
 CHEMBL1800884

 53 56  0  0  0  0  0  0  0  0999 V2000
    3.2247    0.4688   -1.1530 C   0  0  0  0  0
    3.4351   -0.0245    0.2562 C   0  0  0  0  0
    4.0356    0.9004    1.1412 C   0  0  0  0  0
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    2.4446   -2.4415   -0.1502 C   0  0  0  0  0
    2.9485   -3.8815    0.2637 C   0  0  0  0  0
    2.0448   -4.6907    1.1900 C   0  0  0  0  0
    0.6303   -4.6117    0.8434 N   0  0  0  0  0
    0.1914   -3.2168    0.9061 C   0  0  0  0  0
    0.8911   -2.2974   -0.0845 C   0  0  0  0  0
    0.3097   -5.3289   -0.4099 C   0  0  0  0  0
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   -3.7077   -5.9411   -3.2559 C   0  0  0  0  0
   -3.1492   -5.8627   -1.9800 N   0  0  0  0  0
   -3.9959   -5.9298   -0.8619 C   0  0  0  0  0
   -5.2230   -5.9716   -0.9449 O   0  0  0  0  0
   -3.3263   -5.9455    0.4674 C   0  0  0  0  0
   -1.9935   -5.8045    0.5138 C   0  0  0  0  0
   -4.0879   -6.1609    1.7111 C   0  0  0  0  0
   -5.2032   -6.6399    1.8209 O   0  0  0  0  0
   -3.4235   -5.7743    2.8197 O   0  0  0  0  0
    2.7659   -2.3985   -1.5573 C   0  0  0  0  0
    3.0221   -2.3643   -2.6790 N   0  0  0  0  0
    3.3255    1.5588   -1.2138 H   0  0  0  0  0
    2.2135    0.2407   -1.5013 H   0  0  0  0  0
    3.9781    0.0436   -1.8217 H   0  0  0  0  0
    4.3334    1.8854    0.7837 H   0  0  0  0  0
    4.7075    1.3292    3.1415 H   0  0  0  0  0
    4.0085   -0.8824    4.0130 H   0  0  0  0  0
    3.0002   -2.5140    2.5524 H   0  0  0  0  0
    3.9586   -3.8304    0.6932 H   0  0  0  0  0
    3.0789   -4.5072   -0.6340 H   0  0  0  0  0
    2.3745   -5.7383    1.1896 H   0  0  0  0  0
    2.1689   -4.3753    2.2303 H   0  0  0  0  0
   -0.8919   -3.1486    0.7528 H   0  0  0  0  0
    0.3517   -2.8407    1.9246 H   0  0  0  0  0
    0.4426   -2.4938   -1.0700 H   0  0  0  0  0
    0.6070   -1.2599    0.1408 H   0  0  0  0  0
    0.7830   -6.3196   -0.3701 H   0  0  0  0  0
    0.7653   -4.8032   -1.2539 H   0  0  0  0  0
    0.0949   -5.5267   -3.1114 H   0  0  0  0  0
   -1.0106   -5.7065   -5.2583 H   0  0  0  0  0
   -3.4859   -5.9600   -5.3592 H   0  0  0  0  0
   -4.7887   -6.0617   -3.2983 H   0  0  0  0  0
   -1.4725   -5.8582    1.4675 H   0  0  0  0  0
   -4.0579   -5.9768    3.5395 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  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
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 13 44  1  0  0  0
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 14 15  1  0  0  0
 14 46  1  0  0  0
 14 47  1  0  0  0
 15 25  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 17 18  2  0  0  0
 17 48  1  0  0  0
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 19 20  2  0  0  0
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 29 30  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL1800884

>  <PubChem CID>
25264070

>  <Formula>
C24H23N3O3

>  <Molecular Weight>
401.466000

>  <IUPAC Name>
1-[[4-cyano-4-(2-methylphenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid

>  <XlogP>
0.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=CC=C1C2(CCN(CC2)CC3=C4C=CC=CN4C(=O)C(=C3)C(=O)O)C#N

>  <Isomeric SMILES>
CC1=CC=CC=C1C2(CCN(CC2)CC3=C4C=CC=CN4C(=O)C(=C3)C(=O)O)C#N

>  <InChI Std. ID>
InChI=1S/C24H23N3O3/c1-17-6-2-3-7-20(17)24(16-25)9-12-26(13-10-24)15-18-14-19(23(29)30)22(28)27-11-5-4-8-21(18)27/h2-8,11,14H,9-10,12-13,15H2,1H3,(H,29,30)

>  <InChI Key>
AAHUJJYRQPPUBR-UHFFFAOYSA-N

