
 CHEMBL1683363

 46 49  0  0  0  0  0  0  0  0999 V2000
    1.2419    2.4043    1.1105 C   0  0  0  0  0
   -0.1875    1.9011    1.3135 C   0  0  0  0  0
   -0.6730    1.1293    0.1539 N   0  0  0  0  0
    0.2128   -0.0093   -0.1278 C   0  0  0  0  0
    1.6642    0.4322   -0.3500 C   0  0  0  0  0
    2.2203    1.2581    0.8163 C   0  0  0  0  0
    2.5476    0.4621    2.0575 C   0  0  0  0  0
    3.0010    0.8736    3.2969 C   0  0  0  0  0
    3.1282   -0.3024    4.0554 C   0  0  0  0  0
    2.7986   -1.3886    3.3574 N   0  0  0  0  0
    2.4876   -0.9061    2.1451 N   0  0  0  0  0
   -2.0609    0.6884    0.4193 C   0  0  0  0  0
   -2.7213   -0.0724   -0.7229 C   0  0  0  0  0
   -3.1691   -1.3500   -0.6858 C   0  0  0  0  0
   -3.0139   -2.2073    0.4936 C   0  0  0  0  0
   -3.4773   -3.4637    0.5164 C   0  0  0  0  0
   -4.1422   -3.9782   -0.6449 C   0  0  0  0  0
   -4.2715   -3.2040   -1.7299 C   0  0  0  0  0
   -3.8034   -1.8927   -1.8199 N   0  0  0  0  0
   -4.0003   -1.1800   -3.0144 C   0  0  0  0  0
   -4.5735   -1.6614   -3.9925 O   0  0  0  0  0
   -3.4761    0.2156   -3.0502 C   0  0  0  0  0
   -2.8879    0.7024   -1.9452 C   0  0  0  0  0
   -3.5887    1.0435   -4.2713 C   0  0  0  0  0
   -4.0518    0.7211   -5.3493 O   0  0  0  0  0
   -3.1011    2.2935   -4.1207 O   0  0  0  0  0
    1.2523    3.1068    0.2661 H   0  0  0  0  0
    1.5548    2.9792    1.9902 H   0  0  0  0  0
   -0.8328    2.7756    1.4636 H   0  0  0  0  0
   -0.2408    1.3017    2.2318 H   0  0  0  0  0
    0.1587   -0.7490    0.6794 H   0  0  0  0  0
   -0.1065   -0.5166   -1.0457 H   0  0  0  0  0
    2.2933   -0.4425   -0.5528 H   0  0  0  0  0
    1.7021    1.0472   -1.2601 H   0  0  0  0  0
    3.1695    1.7028    0.4862 H   0  0  0  0  0
    3.2065    1.8864    3.6136 H   0  0  0  0  0
    3.4468   -0.4136    5.0838 H   0  0  0  0  0
    2.2322   -1.5748    1.4268 H   0  0  0  0  0
   -2.6785    1.5799    0.6027 H   0  0  0  0  0
   -2.0928    0.1300    1.3595 H   0  0  0  0  0
   -2.5034   -1.8452    1.3768 H   0  0  0  0  0
   -3.3594   -4.1031    1.3847 H   0  0  0  0  0
   -4.5267   -4.9919   -0.6277 H   0  0  0  0  0
   -4.7719   -3.5961   -2.6133 H   0  0  0  0  0
   -2.4807    1.7118   -1.9300 H   0  0  0  0  0
   -3.2445    2.6913   -5.0059 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 23  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 15 16  2  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
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 17 18  2  0  0  0
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 19 20  1  0  0  0
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 24 25  2  0  0  0
 26 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1683363

>  <PubChem CID>
53318902

>  <Formula>
C19H20N4O3

>  <Molecular Weight>
352.394000

>  <IUPAC Name>
4-oxo-1-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]quinolizine-3-carboxylic acid

>  <XlogP>
-0.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCC1C2=CC=NN2)CC3=C4C=CC=CN4C(=O)C(=C3)C(=O)O

>  <Isomeric SMILES>
C1CN(CCC1C2=CC=NN2)CC3=C4C=CC=CN4C(=O)C(=C3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C19H20N4O3/c24-18-15(19(25)26)11-14(17-3-1-2-8-23(17)18)12-22-9-5-13(6-10-22)16-4-7-20-21-16/h1-4,7-8,11,13H,5-6,9-10,12H2,(H,20,21)(H,25,26)

>  <InChI Key>
AEFIYNBMVZXRRT-UHFFFAOYSA-N

