
 CHEMBL3361420

 63 65  0  0  0  0  0  0  0  0999 V2000
    1.1010    2.5266    1.5802 C   0  0  0  0  0
    1.9381    3.4904    2.2070 O   0  0  0  0  0
    3.2691    3.4533    1.8945 C   0  0  0  0  0
    4.0388    4.4448    2.4900 C   0  0  0  0  0
    5.4057    4.5068    2.2374 C   0  0  0  0  0
    6.0136    3.5738    1.3864 C   0  0  0  0  0
    5.2812    2.5577    0.7813 C   0  0  0  0  0
    3.8958    2.5203    1.0616 C   0  0  0  0  0
    5.7868    1.5303    0.0190 N   0  0  0  0  0
    7.1338    1.0580   -0.3738 C   0  0  0  0  0
    8.2775    1.3093    0.6235 C   0  0  0  0  0
    8.1295    0.5106    1.9163 C   0  0  0  0  0
    8.0483   -0.9406    1.6950 N   0  0  0  0  0
    6.9257   -1.2295    0.7922 C   0  0  0  0  0
    7.0004   -0.4876   -0.5489 C   0  0  0  0  0
    9.3015   -1.5562    1.2251 C   0  0  0  0  0
   10.4655   -1.4084    2.1817 C   0  0  0  0  0
   10.5040   -2.1415    3.3755 C   0  0  0  0  0
   11.5827   -2.0108    4.2519 C   0  0  0  0  0
   12.6275   -1.1389    3.9498 C   0  0  0  0  0
   12.5964   -0.3969    2.7709 C   0  0  0  0  0
   11.5225   -0.5320    1.8897 C   0  0  0  0  0
    7.4943    1.6415   -1.7733 C   0  0  0  0  0
    7.8405    3.0542   -1.7688 N   0  0  0  0  0
    8.9575    3.6353   -2.3093 C   0  0  0  0  0
    9.0316    4.8642   -2.3716 O   0  0  0  0  0
   10.1206    2.7497   -2.7508 C   0  0  0  0  0
    9.7595    1.9457   -3.9214 N   0  0  0  0  0
    9.9453    2.4182   -5.0945 C   0  0  0  0  0
   10.4184    3.6130   -5.5020 N   0  0  0  0  0
    9.6251    1.6673   -6.1701 N   0  0  0  0  0
    0.0737    2.7088    1.9109 H   0  0  0  0  0
    1.3725    1.5107    1.8854 H   0  0  0  0  0
    1.1227    2.6319    0.4904 H   0  0  0  0  0
    3.5737    5.1701    3.1526 H   0  0  0  0  0
    6.0055    5.2842    2.7035 H   0  0  0  0  0
    7.0715    3.7006    1.2098 H   0  0  0  0  0
    3.3113    1.7195    0.6196 H   0  0  0  0  0
    5.0651    1.1306   -0.5773 H   0  0  0  0  0
    8.4147    2.3631    0.8602 H   0  0  0  0  0
    9.2263    1.0288    0.1470 H   0  0  0  0  0
    8.9527    0.7565    2.5967 H   0  0  0  0  0
    7.2270    0.8350    2.4497 H   0  0  0  0  0
    6.8600   -2.3091    0.6089 H   0  0  0  0  0
    5.9887   -0.9681    1.3009 H   0  0  0  0  0
    7.8506   -0.8768   -1.1231 H   0  0  0  0  0
    6.1071   -0.7328   -1.1389 H   0  0  0  0  0
    9.6001   -1.1839    0.2381 H   0  0  0  0  0
    9.1407   -2.6346    1.0901 H   0  0  0  0  0
    9.6865   -2.8142    3.6256 H   0  0  0  0  0
   11.6046   -2.5864    5.1730 H   0  0  0  0  0
   13.4641   -1.0348    4.6352 H   0  0  0  0  0
   13.4069    0.2889    2.5386 H   0  0  0  0  0
   11.5122    0.0562    0.9752 H   0  0  0  0  0
    6.6423    1.5407   -2.4568 H   0  0  0  0  0
    8.3109    1.0572   -2.1987 H   0  0  0  0  0
    7.1134    3.7084   -1.5022 H   0  0  0  0  0
   10.3838    2.0807   -1.9244 H   0  0  0  0  0
   11.0081    3.3699   -2.9183 H   0  0  0  0  0
   10.8116    4.2122   -4.7869 H   0  0  0  0  0
   11.0292    3.5466   -6.3084 H   0  0  0  0  0
    9.0943    0.8501   -5.8877 H   0  0  0  0  0
    9.1288    2.1963   -6.8772 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 10 23  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  1  0  0  0
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 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
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 19 20  2  0  0  0
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 20 21  1  0  0  0
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 21 22  2  0  0  0
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 22 54  1  0  0  0
 23 24  1  0  0  0
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 23 56  1  0  0  0
 24 25  1  0  0  0
 24 57  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 27 59  1  0  0  0
 28 29  2  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
 30 60  1  0  0  0
 30 61  1  0  0  0
 31 62  1  0  0  0
 31 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3361420

>  <PubChem CID>
118724981

>  <Formula>
C23H32N6O2

>  <Molecular Weight>
424.549000

>  <IUPAC Name>
N-[[1-benzyl-4-(3-methoxyanilino)piperidin-4-yl]methyl]-2-(diaminomethylideneamino)acetamide

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=CC(=C1)NC2(CCN(CC2)CC3=CC=CC=C3)CNC(=O)CN=C(N)N

>  <Isomeric SMILES>
COC1=CC=CC(=C1)NC2(CCN(CC2)CC3=CC=CC=C3)CNC(=O)CN=C(N)N

>  <InChI Std. ID>
InChI=1S/C23H32N6O2/c1-31-20-9-5-8-19(14-20)28-23(17-27-21(30)15-26-22(24)25)10-12-29(13-11-23)16-18-6-3-2-4-7-18/h2-9,14,28H,10-13,15-17H2,1H3,(H,27,30)(H4,24,25,26)

>  <InChI Key>
BODWLLWAGNGKQB-UHFFFAOYSA-N

