
 CHEMBL2042688

 48 51  0  0  0  0  0  0  0  0999 V2000
    0.6083    0.9611   -0.8073 C   0  0  0  0  0
   -0.8021    1.3124   -1.3431 C   0  0  0  0  0
   -1.3630    0.2825   -2.2541 N   0  0  0  0  0
   -1.0559   -1.1238   -1.9090 C   0  0  0  0  0
    0.3737   -1.3263   -1.3707 C   0  0  0  0  0
    0.7691   -0.4126   -0.2791 N   0  0  0  0  0
   -0.0213   -0.5887    0.9544 C   0  0  0  0  0
    0.1273   -1.9480    1.6258 C   0  0  0  0  0
   -0.8723   -2.8137    1.9290 C   0  0  0  0  0
   -2.2764   -2.5524    1.5990 C   0  0  0  0  0
   -3.2466   -3.4236    1.9063 C   0  0  0  0  0
   -2.8990   -4.6412    2.5803 C   0  0  0  0  0
   -1.6206   -4.8811    2.8904 C   0  0  0  0  0
   -0.5664   -4.0176    2.5983 N   0  0  0  0  0
    0.7280   -4.3637    2.9884 C   0  0  0  0  0
    1.0252   -5.4024    3.5893 O   0  0  0  0  0
    1.8117   -3.4094    2.6622 C   0  0  0  0  0
    1.4941   -2.2792    2.0126 C   0  0  0  0  0
    3.2286   -3.6402    3.0300 C   0  0  0  0  0
    4.1304   -2.8649    2.7457 O   0  0  0  0  0
    3.4640   -4.7731    3.7262 O   0  0  0  0  0
   -2.6721    0.5484   -2.7214 C   0  0  0  0  0
   -3.0739    1.8518   -3.0679 C   0  0  0  0  0
   -4.3715    2.1412   -3.5116 C   0  0  0  0  0
   -5.3086    1.1252   -3.6404 C   0  0  0  0  0
   -4.9382   -0.1792   -3.3447 C   0  0  0  0  0
   -3.6375   -0.4601   -2.9045 C   0  0  0  0  0
    1.3332    1.0987   -1.6212 H   0  0  0  0  0
    0.8961    1.6910   -0.0400 H   0  0  0  0  0
   -0.6976    2.2710   -1.8626 H   0  0  0  0  0
   -1.4848    1.4653   -0.4977 H   0  0  0  0  0
   -1.7639   -1.4890   -1.1579 H   0  0  0  0  0
   -1.1567   -1.7496   -2.8048 H   0  0  0  0  0
    0.5027   -2.3703   -1.0623 H   0  0  0  0  0
    1.0813   -1.1887   -2.2003 H   0  0  0  0  0
   -1.0685   -0.3365    0.7836 H   0  0  0  0  0
    0.3259    0.1551    1.6865 H   0  0  0  0  0
   -2.5678   -1.6391    1.0963 H   0  0  0  0  0
   -4.2866   -3.2302    1.6642 H   0  0  0  0  0
   -3.6852   -5.3443    2.8330 H   0  0  0  0  0
   -1.3580   -5.8031    3.4078 H   0  0  0  0  0
    2.2707   -1.5600    1.7513 H   0  0  0  0  0
    2.6597   -5.3237    3.8881 H   0  0  0  0  0
   -2.3751    2.6810   -3.0233 H   0  0  0  0  0
   -4.6400    3.1634   -3.7639 H   0  0  0  0  0
   -6.3151    1.3456   -3.9834 H   0  0  0  0  0
   -5.6562   -0.9876   -3.4566 H   0  0  0  0  0
   -3.4154   -1.5021   -2.6983 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8 18  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
 10 11  2  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 13  2  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 18 42  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 43  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 44  1  0  0  0
 24 25  2  0  0  0
 24 45  1  0  0  0
 25 26  1  0  0  0
 25 46  1  0  0  0
 26 27  2  0  0  0
 26 47  1  0  0  0
 27 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2042688

>  <PubChem CID>
70696545

>  <Formula>
C21H21N3O3

>  <Molecular Weight>
363.417000

>  <IUPAC Name>
4-oxo-1-[(4-phenylpiperazin-1-yl)methyl]quinolizine-3-carboxylic acid

>  <XlogP>
0.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1CC2=C3C=CC=CN3C(=O)C(=C2)C(=O)O)C4=CC=CC=C4

>  <Isomeric SMILES>
C1CN(CCN1CC2=C3C=CC=CN3C(=O)C(=C2)C(=O)O)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C21H21N3O3/c25-20-18(21(26)27)14-16(19-8-4-5-9-24(19)20)15-22-10-12-23(13-11-22)17-6-2-1-3-7-17/h1-9,14H,10-13,15H2,(H,26,27)

>  <InChI Key>
AKBSQNJWMXFMHS-UHFFFAOYSA-N

