
 CHEMBL2181168

 50 53  0  0  0  0  0  0  0  0999 V2000
    2.1587   -0.2086    3.1089 C   0  0  0  0  0
    1.8702   -0.4170    1.6302 C   0  0  0  0  0
    2.5296    0.6307    0.7209 C   0  0  0  0  0
    3.9921    0.7517    0.8446 N   0  0  0  0  0
    4.7317   -0.4829    0.5544 C   0  0  0  0  0
    4.7007   -0.8812   -0.9224 C   0  0  0  0  0
    5.1906    0.2455   -1.8435 C   0  0  0  0  0
    4.5065    1.5746   -1.4813 C   0  0  0  0  0
    4.5152    1.8582    0.0255 C   0  0  0  0  0
    6.7275    0.3436   -1.8336 C   0  0  0  0  0
    7.1268    1.2971   -2.8246 O   0  0  0  0  0
    8.4757    1.2678   -3.1328 C   0  0  0  0  0
    8.9415    2.1863   -4.0739 C   0  0  0  0  0
    8.1231    3.1526   -4.6984 C   0  0  0  0  0
    8.6615    4.0299   -5.6271 C   0  0  0  0  0
   10.0051    3.9142   -5.9048 C   0  0  0  0  0
   10.8150    3.0006   -5.3243 N   0  0  0  0  0
   10.3019    2.1350   -4.4133 C   0  0  0  0  0
   11.1196    1.1677   -3.7996 C   0  0  0  0  0
   12.4956    1.0668   -4.1125 C   0  0  0  0  0
   13.3118    0.1074   -3.5204 C   0  0  0  0  0
   12.7648   -0.7732   -2.6009 C   0  0  0  0  0
   11.4046   -0.6797   -2.2812 C   0  0  0  0  0
   10.5568    0.2794   -2.8594 C   0  0  0  0  0
    9.2522    0.3468   -2.5348 N   0  0  0  0  0
   10.6637   -2.0722   -0.8760 I   0  0  0  0  0
    1.6005   -0.9376    3.7054 H   0  0  0  0  0
    1.8570    0.7932    3.4303 H   0  0  0  0  0
    3.2216   -0.3393    3.3331 H   0  0  0  0  0
    0.7848   -0.3660    1.4785 H   0  0  0  0  0
    2.1685   -1.4290    1.3350 H   0  0  0  0  0
    2.0803    1.6008    0.9718 H   0  0  0  0  0
    2.2311    0.4142   -0.3111 H   0  0  0  0  0
    4.3701   -1.3133    1.1698 H   0  0  0  0  0
    5.7736   -0.3431    0.8708 H   0  0  0  0  0
    5.3070   -1.7834   -1.0683 H   0  0  0  0  0
    3.6774   -1.1564   -1.2057 H   0  0  0  0  0
    4.8971    0.0011   -2.8734 H   0  0  0  0  0
    4.9755    2.4115   -2.0112 H   0  0  0  0  0
    3.4690    1.5424   -1.8368 H   0  0  0  0  0
    5.5413    2.0764    0.3476 H   0  0  0  0  0
    3.9505    2.7770    0.2281 H   0  0  0  0  0
    7.1276   -0.6503   -2.0710 H   0  0  0  0  0
    7.1033    0.6620   -0.8547 H   0  0  0  0  0
    7.0645    3.2168   -4.4557 H   0  0  0  0  0
    8.0503    4.7785   -6.1173 H   0  0  0  0  0
   10.4886    4.5697   -6.6236 H   0  0  0  0  0
   12.9373    1.7520   -4.8367 H   0  0  0  0  0
   14.3659    0.0507   -3.7798 H   0  0  0  0  0
   13.4000   -1.5260   -2.1411 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  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 32  1  0  0  0
  3 33  1  0  0  0
  4  9  1  0  0  0
  4  5  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
  6 36  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 25  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 16 17  2  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 24  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 22 23  2  0  0  0
 22 50  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL2181168

>  <PubChem CID>
71457409

>  <Formula>
C21H24IN3O

>  <Molecular Weight>
461.347000

>  <IUPAC Name>
7-iodo-5-[(1-propylpiperidin-4-yl)methoxy]benzo[h][1,6]naphthyridine

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCN1CCC(CC1)COC2=C3C=CC=NC3=C4C=CC=C(C4=N2)I

>  <Isomeric SMILES>
CCCN1CCC(CC1)COC2=C3C=CC=NC3=C4C=CC=C(C4=N2)I

>  <InChI Std. ID>
InChI=1S/C21H24IN3O/c1-2-11-25-12-8-15(9-13-25)14-26-21-17-6-4-10-23-19(17)16-5-3-7-18(22)20(16)24-21/h3-7,10,15H,2,8-9,11-14H2,1H3

>  <InChI Key>
BIAZRDQNRJRCRQ-UHFFFAOYSA-N

