
 CHEMBL2316277

 63 66  0  0  0  0  0  0  0  0999 V2000
    0.5452    2.8677    0.7449 C   0  0  0  0  0
    2.0464    2.6355    0.8195 C   0  0  0  0  0
    2.7554    3.7712    1.5607 C   0  0  0  0  0
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    5.0120    3.6535    0.3765 C   0  0  0  0  0
    6.4534    3.4212    0.5614 N   0  0  0  0  0
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    8.2243    1.7361    0.4004 C   0  0  0  0  0
    9.2638    2.8018    0.2410 C   0  0  0  0  0
   10.4504    2.5168    0.1051 O   0  0  0  0  0
    8.7470    4.1599    0.2560 C   0  0  0  0  0
    7.3960    4.4100    0.4336 C   0  0  0  0  0
    7.2803    5.7729    0.5064 N   0  0  0  0  0
    8.4443    6.4080    0.2689 N   0  0  0  0  0
    9.3640    5.4375    0.1257 C   0  0  0  0  0
   10.7657    5.8114   -0.1005 C   0  0  0  0  0
   11.6154    5.0609   -0.9234 C   0  0  0  0  0
   12.9506    5.4395   -1.1104 C   0  0  0  0  0
   13.4403    6.5891   -0.4975 C   0  0  0  0  0
   12.6056    7.3682    0.2977 C   0  0  0  0  0
   11.2766    6.9794    0.4941 C   0  0  0  0  0
   15.0795    7.0548   -0.7321 Cl  0  0  0  0  0
    6.1577    6.5914    0.8937 C   0  0  0  0  0
    8.5194    0.2720    0.3561 C   0  0  0  0  0
    7.6581   -0.5660    0.6048 O   0  0  0  0  0
    9.8022   -0.0532    0.0034 N   0  0  0  0  0
   10.2951   -1.4187   -0.1090 C   0  0  0  0  0
   11.5787   -1.5618    0.7188 C   0  0  0  0  0
   12.2068   -2.9408    0.5619 C   0  0  0  0  0
   12.4553   -3.2769   -0.9047 C   0  0  0  0  0
   11.1770   -3.1577   -1.7292 C   0  0  0  0  0
   10.5367   -1.7788   -1.5787 C   0  0  0  0  0
    0.0611    2.0397    0.2172 H   0  0  0  0  0
    0.3188    3.7926    0.2054 H   0  0  0  0  0
    0.1074    2.9354    1.7460 H   0  0  0  0  0
    2.4338    2.5408   -0.2001 H   0  0  0  0  0
    2.2375    1.6842    1.3298 H   0  0  0  0  0
    2.3221    3.8652    2.5641 H   0  0  0  0  0
    2.5745    4.7238    1.0479 H   0  0  0  0  0
    4.4400    2.5571    2.1607 H   0  0  0  0  0
    4.6609    4.2747    2.4158 H   0  0  0  0  0
    4.8066    4.6129   -0.1046 H   0  0  0  0  0
    4.6297    2.9051   -0.3289 H   0  0  0  0  0
    6.1507    1.3584    0.6401 H   0  0  0  0  0
   11.2562    4.1755   -1.4400 H   0  0  0  0  0
   13.5978    4.8312   -1.7373 H   0  0  0  0  0
   12.9757    8.2762    0.7662 H   0  0  0  0  0
   10.6328    7.5994    1.1153 H   0  0  0  0  0
    5.6783    6.1514    1.7680 H   0  0  0  0  0
    5.4711    6.6688    0.0489 H   0  0  0  0  0
    6.5118    7.5916    1.1596 H   0  0  0  0  0
   10.4651    0.7017   -0.1757 H   0  0  0  0  0
    9.5393   -2.1036    0.2967 H   0  0  0  0  0
   11.3582   -1.3740    1.7771 H   0  0  0  0  0
   12.3036   -0.7958    0.4143 H   0  0  0  0  0
   13.1517   -2.9773    1.1150 H   0  0  0  0  0
   11.5462   -3.6959    1.0046 H   0  0  0  0  0
   13.2166   -2.5993   -1.3110 H   0  0  0  0  0
   12.8560   -4.2933   -0.9870 H   0  0  0  0  0
   11.4012   -3.3481   -2.7849 H   0  0  0  0  0
   10.4641   -3.9278   -1.4100 H   0  0  0  0  0
   11.1868   -1.0272   -2.0465 H   0  0  0  0  0
    9.5897   -1.7529   -2.1323 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 24  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 23  1  0  0  0
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 15 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
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 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 47  1  0  0  0
 21 48  1  0  0  0
 23 49  1  0  0  0
 23 50  1  0  0  0
 23 51  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 52  1  0  0  0
 27 32  1  0  0  0
 27 28  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>
CHEMBL2316277

>  <PubChem CID>
71563146

>  <Formula>
C25H31ClN4O2

>  <Molecular Weight>
454.999000

>  <IUPAC Name>
3-(4-chlorophenyl)-N-cyclohexyl-1-methyl-4-oxo-7-pentylpyrazolo[3,4-b]pyridine-5-carboxamide

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCN1C=C(C(=O)C2=C1N(N=C2C3=CC=C(C=C3)Cl)C)C(=O)NC4CCCCC4

>  <Isomeric SMILES>
CCCCCN1C=C(C(=O)C2=C1N(N=C2C3=CC=C(C=C3)Cl)C)C(=O)NC4CCCCC4

>  <InChI Std. ID>
InChI=1S/C25H31ClN4O2/c1-3-4-8-15-30-16-20(24(32)27-19-9-6-5-7-10-19)23(31)21-22(28-29(2)25(21)30)17-11-13-18(26)14-12-17/h11-14,16,19H,3-10,15H2,1-2H3,(H,27,32)

>  <InChI Key>
BWAUZVRXILHVNY-UHFFFAOYSA-N

