
 CHEMBL2381793

 63 66  0  0  0  0  0  0  0  0999 V2000
    1.9986    1.2807   -4.0099 C   0  0  0  0  0
    3.4811    1.4047   -3.6964 C   0  0  0  0  0
    3.7154    1.7331   -2.2225 C   0  0  0  0  0
    5.2070    1.8610   -1.9092 C   0  0  0  0  0
    5.4334    2.1713   -0.4279 C   0  0  0  0  0
    6.8700    2.2908   -0.1292 N   0  0  0  0  0
    7.5314    3.5146   -0.1739 C   0  0  0  0  0
    8.8347    3.7025    0.1109 C   0  0  0  0  0
    9.6356    2.5187    0.5212 C   0  0  0  0  0
   10.8212    2.5640    0.8414 O   0  0  0  0  0
    8.9253    1.3069    0.4992 N   0  0  0  0  0
    7.5918    1.1703    0.1691 C   0  0  0  0  0
    7.3291   -0.1767    0.2068 C   0  0  0  0  0
    8.5451   -0.8022    0.6004 C   0  0  0  0  0
    9.5112    0.1154    0.7808 N   0  0  0  0  0
    8.8392   -2.2355    0.7411 C   0  0  0  0  0
   10.1213   -2.6834    0.3612 C   0  0  0  0  0
   10.4724   -4.0338    0.4272 C   0  0  0  0  0
    9.5470   -4.9681    0.8756 C   0  0  0  0  0
    8.2785   -4.5477    1.2725 C   0  0  0  0  0
    7.9233   -3.1905    1.2160 C   0  0  0  0  0
    6.3449   -2.7949    1.8078 Cl  0  0  0  0  0
    9.3981    5.0747   -0.0306 C   0  0  0  0  0
    8.7060    6.0152   -0.4089 O   0  0  0  0  0
   10.7311    5.1982    0.2716 N   0  0  0  0  0
   11.4570    6.4638    0.1782 C   0  0  0  0  0
   11.1788    7.3173    1.4218 C   0  0  0  0  0
   11.8936    8.6689    1.4554 C   0  0  0  0  0
   13.3742    8.5472    1.8000 C   0  0  0  0  0
   14.3036    8.2349    0.6307 C   0  0  0  0  0
   13.7395    7.3892   -0.5052 C   0  0  0  0  0
   12.9443    6.1665   -0.0600 C   0  0  0  0  0
    1.8534    1.0463   -5.0691 H   0  0  0  0  0
    1.4723    2.2159   -3.7936 H   0  0  0  0  0
    1.5379    0.4824   -3.4192 H   0  0  0  0  0
    3.9181    2.1877   -4.3267 H   0  0  0  0  0
    3.9824    0.4640   -3.9524 H   0  0  0  0  0
    3.2749    0.9465   -1.5975 H   0  0  0  0  0
    3.2053    2.6705   -1.9688 H   0  0  0  0  0
    5.6480    2.6542   -2.5255 H   0  0  0  0  0
    5.7191    0.9302   -2.1811 H   0  0  0  0  0
    4.9738    1.3971    0.1999 H   0  0  0  0  0
    4.9230    3.1069   -0.1654 H   0  0  0  0  0
    6.8968    4.3452   -0.4802 H   0  0  0  0  0
    6.3930   -0.6528   -0.0427 H   0  0  0  0  0
   10.8639   -1.9690    0.0054 H   0  0  0  0  0
   11.4691   -4.3493    0.1287 H   0  0  0  0  0
    9.8146   -6.0206    0.9279 H   0  0  0  0  0
    7.5671   -5.2855    1.6377 H   0  0  0  0  0
   11.2282    4.3863    0.6410 H   0  0  0  0  0
   11.0582    6.9926   -0.6972 H   0  0  0  0  0
   11.4220    6.7467    2.3280 H   0  0  0  0  0
   10.0992    7.5097    1.4784 H   0  0  0  0  0
   11.7444    9.2193    0.5194 H   0  0  0  0  0
   11.4189    9.2675    2.2437 H   0  0  0  0  0
   13.7096    9.4928    2.2450 H   0  0  0  0  0
   13.5091    7.7910    2.5829 H   0  0  0  0  0
   14.6585    9.1796    0.1989 H   0  0  0  0  0
   15.1989    7.7427    1.0322 H   0  0  0  0  0
   13.1306    8.0155   -1.1686 H   0  0  0  0  0
   14.5877    7.0509   -1.1144 H   0  0  0  0  0
   13.0145    5.4205   -0.8639 H   0  0  0  0  0
   13.3988    5.7001    0.8229 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  7  8  2  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
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 14 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
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 19 20  1  0  0  0
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 20 21  2  0  0  0
 20 49  1  0  0  0
 21 22  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 26 32  1  0  0  0
 26 27  1  0  0  0
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 27 28  1  0  0  0
 27 52  1  0  0  0
 27 53  1  0  0  0
 28 29  1  0  0  0
 28 54  1  0  0  0
 28 55  1  0  0  0
 29 30  1  0  0  0
 29 56  1  0  0  0
 29 57  1  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
 31 32  1  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
 32 62  1  0  0  0
 32 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2381793

>  <PubChem CID>
71681041

>  <Formula>
C25H31ClN4O2

>  <Molecular Weight>
454.999000

>  <IUPAC Name>
2-(2-chlorophenyl)-N-cycloheptyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCN1C=C(C(=O)N2C1=CC(=N2)C3=CC=CC=C3Cl)C(=O)NC4CCCCCC4

>  <Isomeric SMILES>
CCCCCN1C=C(C(=O)N2C1=CC(=N2)C3=CC=CC=C3Cl)C(=O)NC4CCCCCC4

>  <InChI Std. ID>
InChI=1S/C25H31ClN4O2/c1-2-3-10-15-29-17-20(24(31)27-18-11-6-4-5-7-12-18)25(32)30-23(29)16-22(28-30)19-13-8-9-14-21(19)26/h8-9,13-14,16-18H,2-7,10-12,15H2,1H3,(H,27,31)

>  <InChI Key>
BEVZFANGLKCLRI-UHFFFAOYSA-N

