
 CHEMBL1762703

 67 70  0  0  0  0  0  0  0  0999 V2000
    3.4804    1.9805    2.7427 C   0  0  0  0  0
    4.5334    1.2615    1.9154 C   0  0  0  0  0
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    6.2806    3.2613    0.0730 N   0  0  0  0  0
    7.1412    3.0798   -1.1218 C   0  0  0  0  0
    7.3087    4.3194   -2.0413 C   0  0  0  0  0
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   13.7571    7.9450   -8.3323 C   0  0  0  0  0
   12.6151    7.3983   -7.7420 C   0  0  0  0  0
   15.9710    9.4891   -8.3322 Cl  0  0  0  0  0
    3.9159    2.3107    3.6916 H   0  0  0  0  0
    2.6435    1.3218    2.9813 H   0  0  0  0  0
    3.0775    2.8568    2.2291 H   0  0  0  0  0
    4.8107    0.3206    2.4048 H   0  0  0  0  0
    5.4431    1.8629    1.9077 H   0  0  0  0  0
    3.8857   -1.0633    0.9890 H   0  0  0  0  0
    3.8363   -0.6898   -0.7140 H   0  0  0  0  0
    1.7727    0.2763   -1.7811 H   0  0  0  0  0
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   -0.6816   -0.7223    2.3333 H   0  0  0  0  0
    1.7990   -0.8523    2.3876 H   0  0  0  0  0
    4.2461    3.6706    0.5543 H   0  0  0  0  0
    4.6233    3.8874   -1.1370 H   0  0  0  0  0
    6.8014    2.2250   -1.7181 H   0  0  0  0  0
    8.1377    2.7988   -0.7550 H   0  0  0  0  0
    8.0893    4.0785   -2.7741 H   0  0  0  0  0
    6.3752    4.5104   -2.5855 H   0  0  0  0  0
    7.1049    6.5844    0.5120 H   0  0  0  0  0
    5.7736    6.0358   -0.5124 H   0  0  0  0  0
    7.6513    4.3346    1.2259 H   0  0  0  0  0
    5.9868    4.7020    1.6028 H   0  0  0  0  0
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    9.9238    9.0213   -5.8311 H   0  0  0  0  0
    9.5939    7.9415   -7.1636 H   0  0  0  0  0
   10.9047    6.1068   -6.1226 H   0  0  0  0  0
   11.2062    7.0648   -4.6956 H   0  0  0  0  0
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   14.8574    9.8423   -5.7284 H   0  0  0  0  0
   14.0133    7.6837   -9.3554 H   0  0  0  0  0
   11.9955    6.7145   -8.3184 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
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  2 40  1  0  0  0
  3 11  1  0  0  0
  3  4  1  0  0  0
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 34 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1762703

>  <PubChem CID>
54584945

>  <Formula>
C26H32ClN7O

>  <Molecular Weight>
494.040000

>  <IUPAC Name>
2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-ethyl-N-(pyridin-4-ylmethyl)acetamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCN(CC1=CC=NC=C1)C(=O)CN2CCN(CC2)C3=NC(=NC=C3)NCCC4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
CCN(CC1=CC=NC=C1)C(=O)CN2CCN(CC2)C3=NC(=NC=C3)NCCC4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C26H32ClN7O/c1-2-33(19-22-7-11-28-12-8-22)25(35)20-32-15-17-34(18-16-32)24-10-14-30-26(31-24)29-13-9-21-3-5-23(27)6-4-21/h3-8,10-12,14H,2,9,13,15-20H2,1H3,(H,29,30,31)

>  <InChI Key>
NMSVKLQQOOWLRV-UHFFFAOYSA-N

