
 CHEMBL1098185

 56 60  0  0  0  0  0  0  0  0999 V2000
   -2.9749    0.4201    1.1116 C   0  0  0  0  0
   -3.1013   -0.7497    2.0805 C   0  0  0  0  0
   -2.4931   -2.0305    1.5075 C   0  0  0  0  0
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   -0.9215   -0.6302    0.0919 C   0  0  0  0  0
   -1.5274    0.6389    0.6886 C   0  0  0  0  0
   -0.1024   -1.7002    2.1263 N   0  0  0  0  0
    0.3487   -2.8795    2.7651 C   0  0  0  0  0
   -0.1593   -4.0641    2.3345 N   0  0  0  0  0
    0.3393   -5.1422    2.9768 C   0  0  0  0  0
    0.0069   -6.4148    2.7457 N   0  0  0  0  0
    0.7711   -7.0979    3.6155 N   0  0  0  0  0
    1.5523   -6.3171    4.4344 C   0  0  0  0  0
    1.3220   -5.0282    4.0097 C   0  0  0  0  0
    1.9130   -3.8501    4.4705 C   0  0  0  0  0
    1.3563   -2.7325    3.7916 C   0  0  0  0  0
    1.9286   -1.3449    4.0697 C   0  0  0  0  0
    2.7912   -1.2327    5.2705 N   0  0  0  0  0
    3.7310   -2.3611    5.3261 C   0  0  0  0  0
    2.9774   -3.6799    5.5057 C   0  0  0  0  0
    3.5497    0.0348    5.2512 C   0  0  0  0  0
    2.6844    1.2761    5.2513 C   0  0  0  0  0
    2.7524    2.1898    4.1881 C   0  0  0  0  0
    1.9583    3.3359    4.1869 C   0  0  0  0  0
    1.0884    3.5831    5.2472 C   0  0  0  0  0
    1.0109    2.6848    6.3110 C   0  0  0  0  0
    1.8075    1.5363    6.3125 C   0  0  0  0  0
    2.3194   -6.8758    5.3984 N   0  0  0  0  0
   -3.5900    0.2275    0.2238 H   0  0  0  0  0
   -3.3657    1.3311    1.5784 H   0  0  0  0  0
   -4.1596   -0.9203    2.3095 H   0  0  0  0  0
   -2.6127   -0.4957    3.0284 H   0  0  0  0  0
   -2.5600   -2.8228    2.2615 H   0  0  0  0  0
   -3.1120   -2.3557    0.6609 H   0  0  0  0  0
   -0.7668   -2.7268    0.4024 H   0  0  0  0  0
    0.1322   -0.4473   -0.1528 H   0  0  0  0  0
   -1.4314   -0.8479   -0.8556 H   0  0  0  0  0
   -0.9361    0.9651    1.5527 H   0  0  0  0  0
   -1.4799    1.4476   -0.0498 H   0  0  0  0  0
   -0.4433   -1.0470    2.8256 H   0  0  0  0  0
    0.7073   -8.1068    3.6127 H   0  0  0  0  0
    2.4848   -1.0403    3.1733 H   0  0  0  0  0
    1.0877   -0.6580    4.2157 H   0  0  0  0  0
    4.4142   -2.2459    6.1765 H   0  0  0  0  0
    4.3479   -2.3996    4.4173 H   0  0  0  0  0
    2.5122   -3.7160    6.4982 H   0  0  0  0  0
    3.7053   -4.4949    5.4418 H   0  0  0  0  0
    4.2323    0.0577    4.3910 H   0  0  0  0  0
    4.1848    0.0939    6.1450 H   0  0  0  0  0
    3.4232    2.0121    3.3515 H   0  0  0  0  0
    2.0166    4.0384    3.3581 H   0  0  0  0  0
    0.4679    4.4769    5.2467 H   0  0  0  0  0
    0.3328    2.8742    7.1355 H   0  0  0  0  0
    1.7361    0.8357    7.1420 H   0  0  0  0  0
    2.1958   -7.8424    5.6907 H   0  0  0  0  0
    2.6837   -6.2955    6.1502 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8 16  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
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 14 15  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
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 18 19  1  0  0  0
 18 21  1  0  0  0
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 28 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1098185

>  <PubChem CID>
25249151

>  <Formula>
C22H28N6

>  <Molecular Weight>
376.508000

>  <IUPAC Name>
7-benzyl-5-N-cyclohexyl-2,6,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine-1,5-diamine

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CCC(CC1)NC2=NC3=NNC(=C3C4=C2CN(CC4)CC5=CC=CC=C5)N

>  <Isomeric SMILES>
C1CCC(CC1)NC2=NC3=NNC(=C3C4=C2CN(CC4)CC5=CC=CC=C5)N

>  <InChI Std. ID>
InChI=1S/C22H28N6/c23-20-19-17-11-12-28(13-15-7-3-1-4-8-15)14-18(17)21(25-22(19)27-26-20)24-16-9-5-2-6-10-16/h1,3-4,7-8,16H,2,5-6,9-14H2,(H4,23,24,25,26,27)

>  <InChI Key>
ANCYCLDLQNJWMK-UHFFFAOYSA-N

