
 CHEMBL3730497

 71 75  0  0  0  0  0  0  0  0999 V2000
    5.7700    0.6702    2.7310 C   0  0  0  0  0
    5.2775    2.1027    2.8189 C   0  0  0  0  0
    4.9446    2.6303    1.5129 N   0  0  0  0  0
    5.8515    3.3032    0.7478 C   0  0  0  0  0
    6.9909    3.5559    1.0988 O   0  0  0  0  0
    5.3194    3.7065   -0.4631 N   0  0  0  0  0
    6.1915    4.4860   -1.6467 S   0  0  0  0  0
    7.1481    3.5497   -2.1859 O   0  0  0  0  0
    5.2008    5.1243   -2.4888 O   0  0  0  0  0
    7.0510    5.7865   -0.9635 C   0  0  0  0  0
    8.3814    6.1143   -1.0574 C   0  0  0  0  0
    9.4087    5.6047   -1.7958 N   0  0  0  0  0
   10.5867    6.0577   -1.5059 C   0  0  0  0  0
   10.9394    7.0079   -0.4208 C   0  0  0  0  0
    9.8894    7.6450    0.1574 C   0  0  0  0  0
    8.5745    7.1857   -0.1633 N   0  0  0  0  0
    7.3726    7.6353    0.3194 N   0  0  0  0  0
    6.4760    6.7759   -0.1633 C   0  0  0  0  0
   10.0285    8.7442    1.0252 N   0  0  0  0  0
    9.6358    8.7216    2.4266 C   0  0  0  0  0
    9.7326   10.1232    2.9841 C   0  0  0  0  0
    8.5716   10.8748    3.2120 C   0  0  0  0  0
    8.6551   12.1838    3.6908 C   0  0  0  0  0
    9.9000   12.7603    3.9364 C   0  0  0  0  0
   11.0632   12.0282    3.7063 C   0  0  0  0  0
   10.9815   10.7160    3.2345 C   0  0  0  0  0
   12.3425    7.3149   -0.0209 C   0  0  0  0  0
   12.6202    8.4653    0.3363 O   0  0  0  0  0
   13.3019    6.3077   -0.0215 N   0  0  0  0  0
   13.0652    4.8616   -0.0834 C   0  0  0  0  0
   14.0051    4.2252   -1.1020 C   0  0  0  0  0
   15.4887    4.5455   -0.8400 C   0  0  0  0  0
   15.7121    6.0343   -0.5193 C   0  0  0  0  0
   14.6608    6.6611    0.3923 C   0  0  0  0  0
   16.1316    3.5778    0.1451 C   0  0  0  0  0
   15.8096    3.5370    1.5082 C   0  0  0  0  0
   16.3841    2.5859    2.3562 C   0  0  0  0  0
   17.3043    1.6689    1.8596 C   0  0  0  0  0
   17.6539    1.7044    0.5140 C   0  0  0  0  0
   17.0709    2.6478   -0.3352 C   0  0  0  0  0
    5.9990    0.2837    3.7288 H   0  0  0  0  0
    6.6746    0.6001    2.1184 H   0  0  0  0  0
    5.0100    0.0237    2.2791 H   0  0  0  0  0
    6.0396    2.7333    3.2885 H   0  0  0  0  0
    4.3698    2.1524    3.4286 H   0  0  0  0  0
    4.0367    2.4233    1.1292 H   0  0  0  0  0
    4.3922    3.4438   -0.7626 H   0  0  0  0  0
   11.4280    5.7192   -2.1318 H   0  0  0  0  0
    5.4331    6.9068    0.1012 H   0  0  0  0  0
   10.9766    9.1358    0.9478 H   0  0  0  0  0
   10.3143    8.0661    2.9881 H   0  0  0  0  0
    8.6251    8.3248    2.5642 H   0  0  0  0  0
    7.5947   10.4456    2.9987 H   0  0  0  0  0
    7.7476   12.7575    3.8578 H   0  0  0  0  0
    9.9633   13.7842    4.2950 H   0  0  0  0  0
   12.0346   12.4832    3.8818 H   0  0  0  0  0
   11.8995   10.1641    3.0417 H   0  0  0  0  0
   12.0334    4.6094   -0.3167 H   0  0  0  0  0
   13.2236    4.4568    0.9200 H   0  0  0  0  0
   13.8385    3.1422   -1.1466 H   0  0  0  0  0
   13.7463    4.6221   -2.0935 H   0  0  0  0  0
   16.0033    4.3801   -1.7982 H   0  0  0  0  0
   16.7137    6.2042   -0.1063 H   0  0  0  0  0
   15.6749    6.5822   -1.4713 H   0  0  0  0  0
   14.7858    6.3374    1.4305 H   0  0  0  0  0
   14.8046    7.7467    0.3911 H   0  0  0  0  0
   15.1010    4.2297    1.9460 H   0  0  0  0  0
   16.1064    2.5607    3.4072 H   0  0  0  0  0
   17.7475    0.9287    2.5199 H   0  0  0  0  0
   18.3758    0.9934    0.1209 H   0  0  0  0  0
   17.3564    2.6438   -1.3857 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  2 44  1  0  0  0
  2 45  1  0  0  0
  3  4  1  0  0  0
  3 46  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 47  1  0  0  0
  7 10  1  0  0  0
  7  9  2  0  0  0
  7  8  2  0  0  0
 10 11  2  0  0  0
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 21 22  2  0  0  0
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 34 66  1  0  0  0
 35 36  2  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 67  1  0  0  0
 37 38  2  0  0  0
 37 68  1  0  0  0
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 40 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3730497

>  <PubChem CID>
90313000

>  <Formula>
C28H31N7O4S

>  <Molecular Weight>
561.661000

>  <IUPAC Name>
1-[7-(benzylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCNC(=O)NS(=O)(=O)C1=C2N=CC(=C(N2N=C1)NCC3=CC=CC=C3)C(=O)N4CCC(CC4)C5=CC=CC=C5

>  <Isomeric SMILES>
CCNC(=O)NS(=O)(=O)C1=C2N=CC(=C(N2N=C1)NCC3=CC=CC=C3)C(=O)N4CCC(CC4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C28H31N7O4S/c1-2-29-28(37)33-40(38,39)24-19-32-35-25(30-17-20-9-5-3-6-10-20)23(18-31-26(24)35)27(36)34-15-13-22(14-16-34)21-11-7-4-8-12-21/h3-12,18-19,22,30H,2,13-17H2,1H3,(H2,29,33,37)

>  <InChI Key>
LGXJECHIXLGTBT-UHFFFAOYSA-N

