
 CHEMBL198077

 57 59  0  0  0  0  0  0  0  0999 V2000
   -1.7427    1.5925   -6.6747 C   0  0  0  0  0
   -0.4318    1.0154   -6.9553 N   0  0  0  0  0
    0.0899    1.4066   -8.2693 C   0  0  0  0  0
    0.5482    2.8649   -8.3406 C   0  0  0  0  0
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    1.0399    2.7542   -5.8604 C   0  0  0  0  0
    0.5540    1.2965   -5.8974 C   0  0  0  0  0
    2.1597    2.8978   -4.8351 C   0  0  0  0  0
    2.9363    1.9894   -4.5607 O   0  0  0  0  0
    2.2644    4.1612   -4.2868 N   0  0  0  0  0
    3.3508    4.4906   -3.3833 C   0  0  0  0  0
    3.0461    5.6814   -2.4808 C   0  0  0  0  0
    2.9948    7.0005   -3.2529 C   0  0  0  0  0
    2.8371    8.1346   -2.3587 N   0  0  0  0  0
    1.5369    8.4881   -2.0317 C   0  0  0  0  0
    0.5893    7.5511   -1.8905 N   0  0  0  0  0
   -0.6324    7.9635   -1.5070 C   0  0  0  0  0
   -0.9481    9.2772   -1.2899 C   0  0  0  0  0
    0.0803   10.1600   -1.4980 C   0  0  0  0  0
    1.3204    9.7972   -1.8700 N   0  0  0  0  0
   -0.2193   11.4943   -1.3043 O   0  0  0  0  0
    0.8707   12.3640   -1.6053 C   0  0  0  0  0
    0.4108   13.7797   -1.3431 C   0  0  0  0  0
    0.5668   14.4094   -0.0972 C   0  0  0  0  0
    0.1112   15.7156    0.1042 C   0  0  0  0  0
   -0.5179   16.3965   -0.9337 C   0  0  0  0  0
   -0.7014   15.7847   -2.1703 C   0  0  0  0  0
   -0.2430   14.4816   -2.3729 C   0  0  0  0  0
   -1.0795   18.0036   -0.6852 Cl  0  0  0  0  0
    1.3147   13.6149    1.2424 Cl  0  0  0  0  0
   -2.1281    1.2200   -5.7193 H   0  0  0  0  0
   -2.4642    1.2870   -7.4406 H   0  0  0  0  0
   -1.7364    2.6862   -6.6335 H   0  0  0  0  0
   -0.6584    1.2121   -9.0474 H   0  0  0  0  0
    0.9394    0.7545   -8.5116 H   0  0  0  0  0
    1.0090    3.0534   -9.3175 H   0  0  0  0  0
   -0.3164    3.5351   -8.2695 H   0  0  0  0  0
    2.5036    2.7070   -7.4570 H   0  0  0  0  0
    1.7509    4.2771   -7.2368 H   0  0  0  0  0
    0.2084    3.3998   -5.5518 H   0  0  0  0  0
    1.4051    0.6189   -6.0487 H   0  0  0  0  0
    0.1408    1.0165   -4.9189 H   0  0  0  0  0
    1.6641    4.8940   -4.6393 H   0  0  0  0  0
    4.2423    4.6763   -3.9924 H   0  0  0  0  0
    3.5598    3.6144   -2.7589 H   0  0  0  0  0
    3.8306    5.7493   -1.7161 H   0  0  0  0  0
    2.1070    5.5002   -1.9469 H   0  0  0  0  0
    2.2162    6.9913   -4.0252 H   0  0  0  0  0
    3.9475    7.1289   -3.7813 H   0  0  0  0  0
    3.2926    8.9903   -2.6565 H   0  0  0  0  0
   -1.3681    7.1764   -1.3726 H   0  0  0  0  0
   -1.9322    9.5969   -0.9807 H   0  0  0  0  0
    1.1497   12.2707   -2.6639 H   0  0  0  0  0
    1.7566   12.1265   -1.0048 H   0  0  0  0  0
    0.2426   16.1975    1.0694 H   0  0  0  0  0
   -1.2026   16.3130   -2.9776 H   0  0  0  0  0
   -0.4033   14.0097   -3.3411 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6 40  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
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 12 13  1  0  0  0
 12 46  1  0  0  0
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 13 14  1  0  0  0
 13 48  1  0  0  0
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 15 16  2  0  0  0
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 23 24  2  0  0  0
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 28 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL198077

>  <PubChem CID>
44406293

>  <Formula>
C21H27Cl2N5O2

>  <Molecular Weight>
452.380000

>  <IUPAC Name>
N-[3-[[4-[(2,4-dichlorophenyl)methoxy]pyrimidin-2-yl]amino]propyl]-1-methylpiperidine-3-carboxamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1CCCC(C1)C(=O)NCCCNC2=NC=CC(=N2)OCC3=C(C=C(C=C3)Cl)Cl

>  <Isomeric SMILES>
CN1CCCC(C1)C(=O)NCCCNC2=NC=CC(=N2)OCC3=C(C=C(C=C3)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C21H27Cl2N5O2/c1-28-11-2-4-15(13-28)20(29)24-8-3-9-25-21-26-10-7-19(27-21)30-14-16-5-6-17(22)12-18(16)23/h5-7,10,12,15H,2-4,8-9,11,13-14H2,1H3,(H,24,29)(H,25,26,27)

>  <InChI Key>
AZHLRQZEGDQSJG-UHFFFAOYSA-N

