
 CHEMBL115418

 47 49  0  0  0  0  0  0  0  0999 V2000
    4.5506    1.0637    1.1965 C   0  0  0  0  0
    3.8148    0.6543   -0.0015 N   0  0  0  0  0
    2.6774   -0.2234    0.3404 C   0  0  0  0  0
    1.5428    0.4157    1.1580 C   0  0  0  0  0
    0.4308   -0.5833    1.4786 C   0  0  0  0  0
    0.8468   -1.6860    2.3117 N   0  0  0  0  0
    0.2246   -2.9461    2.3707 C   0  0  0  0  0
   -0.7108   -3.3412    1.6911 O   0  0  0  0  0
    0.8982   -3.6192    3.3616 N   0  0  0  0  0
    0.7152   -4.8949    3.8169 C   0  0  0  0  0
    1.4981   -5.3484    4.8085 C   0  0  0  0  0
    2.5160   -4.4830    5.3794 C   0  0  0  0  0
    2.6909   -3.2236    4.9432 C   0  0  0  0  0
    1.8186   -2.7483    3.8496 C   0  0  0  0  0
    1.8230   -1.5800    3.2865 N   0  0  0  0  0
    3.3994    1.8057   -0.8210 C   0  0  0  0  0
    4.5645    2.5633   -1.4981 C   0  0  0  0  0
    4.0340    3.6618   -2.3076 N   0  0  0  0  0
    4.8874    4.5268   -2.9940 C   0  0  0  0  0
    4.3096    5.5171   -3.8022 C   0  0  0  0  0
    5.0988    6.4695   -4.4493 C   0  0  0  0  0
    6.4807    6.4624   -4.2968 C   0  0  0  0  0
    7.0709    5.5026   -3.4796 C   0  0  0  0  0
    6.2768    4.5551   -2.8229 C   0  0  0  0  0
    4.3543    7.6719   -5.4309 Cl  0  0  0  0  0
    5.5114    1.5143    0.9288 H   0  0  0  0  0
    4.7912    0.1963    1.8220 H   0  0  0  0  0
    3.9952    1.7840    1.8064 H   0  0  0  0  0
    3.0748   -1.0997    0.8670 H   0  0  0  0  0
    2.2600   -0.6240   -0.5928 H   0  0  0  0  0
    1.0963    1.2419    0.5932 H   0  0  0  0  0
    1.9304    0.8388    2.0913 H   0  0  0  0  0
   -0.0013   -0.9880    0.5560 H   0  0  0  0  0
   -0.3797   -0.0722    2.0108 H   0  0  0  0  0
   -0.0635   -5.4853    3.3457 H   0  0  0  0  0
    1.3894   -6.3549    5.1989 H   0  0  0  0  0
    3.1365   -4.8845    6.1745 H   0  0  0  0  0
    3.4358   -2.5470    5.3372 H   0  0  0  0  0
    2.8092    2.5168   -0.2291 H   0  0  0  0  0
    2.7406    1.4469   -1.6234 H   0  0  0  0  0
    5.1380    1.8715   -2.1269 H   0  0  0  0  0
    5.2264    2.9721   -0.7272 H   0  0  0  0  0
    3.2264    3.4017   -2.8698 H   0  0  0  0  0
    3.2292    5.5576   -3.9139 H   0  0  0  0  0
    7.0973    7.2033   -4.7975 H   0  0  0  0  0
    8.1490    5.4933   -3.3418 H   0  0  0  0  0
    6.7757    3.8337   -2.1823 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 16  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6 15  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 12 13  2  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
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 21 22  2  0  0  0
 21 25  1  0  0  0
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 23 46  1  0  0  0
 24 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL115418

>  <PubChem CID>
10713512

>  <Formula>
C18H22ClN5O

>  <Molecular Weight>
359.858000

>  <IUPAC Name>
2-[3-[2-(3-chloroanilino)ethyl-methylamino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(CCCN1C(=O)N2C=CC=CC2=N1)CCNC3=CC(=CC=C3)Cl

>  <Isomeric SMILES>
CN(CCCN1C(=O)N2C=CC=CC2=N1)CCNC3=CC(=CC=C3)Cl

>  <InChI Std. ID>
InChI=1S/C18H22ClN5O/c1-22(13-9-20-16-7-4-6-15(19)14-16)10-5-12-24-18(25)23-11-3-2-8-17(23)21-24/h2-4,6-8,11,14,20H,5,9-10,12-13H2,1H3

>  <InChI Key>
QHNMMROQMFUTFO-UHFFFAOYSA-N

