
 SMR000120305

 48 52  0  0  0  0  0  0  0  0999 V2000
    0.6366    1.0638   -0.7580 C   0  0  0  0  0
   -0.5864    1.1589    0.1848 C   0  0  0  0  0
   -1.3400   -0.1107    0.1724 N   0  0  0  0  0
   -0.5049   -1.2757    0.5157 C   0  0  0  0  0
    0.7210   -1.3705   -0.4188 C   0  0  0  0  0
    1.4819   -0.0957   -0.3969 N   0  0  0  0  0
    2.3841    0.0517    0.6688 C   0  0  0  0  0
    2.7381   -1.0612    1.3877 N   0  0  0  0  0
    3.6326   -0.9687    2.3949 C   0  0  0  0  0
    4.2730    0.1266    2.8354 N   0  0  0  0  0
    3.9115    1.2027    2.1172 C   0  0  0  0  0
    3.0099    1.2587    1.0659 C   0  0  0  0  0
    2.9225    2.5600    0.6300 N   0  0  0  0  0
    3.7239    3.3109    1.3754 N   0  0  0  0  0
    4.3518    2.4910    2.2432 N   0  0  0  0  0
    5.3159    3.0084    3.1922 C   0  0  0  0  0
    6.7194    2.9570    2.6377 C   0  0  0  0  0
    7.4916    1.7985    2.8489 C   0  0  0  0  0
    8.7827    1.6913    2.3292 C   0  0  0  0  0
    9.3223    2.7347    1.5832 C   0  0  0  0  0
    8.5719    3.8878    1.3610 C   0  0  0  0  0
    7.2797    4.0019    1.8850 C   0  0  0  0  0
    6.4303    5.4742    1.5806 Cl  0  0  0  0  0
   -2.4519   -0.3337   -0.6542 C   0  0  0  0  0
   -2.6588   -1.4622   -1.1099 O   0  0  0  0  0
   -3.3635    0.7598   -0.9557 C   0  0  0  0  0
   -4.3595    0.8389   -1.9146 C   0  0  0  0  0
   -4.9841    2.1007   -1.7632 C   0  0  0  0  0
   -4.3502    2.7114   -0.7087 C   0  0  0  0  0
   -3.3880    1.9012   -0.1980 O   0  0  0  0  0
    0.2760    0.9058   -1.7834 H   0  0  0  0  0
    1.1815    2.0077   -0.7907 H   0  0  0  0  0
   -1.1845    2.0104   -0.1310 H   0  0  0  0  0
   -0.2666    1.3347    1.2172 H   0  0  0  0  0
   -0.1865   -1.1468    1.5568 H   0  0  0  0  0
   -1.0867   -2.2020    0.4670 H   0  0  0  0  0
    1.3421   -2.2388   -0.1710 H   0  0  0  0  0
    0.3752   -1.5359   -1.4478 H   0  0  0  0  0
    3.8599   -1.8973    2.9107 H   0  0  0  0  0
    5.2422    2.4078    4.1074 H   0  0  0  0  0
    5.0150    4.0225    3.4754 H   0  0  0  0  0
    7.0860    0.9620    3.4176 H   0  0  0  0  0
    9.3649    0.7887    2.5013 H   0  0  0  0  0
   10.3252    2.6505    1.1719 H   0  0  0  0  0
    8.9994    4.6978    0.7747 H   0  0  0  0  0
   -4.5993    0.0645   -2.6306 H   0  0  0  0  0
   -5.7994    2.5091   -2.3431 H   0  0  0  0  0
   -4.4661    3.6666   -0.2166 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 11 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 20  2  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 46  1  0  0  0
 28 29  2  0  0  0
 28 47  1  0  0  0
 29 30  1  0  0  0
 29 48  1  0  0  0
M  END

>  <Chemical Name>
SMR000120305

>  <PubChem CID>
3224343

>  <Formula>
C20H18ClN7O2

>  <Molecular Weight>
423.861000

>  <IUPAC Name>
[4-[3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(furan-2-yl)methanone

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN(CCN1C2=NC=NC3=C2N=NN3CC4=CC=CC=C4Cl)C(=O)C5=CC=CO5

>  <Isomeric SMILES>
C1CN(CCN1C2=NC=NC3=C2N=NN3CC4=CC=CC=C4Cl)C(=O)C5=CC=CO5

>  <InChI Std. ID>
InChI=1S/C20H18ClN7O2/c21-15-5-2-1-4-14(15)12-28-19-17(24-25-28)18(22-13-23-19)26-7-9-27(10-8-26)20(29)16-6-3-11-30-16/h1-6,11,13H,7-10,12H2

>  <InChI Key>
CPAFRXCNUVTKJZ-UHFFFAOYSA-N

