
 CHEMBL434999

 42 45  0  0  0  0  0  0  0  0999 V2000
    1.1609    0.0566   -1.0430 C   0  0  0  0  0
    0.7765   -1.3351   -1.5748 C   0  0  0  0  0
    1.0378   -2.4004   -0.5813 N   0  0  0  0  0
    2.4591   -2.3405   -0.1803 C   0  0  0  0  0
    2.8134   -0.9929    0.4678 C   0  0  0  0  0
    1.5872   -0.0612    0.4299 C   0  0  0  0  0
    0.4137   -0.7175    1.1905 C   0  0  0  0  0
    0.2027   -2.1483    0.6255 C   0  0  0  0  0
    0.6442   -0.7043    2.6243 N   0  0  0  0  0
   -0.3611   -0.8518    3.5487 C   0  0  0  0  0
   -1.5436   -0.9214    3.2289 O   0  0  0  0  0
    0.0373   -0.9080    4.9956 C   0  0  0  0  0
   -1.0186   -0.8839    5.9205 C   0  0  0  0  0
   -0.7534   -0.9082    7.2810 C   0  0  0  0  0
    0.5691   -0.9215    7.7551 C   0  0  0  0  0
    1.6358   -1.0188    6.8157 C   0  0  0  0  0
    1.3773   -0.9883    5.4199 C   0  0  0  0  0
    2.4000   -1.0491    4.5239 N   0  0  0  0  0
    3.6719   -1.1636    4.9598 C   0  0  0  0  0
    4.0122   -1.2245    6.2874 C   0  0  0  0  0
    2.9842   -1.1529    7.2176 C   0  0  0  0  0
    0.8121   -1.0249    9.1497 N   0  0  0  0  0
   -2.0889   -0.8630    8.3803 Cl  0  0  0  0  0
    0.3107    0.7421   -1.1391 H   0  0  0  0  0
    1.9824    0.4730   -1.6385 H   0  0  0  0  0
    1.3316   -1.5453   -2.4975 H   0  0  0  0  0
   -0.2830   -1.3480   -1.8597 H   0  0  0  0  0
    3.0981   -2.5145   -1.0555 H   0  0  0  0  0
    2.6845   -3.1599    0.5137 H   0  0  0  0  0
    3.1527   -1.1504    1.4970 H   0  0  0  0  0
    3.6485   -0.5315   -0.0729 H   0  0  0  0  0
    1.8351    0.9215    0.8454 H   0  0  0  0  0
   -0.4987   -0.1341    1.0072 H   0  0  0  0  0
    0.4198   -2.9137    1.3818 H   0  0  0  0  0
   -0.8545   -2.2859    0.3645 H   0  0  0  0  0
    1.5968   -0.7986    2.9756 H   0  0  0  0  0
   -2.0494   -0.8418    5.5723 H   0  0  0  0  0
    4.4294   -1.2119    4.1823 H   0  0  0  0  0
    5.0456   -1.3292    6.5968 H   0  0  0  0  0
    3.2491   -1.2200    8.2697 H   0  0  0  0  0
   -0.0063   -0.7618    9.6993 H   0  0  0  0  0
    1.6412   -0.5299    9.4610 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 33  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 14 15  2  0  0  0
 14 23  1  0  0  0
 15 16  1  0  0  0
 15 22  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 20 21  2  0  0  0
 20 39  1  0  0  0
 21 40  1  0  0  0
 22 41  1  0  0  0
 22 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL434999

>  <PubChem CID>
15681447

>  <Formula>
C17H19ClN4O

>  <Molecular Weight>
330.816000

>  <IUPAC Name>
5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloroquinoline-8-carboxamide

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN2CCC1C(C2)NC(=O)C3=CC(=C(C4=C3N=CC=C4)N)Cl

>  <Isomeric SMILES>
C1CN2CCC1C(C2)NC(=O)C3=CC(=C(C4=C3N=CC=C4)N)Cl

>  <InChI Std. ID>
InChI=1S/C17H19ClN4O/c18-13-8-12(16-11(15(13)19)2-1-5-20-16)17(23)21-14-9-22-6-3-10(14)4-7-22/h1-2,5,8,10,14H,3-4,6-7,9,19H2,(H,21,23)

>  <InChI Key>
APTTVZDGFWGGHT-UHFFFAOYSA-N

