
 CHEMBL2237740

 37 39  0  0  0  0  0  0  0  0999 V2000
    2.4236    0.9946    2.7241 C   0  0  0  0  0
    2.8874    1.5816    1.5046 O   0  0  0  0  0
    4.1933    1.3402    1.1985 C   0  0  0  0  0
    4.9674    0.6911    1.8915 O   0  0  0  0  0
    4.5417    1.9297   -0.1339 C   0  0  0  0  0
    5.2363    3.1842    0.0157 N   0  0  0  0  0
    4.5584    4.3183    0.2595 N   0  0  0  0  0
    5.5111    5.2608    0.1326 C   0  0  0  0  0
    6.7501    4.6148   -0.1949 C   0  0  0  0  0
    6.5301    3.2957   -0.3301 N   0  0  0  0  0
    8.0846    5.1617   -0.4222 C   0  0  0  0  0
    8.7778    5.9231    0.5334 C   0  0  0  0  0
   10.0661    6.3987    0.2597 C   0  0  0  0  0
   10.6724    6.1033   -0.9586 C   0  0  0  0  0
   10.0069    5.3387   -1.9117 C   0  0  0  0  0
    8.7191    4.8697   -1.6437 C   0  0  0  0  0
   12.2629    6.6739   -1.2826 Cl  0  0  0  0  0
    8.1319    6.2743    2.0996 Cl  0  0  0  0  0
    5.1900    6.6766    0.3036 C   0  0  0  0  0
    4.3061    7.0687    1.3213 C   0  0  0  0  0
    3.9922    8.4176    1.5137 C   0  0  0  0  0
    4.5549    9.3821    0.6829 C   0  0  0  0  0
    5.4217    9.0086   -0.3428 C   0  0  0  0  0
    5.7361    7.6587   -0.5353 C   0  0  0  0  0
    4.1741   11.0423    0.9193 Cl  0  0  0  0  0
    1.5657    1.5757    3.0731 H   0  0  0  0  0
    3.1851    1.0061    3.5092 H   0  0  0  0  0
    2.0944   -0.0276    2.5242 H   0  0  0  0  0
    3.6442    2.0956   -0.7369 H   0  0  0  0  0
    5.1764    1.2236   -0.6787 H   0  0  0  0  0
   10.6019    6.9832    1.0033 H   0  0  0  0  0
   10.4849    5.0936   -2.8576 H   0  0  0  0  0
    8.2127    4.2572   -2.3887 H   0  0  0  0  0
    3.8602    6.3217    1.9758 H   0  0  0  0  0
    3.3109    8.7030    2.3117 H   0  0  0  0  0
    5.8516    9.7614   -0.9976 H   0  0  0  0  0
    6.3981    7.3907   -1.3544 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6 10  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 19  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 18  1  0  0  0
 13 14  2  0  0  0
 13 31  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 32  1  0  0  0
 16 33  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 34  1  0  0  0
 21 22  2  0  0  0
 21 35  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 36  1  0  0  0
 24 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2237740

>  <PubChem CID>
76329890

>  <Formula>
C17H12Cl3N3O2

>  <Molecular Weight>
396.652000

>  <IUPAC Name>
methyl 2-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazol-2-yl]acetate

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC(=O)CN1N=C(C(=N1)C2=C(C=C(C=C2)Cl)Cl)C3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
COC(=O)CN1N=C(C(=N1)C2=C(C=C(C=C2)Cl)Cl)C3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C17H12Cl3N3O2/c1-25-15(24)9-23-21-16(10-2-4-11(18)5-3-10)17(22-23)13-7-6-12(19)8-14(13)20/h2-8H,9H2,1H3

>  <InChI Key>
ANJYXBMUBJYAGC-UHFFFAOYSA-N

