
 CHEMBL1762574

 47 50  0  0  0  0  0  0  0  0999 V2000
    0.8302    0.5622   -0.2948 C   0  0  0  0  0
    2.2950    0.2530   -0.2451 C   0  0  0  0  0
    2.7722   -1.0035   -0.2044 C   0  0  0  0  0
    4.2591   -1.1449   -0.1458 C   0  0  0  0  0
    5.0973   -0.1501   -0.1084 N   0  0  0  0  0
    4.5677    1.1112   -0.1280 C   0  0  0  0  0
    5.1314    2.3667   -0.0299 C   0  0  0  0  0
    4.0682    3.2928   -0.1876 C   0  0  0  0  0
    2.9019    2.6422   -0.2672 N   0  0  0  0  0
    3.1956    1.3289   -0.2227 N   0  0  0  0  0
    4.1229    4.6616   -0.2253 N   0  0  0  0  0
    5.1643    5.3336   -1.0381 C   0  0  0  0  0
    4.8357    6.8199   -1.3206 C   0  0  0  0  0
    4.2933    7.5153   -0.1405 N   0  0  0  0  0
    3.0340    6.8601    0.2707 C   0  0  0  0  0
    2.8383    5.3941   -0.1842 C   0  0  0  0  0
    6.7855    2.6875    0.2387 S   0  0  0  0  0
    7.3383    2.8610   -1.0929 O   0  0  0  0  0
    6.8326    3.7493    1.2260 O   0  0  0  0  0
    7.5430    1.2794    1.0034 C   0  0  0  0  0
    8.5478    0.5718    0.3390 C   0  0  0  0  0
    9.1653   -0.5030    0.9802 C   0  0  0  0  0
    8.7829   -0.8615    2.2749 C   0  0  0  0  0
    7.7864   -0.1445    2.9387 C   0  0  0  0  0
    7.1688    0.9346    2.3082 C   0  0  0  0  0
    4.8217   -2.5437   -0.1238 C   0  0  0  0  0
    0.2226   -0.3493   -0.2873 H   0  0  0  0  0
    0.5820    1.1186   -1.2045 H   0  0  0  0  0
    0.5334    1.1608    0.5734 H   0  0  0  0  0
    2.1490   -1.8871   -0.2108 H   0  0  0  0  0
    5.3025    4.8156   -1.9946 H   0  0  0  0  0
    6.1132    5.3201   -0.4981 H   0  0  0  0  0
    5.7482    7.3322   -1.6462 H   0  0  0  0  0
    4.1240    6.9016   -2.1514 H   0  0  0  0  0
    4.9608    7.3581    0.6197 H   0  0  0  0  0
    2.9776    6.9044    1.3653 H   0  0  0  0  0
    2.1910    7.4554   -0.0996 H   0  0  0  0  0
    2.1304    4.9266    0.5120 H   0  0  0  0  0
    2.3828    5.3756   -1.1834 H   0  0  0  0  0
    8.8558    0.8498   -0.6660 H   0  0  0  0  0
    9.9503   -1.0588    0.4733 H   0  0  0  0  0
    9.2694   -1.6976    2.7714 H   0  0  0  0  0
    7.4976   -0.4212    3.9494 H   0  0  0  0  0
    6.4042    1.5020    2.8340 H   0  0  0  0  0
    4.0308   -3.2964   -0.1711 H   0  0  0  0  0
    5.3930   -2.6872    0.7980 H   0  0  0  0  0
    5.4885   -2.6773   -0.9807 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  2  0  0  0
  2 10  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  2  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  6 10  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 17  1  0  0  0
  8  9  2  0  0  0
  8 11  1  0  0  0
  9 10  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 20  1  0  0  0
 17 19  2  0  0  0
 17 18  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 40  1  0  0  0
 22 23  2  0  0  0
 22 41  1  0  0  0
 23 24  1  0  0  0
 23 42  1  0  0  0
 24 25  2  0  0  0
 24 43  1  0  0  0
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 26 45  1  0  0  0
 26 46  1  0  0  0
 26 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1762574

>  <PubChem CID>
52915983

>  <Formula>
C18H21N5O2S

>  <Molecular Weight>
371.459000

>  <IUPAC Name>
3-(benzenesulfonyl)-5,7-dimethyl-2-piperazin-1-ylpyrazolo[1,5-a]pyrimidine

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=NC2=C(C(=NN12)N3CCNCC3)S(=O)(=O)C4=CC=CC=C4)C

>  <Isomeric SMILES>
CC1=CC(=NC2=C(C(=NN12)N3CCNCC3)S(=O)(=O)C4=CC=CC=C4)C

>  <InChI Std. ID>
InChI=1S/C18H21N5O2S/c1-13-12-14(2)23-17(20-13)16(18(21-23)22-10-8-19-9-11-22)26(24,25)15-6-4-3-5-7-15/h3-7,12,19H,8-11H2,1-2H3

>  <InChI Key>
AADWHZPNHCHIAB-UHFFFAOYSA-N

