
 CHEMBL1095529

 68 72  0  0  0  0  0  0  0  0999 V2000
    4.1371   -0.3584   -3.1374 C   0  0  0  0  0
    3.2332    0.0324   -1.9501 C   0  0  0  0  0
    1.7835    0.1237   -2.4548 C   0  0  0  0  0
    3.3065   -1.0695   -0.8764 C   0  0  0  0  0
    3.6465    1.4109   -1.3668 C   0  0  0  0  0
    5.0508    1.4210   -1.0135 N   0  0  0  0  0
    5.7555    2.5593   -0.8420 C   0  0  0  0  0
    5.2542    3.7963   -0.8354 N   0  0  0  0  0
    6.3381    4.5721   -0.6218 N   0  0  0  0  0
    7.5098    3.8814   -0.5312 C   0  0  0  0  0
    8.7308    4.4142   -0.3799 N   0  0  0  0  0
    9.7361    3.5065   -0.3442 C   0  0  0  0  0
    9.5237    2.1068   -0.4128 C   0  0  0  0  0
   10.6895    1.1336   -0.3607 C   0  0  0  0  0
   10.2835   -0.2729   -0.1229 N   0  0  0  0  0
    9.2846   -0.6482   -1.1240 C   0  0  0  0  0
    7.9966    0.1305   -0.8573 C   0  0  0  0  0
    8.2165    1.6059   -0.6409 C   0  0  0  0  0
    7.1719    2.5504   -0.6654 C   0  0  0  0  0
   11.4358   -1.1828   -0.1554 C   0  0  0  0  0
   12.3228   -1.0461    1.0645 C   0  0  0  0  0
   11.9526   -1.6339    2.2825 C   0  0  0  0  0
   12.7571   -1.4876    3.4135 C   0  0  0  0  0
   13.9324   -0.7405    3.3414 C   0  0  0  0  0
   14.3058   -0.1430    2.1387 C   0  0  0  0  0
   13.5092   -0.2968    1.0051 C   0  0  0  0  0
   11.0690    3.9974   -0.3498 N   0  0  0  0  0
   11.6074    4.1154    1.0160 C   0  0  0  0  0
   13.1055    4.4238    0.9086 C   0  0  0  0  0
   13.3448    5.7066    0.1116 C   0  0  0  0  0
   12.6371    5.6534   -1.2431 C   0  0  0  0  0
   11.1649    5.2737   -1.0861 C   0  0  0  0  0
    5.1747   -0.5226   -2.8246 H   0  0  0  0  0
    4.1400    0.4242   -3.9055 H   0  0  0  0  0
    3.7934   -1.2873   -3.6085 H   0  0  0  0  0
    1.6862    0.8788   -3.2435 H   0  0  0  0  0
    1.1000    0.3958   -1.6430 H   0  0  0  0  0
    1.4466   -0.8326   -2.8690 H   0  0  0  0  0
    4.3302   -1.2372   -0.5243 H   0  0  0  0  0
    2.9421   -2.0269   -1.2681 H   0  0  0  0  0
    2.6920   -0.8116   -0.0061 H   0  0  0  0  0
    3.0413    1.6426   -0.4804 H   0  0  0  0  0
    3.4430    2.1892   -2.1156 H   0  0  0  0  0
    5.4162    0.5617   -0.6275 H   0  0  0  0  0
    6.2226    5.5745   -0.5669 H   0  0  0  0  0
   11.2534    1.2203   -1.2986 H   0  0  0  0  0
   11.3416    1.4268    0.4635 H   0  0  0  0  0
    9.0477   -1.7172   -1.0671 H   0  0  0  0  0
    9.6516   -0.4537   -2.1416 H   0  0  0  0  0
    7.4998   -0.2760    0.0335 H   0  0  0  0  0
    7.3305   -0.0182   -1.7137 H   0  0  0  0  0
   12.0230   -1.0583   -1.0764 H   0  0  0  0  0
   11.0854   -2.2256   -0.1690 H   0  0  0  0  0
   11.0267   -2.2012    2.3536 H   0  0  0  0  0
   12.4623   -1.9495    4.3522 H   0  0  0  0  0
   14.5531   -0.6202    4.2245 H   0  0  0  0  0
   15.2160    0.4462    2.0854 H   0  0  0  0  0
   13.8062    0.1821    0.0767 H   0  0  0  0  0
   11.4818    3.1935    1.5917 H   0  0  0  0  0
   11.0963    4.9145    1.5706 H   0  0  0  0  0
   13.5414    4.5209    1.9070 H   0  0  0  0  0
   13.6153    3.5908    0.4097 H   0  0  0  0  0
   12.9709    6.5644    0.6827 H   0  0  0  0  0
   14.4187    5.8617   -0.0371 H   0  0  0  0  0
   12.7186    6.6263   -1.7430 H   0  0  0  0  0
   13.1387    4.9169   -1.8850 H   0  0  0  0  0
   10.6401    6.0814   -0.5582 H   0  0  0  0  0
   10.7237    5.1761   -2.0869 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  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4 39  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 44  1  0  0  0
  7  8  2  0  0  0
  7 19  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
 10 11  2  0  0  0
 10 19  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 27  1  0  0  0
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 15 16  1  0  0  0
 15 20  1  0  0  0
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 16 48  1  0  0  0
 16 49  1  0  0  0
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 18 19  2  0  0  0
 20 21  1  0  0  0
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 20 53  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
 23 55  1  0  0  0
 24 25  1  0  0  0
 24 56  1  0  0  0
 25 26  2  0  0  0
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 27 32  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 28 60  1  0  0  0
 29 30  1  0  0  0
 29 61  1  0  0  0
 29 62  1  0  0  0
 30 31  1  0  0  0
 30 63  1  0  0  0
 30 64  1  0  0  0
 31 32  1  0  0  0
 31 65  1  0  0  0
 31 66  1  0  0  0
 32 67  1  0  0  0
 32 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1095529

>  <PubChem CID>
46888067

>  <Formula>
C26H36N6

>  <Molecular Weight>
432.616000

>  <IUPAC Name>
7-benzyl-N-(2,2-dimethylpropyl)-5-piperidin-1-yl-3,6,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridin-1-amine

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C)CNC1=NNC2=NC(=C3CN(CCC3=C21)CC4=CC=CC=C4)N5CCCCC5

>  <Isomeric SMILES>
CC(C)(C)CNC1=NNC2=NC(=C3CN(CCC3=C21)CC4=CC=CC=C4)N5CCCCC5

>  <InChI Std. ID>
InChI=1S/C26H36N6/c1-26(2,3)18-27-23-22-20-12-15-31(16-19-10-6-4-7-11-19)17-21(20)25(28-24(22)30-29-23)32-13-8-5-9-14-32/h4,6-7,10-11H,5,8-9,12-18H2,1-3H3,(H2,27,28,29,30)

>  <InChI Key>
DIAOPXQJRVGNLK-UHFFFAOYSA-N

