
 CHEMBL1800285

 49 52  0  0  0  0  0  0  0  0999 V2000
    0.7504    1.3305   -0.1262 C   0  0  0  0  0
   -0.7090    1.3398    0.3255 C   0  0  0  0  0
   -1.4715    0.2658   -0.3240 N   0  0  0  0  0
   -0.8705   -1.0584   -0.0729 C   0  0  0  0  0
    0.6201   -1.1284   -0.4256 C   0  0  0  0  0
    1.4460   -0.0010    0.2330 C   0  0  0  0  0
    2.7881   -0.0016   -0.2998 C   0  0  0  0  0
    3.8579   -0.0021   -0.7245 N   0  0  0  0  0
    1.5562   -0.1414    1.7684 C   0  0  0  0  0
    2.2040    0.8379    2.5347 C   0  0  0  0  0
    2.2648    0.7018    3.9197 C   0  0  0  0  0
    1.6901   -0.4079    4.5197 C   0  0  0  0  0
    1.0807   -1.3420    3.7040 C   0  0  0  0  0
    1.0022   -1.2315    2.3578 N   0  0  0  0  0
   -2.8773    0.2456    0.1519 C   0  0  0  0  0
   -3.6471    1.5370   -0.0860 C   0  0  0  0  0
   -4.1722    2.3542    0.8593 C   0  0  0  0  0
   -4.0283    2.0943    2.2954 C   0  0  0  0  0
   -4.5626    2.9094    3.2144 C   0  0  0  0  0
   -5.2912    4.0641    2.7779 C   0  0  0  0  0
   -5.4137    4.3126    1.4682 C   0  0  0  0  0
   -4.8757    3.5084    0.4629 N   0  0  0  0  0
   -5.0733    3.8723   -0.8790 C   0  0  0  0  0
   -5.7288    4.8575   -1.2199 O   0  0  0  0  0
   -4.4624    2.9809   -1.9020 C   0  0  0  0  0
   -3.8080    1.8840   -1.4913 C   0  0  0  0  0
   -4.5249    3.3088   -3.3392 C   0  0  0  0  0
   -4.6943    4.4038   -3.8403 O   0  0  0  0  0
   -4.3527    2.2326   -4.1356 O   0  0  0  0  0
    0.7875    1.4906   -1.2143 H   0  0  0  0  0
    1.2666    2.1951    0.3099 H   0  0  0  0  0
   -1.1189    2.3162    0.0419 H   0  0  0  0  0
   -0.7773    1.2713    1.4183 H   0  0  0  0  0
   -1.0268   -1.3586    0.9691 H   0  0  0  0  0
   -1.3915   -1.8049   -0.6859 H   0  0  0  0  0
    1.0122   -2.1173   -0.1525 H   0  0  0  0  0
    0.7155   -1.0627   -1.5196 H   0  0  0  0  0
    2.6706    1.7034    2.0720 H   0  0  0  0  0
    2.7643    1.4558    4.5224 H   0  0  0  0  0
    1.7237   -0.5452    5.5945 H   0  0  0  0  0
    0.6228   -2.2340    4.1226 H   0  0  0  0  0
   -2.9030   -0.0571    1.2028 H   0  0  0  0  0
   -3.4142   -0.5505   -0.3841 H   0  0  0  0  0
   -3.4722    1.2352    2.6480 H   0  0  0  0  0
   -4.4554    2.7232    4.2776 H   0  0  0  0  0
   -5.7303    4.7233    3.5190 H   0  0  0  0  0
   -5.9624    5.1917    1.1357 H   0  0  0  0  0
   -3.3283    1.2227   -2.2112 H   0  0  0  0  0
   -4.4218    2.6130   -5.0377 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  9  1  0  0  0
  6  7  1  0  0  0
  7  8  3  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
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 11 12  2  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 14  2  0  0  0
 13 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 26  1  0  0  0
 16 17  2  0  0  0
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 17 22  1  0  0  0
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 20 21  2  0  0  0
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 21 22  1  0  0  0
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 22 23  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  2  0  0  0
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 26 48  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1800285

>  <PubChem CID>
25229646

>  <Formula>
C22H20N4O3

>  <Molecular Weight>
388.427000

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

>  <XlogP>
-0.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCC1(C#N)C2=CC=CC=N2)CC3=C4C=CC=CN4C(=O)C(=C3)C(=O)O

>  <Isomeric SMILES>
C1CN(CCC1(C#N)C2=CC=CC=N2)CC3=C4C=CC=CN4C(=O)C(=C3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C22H20N4O3/c23-15-22(19-6-1-3-9-24-19)7-11-25(12-8-22)14-16-13-17(21(28)29)20(27)26-10-4-2-5-18(16)26/h1-6,9-10,13H,7-8,11-12,14H2,(H,28,29)

>  <InChI Key>
RJTJRVASUFIDQM-UHFFFAOYSA-N

