  0  0  0
    9.3058    2.9709    0.9969 C   0  0  0  0  0
    7.9802    2.5509    1.1163 C   0  0  0  0  0
    5.8498   -1.0440   -0.1430 H   0  0  0  0  0
    6.2984   -1.3976    1.5346 H   0  0  0  0  0
    7.3878   -0.4749    0.5395 H   0  0  0  0  0
    3.7104   -0.0925    0.6895 H   0  0  0  0  0
    3.7443    1.2715    1.8342 H   0  0  0  0  0
    2.9273   -2.6690    4.6021 H   0  0  0  0  0
    5.8724    0.0823    3.7583 H   0  0  0  0  0
    5.5085    1.1693   -0.8357 H   0  0  0  0  0
    5.3060    3.7247   -0.3953 H   0  0  0  0  0
    4.9383    3.2920    1.2858 H   0  0  0  0  0
    3.1034    4.6156   -0.6426 H   0  0  0  0  0
    2.7746    4.1537    1.0381 H   0  0  0  0  0
    0.7280    2.9367    1.6406 H   0  0  0  0  0
   -2.3438    2.5493   -1.3434 H   0  0  0  0  0
    1.6077    3.8051   -2.4886 H   0  0  0  0  0
    7.3658    1.8126   -2.1557 H   0  0  0  0  0
    9.7078    2.5631   -2.3518 H   0  0  0  0  0
   10.9603    3.2964   -0.3421 H   0  0  0  0  0
    9.8566    3.2892    1.8784 H   0  0  0  0  0
    7.5126    2.5441    2.0984 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 34  1  0  0  0
 10 22  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
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 12 13  1  0  0  0
 13 14  1  0  0  0
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 13 39  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 17  2  0  0  0
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 22 23  2  0  0  0
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 24 25  2  0  0  0
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 27 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL357303

>  <PubChem CID>
136180339

>  <Formula>
C19H20Cl2N4O2

>  <Molecular Weight>
407.295000

>  <IUPAC Name>
3-[[[(1S)-2-[(3,5-dichlorophenyl)methoxy]-1-phenylethyl]-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(CC1=NNC(=O)N1)C(COCC2=CC(=CC(=C2)Cl)Cl)C3=CC=CC=C3

>  <Isomeric SMILES>
CN(CC1=NNC(=O)N1)[C@H](COCC2=CC(=CC(=C2)Cl)Cl)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C19H20Cl2N4O2/c1-25(10-18-22-19(26)24-23-18)17(14-5-3-2-4-6-14)12-27-11-13-7-15(20)9-16(21)8-13/h2-9,17H,10-12H2,1H3,(H2,22,23,24,26)/t17-/m1/s1

>  <InChI Key>
AHNDXCBZSBFXRZ-QGZVFWFLSA-N

