
 CHEMBL373873

 64 67  0  0  0  0  0  0  0  0999 V2000
    3.7847    3.3489   -4.5184 C   0  0  0  0  0
    4.0555    4.5712   -3.7288 C   0  0  0  0  0
    3.6784    4.9249   -2.4426 C   0  0  0  0  0
    4.2004    6.1633   -2.1457 N   0  0  0  0  0
    4.8631    6.6007   -3.2050 N   0  0  0  0  0
    4.7493    5.6694   -4.1747 N   0  0  0  0  0
    5.3835    5.9018   -5.4613 C   0  0  0  0  0
    4.4338    6.5316   -6.4498 C   0  0  0  0  0
    4.2945    7.9268   -6.5062 C   0  0  0  0  0
    3.4143    8.5163   -7.4150 C   0  0  0  0  0
    2.6565    7.7192   -8.2700 C   0  0  0  0  0
    2.7778    6.3323   -8.2177 C   0  0  0  0  0
    3.6626    5.7405   -7.3144 C   0  0  0  0  0
    2.8541    4.1722   -1.5045 C   0  0  0  0  0
    2.3127    3.1064   -1.7892 O   0  0  0  0  0
    2.7232    4.7811   -0.2763 N   0  0  0  0  0
    1.8082    4.3014    0.7337 C   0  0  0  0  0
    0.3922    4.8462    0.5373 C   0  0  0  0  0
    0.3471    6.3706    0.6800 C   0  0  0  0  0
   -1.0866    6.9106    0.6099 C   0  0  0  0  0
   -1.1259    8.3803    0.5671 N   0  0  0  0  0
   -0.6192    9.0075    1.8110 C   0  0  0  0  0
   -0.6770   10.5539    1.7650 C   0  0  0  0  0
   -2.0568   11.0142    1.4768 N   0  0  0  0  0
   -2.5922   10.3954    0.2449 C   0  0  0  0  0
   -2.5128    8.8537    0.3373 C   0  0  0  0  0
   -2.1866   12.4158    1.6123 C   0  0  0  0  0
   -2.3380   13.0197    2.8895 C   0  0  0  0  0
   -2.4351   14.4176    3.0104 C   0  0  0  0  0
   -2.3932   15.2287    1.8748 C   0  0  0  0  0
   -2.2539   14.6539    0.6172 C   0  0  0  0  0
   -2.1493   13.2668    0.4911 C   0  0  0  0  0
   -2.6082   15.2154    4.5378 Cl  0  0  0  0  0
   -2.4539   12.0181    4.3119 Cl  0  0  0  0  0
    4.5419    3.1757   -5.2875 H   0  0  0  0  0
    2.8075    3.4202   -5.0054 H   0  0  0  0  0
    3.7829    2.4627   -3.8757 H   0  0  0  0  0
    5.7714    4.9493   -5.8361 H   0  0  0  0  0
    6.2551    6.5473   -5.2969 H   0  0  0  0  0
    4.8684    8.5651   -5.8361 H   0  0  0  0  0
    3.3161    9.5984   -7.4515 H   0  0  0  0  0
    1.9675    8.1791   -8.9738 H   0  0  0  0  0
    2.1805    5.7110   -8.8805 H   0  0  0  0  0
    3.7403    4.6561   -7.2935 H   0  0  0  0  0
    3.1487    5.6977   -0.1750 H   0  0  0  0  0
    2.2074    4.6046    1.7072 H   0  0  0  0  0
    1.7862    3.2065    0.7040 H   0  0  0  0  0
   -0.2667    4.3895    1.2854 H   0  0  0  0  0
    0.0115    4.5576   -0.4501 H   0  0  0  0  0
    0.9474    6.8323   -0.1137 H   0  0  0  0  0
    0.8064    6.6406    1.6373 H   0  0  0  0  0
   -1.6744    6.5249    1.4525 H   0  0  0  0  0
   -1.5458    6.5211   -0.3081 H   0  0  0  0  0
    0.4286    8.7358    1.9745 H   0  0  0  0  0
   -1.1939    8.6498    2.6757 H   0  0  0  0  0
   -0.3177   10.9358    2.7274 H   0  0  0  0  0
    0.0092   10.9217    0.9901 H   0  0  0  0  0
   -3.6400   10.6869    0.1048 H   0  0  0  0  0
   -2.0221   10.7143   -0.6366 H   0  0  0  0  0
   -3.1737    8.5035    1.1416 H   0  0  0  0  0
   -2.8907    8.4395   -0.6052 H   0  0  0  0  0
   -2.4704   16.3096    1.9648 H   0  0  0  0  0
   -2.2195   15.2826   -0.2697 H   0  0  0  0  0
   -2.0156   12.8653   -0.5092 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  2  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 12 13  2  0  0  0
 12 43  1  0  0  0
 13 44  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
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 17 47  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 20 21  1  0  0  0
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 20 53  1  0  0  0
 21 26  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 54  1  0  0  0
 22 55  1  0  0  0
 23 24  1  0  0  0
 23 56  1  0  0  0
 23 57  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  1  0  0  0
 25 58  1  0  0  0
 25 59  1  0  0  0
 26 60  1  0  0  0
 26 61  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 34  1  0  0  0
 29 30  2  0  0  0
 29 33  1  0  0  0
 30 31  1  0  0  0
 30 62  1  0  0  0
 31 32  2  0  0  0
 31 63  1  0  0  0
 32 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL373873

>  <PubChem CID>
11569619

>  <Formula>
C25H30Cl2N6O

>  <Molecular Weight>
501.456000

>  <IUPAC Name>
1-benzyl-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide

>  <XlogP>
4.900

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(N=NN1CC2=CC=CC=C2)C(=O)NCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl

>  <Isomeric SMILES>
CC1=C(N=NN1CC2=CC=CC=C2)C(=O)NCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C25H30Cl2N6O/c1-19-24(29-30-33(19)18-20-8-3-2-4-9-20)25(34)28-12-5-6-13-31-14-16-32(17-15-31)22-11-7-10-21(26)23(22)27/h2-4,7-11H,5-6,12-18H2,1H3,(H,28,34)

>  <InChI Key>
AARWRAFDYZSYPD-UHFFFAOYSA-N

