
 CHEMBL178667

 58 59  0  0  0  0  0  0  0  0999 V2000
    1.3591    1.4234   -3.6417 C   0  0  0  0  0
    2.8392    1.3513   -3.3013 C   0  0  0  0  0
    3.1208    1.9099   -1.9052 C   0  0  0  0  0
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    4.0969    1.7409    1.0045 C   0  0  0  0  0
    4.4869    2.2588    2.3849 C   0  0  0  0  0
    6.4033    2.1295    0.1344 N   0  0  0  0  0
    6.9956    0.9053    0.2281 C   0  0  0  0  0
    6.3952   -0.2868    0.1666 N   0  0  0  0  0
    7.4046   -1.1404    0.4005 N   0  0  0  0  0
    8.5796   -0.4744    0.6391 C   0  0  0  0  0
    8.3347    0.8199    0.5190 N   0  0  0  0  0
    9.8433   -1.0474    1.1183 C   0  0  0  0  0
   10.4458   -2.2079    0.5875 C   0  0  0  0  0
   11.6348   -2.6892    1.1546 C   0  0  0  0  0
   12.2237   -2.0232    2.2311 C   0  0  0  0  0
   11.6519   -0.8684    2.7479 C   0  0  0  0  0
   10.4723   -0.3821    2.1884 C   0  0  0  0  0
   13.6762   -2.6365    2.9216 Cl  0  0  0  0  0
    9.8318   -2.7889   -0.4937 O   0  0  0  0  0
   10.2961   -4.0703   -0.9076 C   0  0  0  0  0
    7.0969   -2.5430    0.5041 C   0  0  0  0  0
    7.1739    3.2432   -0.2533 O   0  0  0  0  0
    7.5027    3.9709    0.9363 C   0  0  0  0  0
    8.1812    5.2739    0.5306 C   0  0  0  0  0
    8.4714    6.1552    1.7334 C   0  0  0  0  0
    1.1781    1.0015   -4.6353 H   0  0  0  0  0
    1.0063    2.4594   -3.6410 H   0  0  0  0  0
    0.7627    0.8563   -2.9195 H   0  0  0  0  0
    3.4131    1.9090   -4.0503 H   0  0  0  0  0
    3.1646    0.3054   -3.3551 H   0  0  0  0  0
    2.4986    1.3670   -1.1856 H   0  0  0  0  0
    2.8325    2.9665   -1.8599 H   0  0  0  0  0
    5.2108    2.2765   -2.2896 H   0  0  0  0  0
    4.8610    0.6968   -1.6191 H   0  0  0  0  0
    4.7648    3.3859   -0.1656 H   0  0  0  0  0
    4.1191    0.6464    1.0144 H   0  0  0  0  0
    3.0518    2.0256    0.8390 H   0  0  0  0  0
    5.4952    1.9427    2.6686 H   0  0  0  0  0
    3.7960    1.8701    3.1401 H   0  0  0  0  0
    4.4424    3.3519    2.4199 H   0  0  0  0  0
   12.1310   -3.5747    0.7721 H   0  0  0  0  0
   12.1124   -0.3412    3.5792 H   0  0  0  0  0
   10.0277    0.5269    2.5938 H   0  0  0  0  0
    9.6598   -4.4043   -1.7325 H   0  0  0  0  0
   10.2004   -4.8005   -0.0972 H   0  0  0  0  0
   11.3239   -4.0207   -1.2806 H   0  0  0  0  0
    7.7636   -3.0236    1.2218 H   0  0  0  0  0
    7.1944   -2.9890   -0.4885 H   0  0  0  0  0
    6.0668   -2.6570    0.8550 H   0  0  0  0  0
    8.1734    3.3746    1.5653 H   0  0  0  0  0
    6.5899    4.1959    1.4994 H   0  0  0  0  0
    7.5449    5.8154   -0.1797 H   0  0  0  0  0
    9.1122    5.0525   -0.0048 H   0  0  0  0  0
    7.5460    6.4234    2.2537 H   0  0  0  0  0
    8.9615    7.0812    1.4170 H   0  0  0  0  0
    9.1298    5.6464    2.4445 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  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  8  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8 24  1  0  0  0
  8  9  1  0  0  0
  9 13  1  0  0  0
  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL178667

>  <PubChem CID>
44388401

>  <Formula>
C20H31ClN4O2

>  <Molecular Weight>
394.944000

>  <IUPAC Name>
5-(4-chloro-2-methoxyphenyl)-N-heptan-3-yl-1-methyl-N-propoxy-1,2,4-triazol-3-amine

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCC(CC)N(C1=NN(C(=N1)C2=C(C=C(C=C2)Cl)OC)C)OCCC

>  <Isomeric SMILES>
CCCCC(CC)N(C1=NN(C(=N1)C2=C(C=C(C=C2)Cl)OC)C)OCCC

>  <InChI Std. ID>
InChI=1S/C20H31ClN4O2/c1-6-9-10-16(8-3)25(27-13-7-2)20-22-19(24(4)23-20)17-12-11-15(21)14-18(17)26-5/h11-12,14,16H,6-10,13H2,1-5H3

>  <InChI Key>
ARYDVTOLYSXEQB-UHFFFAOYSA-N

