
 MLS001072368

 54 57  0  0  0  0  0  0  0  0999 V2000
   11.8940    8.3740   -0.8038 C   0  0  0  0  0
   11.3379    6.9881   -0.9722 C   0  0  0  0  0
   12.1173    5.8395   -0.7579 C   0  0  0  0  0
   11.5331    4.5674   -0.9340 C   0  0  0  0  0
   10.1909    4.3986   -1.3050 C   0  0  0  0  0
    9.4321    5.5571   -1.4793 C   0  0  0  0  0
    9.9938    6.8304   -1.3263 C   0  0  0  0  0
    9.6665    3.1144   -1.3493 N   0  0  0  0  0
    8.2914    2.7971   -1.7418 C   0  0  0  0  0
    8.1721    2.7053   -3.2677 C   0  0  0  0  0
    8.7958    1.4244   -3.8199 C   0  0  0  0  0
    8.2185    0.1921   -3.1344 C   0  0  0  0  0
    8.3780    0.2628   -1.6806 N   0  0  0  0  0
    7.8422    1.4833   -1.0636 C   0  0  0  0  0
    8.3450   -0.8810   -0.8665 C   0  0  0  0  0
    7.9078   -0.8633    0.2845 O   0  0  0  0  0
    8.8436   -2.1852   -1.3745 C   0  0  0  0  0
    8.1597   -3.3467   -0.9998 C   0  0  0  0  0
    8.6158   -4.5930   -1.4223 C   0  0  0  0  0
    9.7568   -4.6846   -2.2251 C   0  0  0  0  0
   10.4665   -3.5321   -2.5984 C   0  0  0  0  0
   10.0116   -2.2854   -2.1371 C   0  0  0  0  0
   11.6520   -3.5745   -3.4656 C   0  0  0  0  0
   12.3252   -2.5243   -3.8990 N   0  0  0  0  0
   13.3276   -3.0067   -4.6984 C   0  0  0  0  0
   13.2724   -4.3750   -4.7673 C   0  0  0  0  0
   12.2116   -4.7249   -3.9788 N   0  0  0  0  0
   13.5745    5.9204   -0.3928 C   0  0  0  0  0
   12.1738    8.5463    0.2409 H   0  0  0  0  0
   11.1584    9.1391   -1.0772 H   0  0  0  0  0
   12.7687    8.5172   -1.4466 H   0  0  0  0  0
   12.1431    3.6829   -0.7598 H   0  0  0  0  0
    8.3813    5.5072   -1.7431 H   0  0  0  0  0
    9.3597    7.7007   -1.4796 H   0  0  0  0  0
   10.3387    2.3654   -1.4902 H   0  0  0  0  0
    7.6145    3.5730   -1.3683 H   0  0  0  0  0
    8.6344    3.5728   -3.7521 H   0  0  0  0  0
    7.1092    2.7220   -3.5396 H   0  0  0  0  0
    8.6137    1.3642   -4.8989 H   0  0  0  0  0
    9.8830    1.4498   -3.6788 H   0  0  0  0  0
    7.1423    0.1125   -3.3357 H   0  0  0  0  0
    8.6712   -0.7048   -3.5571 H   0  0  0  0  0
    6.7484    1.4038   -1.1121 H   0  0  0  0  0
    8.1174    1.5091   -0.0018 H   0  0  0  0  0
    7.2758   -3.2791   -0.3684 H   0  0  0  0  0
    8.0837   -5.4931   -1.1245 H   0  0  0  0  0
   10.0735   -5.6738   -2.5419 H   0  0  0  0  0
   10.5765   -1.3872   -2.3816 H   0  0  0  0  0
   14.0306   -2.3412   -5.1823 H   0  0  0  0  0
   13.8737   -5.1056   -5.2880 H   0  0  0  0  0
   11.8898   -5.6651   -3.8073 H   0  0  0  0  0
   13.8912    5.0276    0.1572 H   0  0  0  0  0
   13.7810    6.7758    0.2575 H   0  0  0  0  0
   14.1811    6.0063   -1.2997 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  2  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
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M  END

>  <Chemical Name>
MLS001072368

>  <PubChem CID>
24819406

>  <Formula>
C23H26N4O

>  <Molecular Weight>
374.488000

>  <IUPAC Name>
[3-(3,4-dimethylanilino)piperidin-1-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(C=C(C=C1)NC2CCCN(C2)C(=O)C3=CC=CC(=C3)C4=NC=CN4)C

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)NC2CCCN(C2)C(=O)C3=CC=CC(=C3)C4=NC=CN4)C

>  <InChI Std. ID>
InChI=1S/C23H26N4O/c1-16-8-9-20(13-17(16)2)26-21-7-4-12-27(15-21)23(28)19-6-3-5-18(14-19)22-24-10-11-25-22/h3,5-6,8-11,13-14,21,26H,4,7,12,15H2,1-2H3,(H,24,25)

>  <InChI Key>
AFEKICQSZHIMRP-UHFFFAOYSA-N

