
 AC1MI3P3

 43 47  0  0  0  0  0  0  0  0999 V2000
   -0.3068    1.3710    1.4763 C   0  0  0  0  0
    0.5766    2.0845    0.4355 C   0  0  0  0  0
    1.9742    1.5966    0.4580 N   0  0  0  0  0
    2.5116    1.7432    1.8310 C   0  0  0  0  0
    1.6743    0.9644    2.8606 C   0  0  0  0  0
    0.5113    0.2501    2.1518 C   0  0  0  0  0
    1.0228   -0.6665    1.0051 C   0  0  0  0  0
    2.0002    0.1490    0.1150 C   0  0  0  0  0
    1.4634   -2.0047    1.4516 N   0  0  0  0  0
    0.4851   -3.0054    1.4358 C   0  0  0  0  0
   -0.6838   -2.8172    1.1049 O   0  0  0  0  0
    0.8840   -4.3675    1.8569 C   0  0  0  0  0
   -0.0468   -5.4086    1.7474 C   0  0  0  0  0
    0.2900   -6.6869    2.1691 C   0  0  0  0  0
    1.5568   -6.9272    2.7004 C   0  0  0  0  0
    2.5257   -5.9030    2.8122 C   0  0  0  0  0
    2.1614   -4.5975    2.3774 C   0  0  0  0  0
    3.0746   -3.5475    2.4933 C   0  0  0  0  0
    4.3311   -3.7535    3.0714 C   0  0  0  0  0
    4.6912   -5.0217    3.5106 C   0  0  0  0  0
    3.8288   -6.1237    3.3421 C   0  0  0  0  0
    4.1933   -7.3851    3.8763 N   0  0  0  0  0
    6.2552   -5.2243    4.2252 Cl  0  0  0  0  0
    2.7255   -2.1900    2.0104 C   0  0  0  0  0
    3.5736   -1.3121    2.1324 O   0  0  0  0  0
   -1.1980    0.9556    0.9914 H   0  0  0  0  0
   -0.6562    2.0894    2.2281 H   0  0  0  0  0
    0.5608    3.1666    0.6154 H   0  0  0  0  0
    0.1557    1.9469   -0.5685 H   0  0  0  0  0
    2.5391    2.8065    2.1009 H   0  0  0  0  0
    3.5560    1.4096    1.8601 H   0  0  0  0  0
    2.2937    0.2565    3.4165 H   0  0  0  0  0
    1.2765    1.6647    3.6063 H   0  0  0  0  0
   -0.1073   -0.2998    2.8687 H   0  0  0  0  0
    0.1539   -0.8432    0.3551 H   0  0  0  0  0
    3.0298   -0.2184    0.1410 H   0  0  0  0  0
    1.7010    0.0333   -0.9357 H   0  0  0  0  0
   -1.0404   -5.2226    1.3427 H   0  0  0  0  0
   -0.4343   -7.4949    2.0960 H   0  0  0  0  0
    1.7732   -7.9362    3.0441 H   0  0  0  0  0
    5.0280   -2.9245    3.1817 H   0  0  0  0  0
    5.1966   -7.4525    4.0475 H   0  0  0  0  0
    3.8538   -8.1754    3.3388 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 35  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 24  1  0  0  0
  9 10  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 38  1  0  0  0
 14 15  2  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 24  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 20 21  2  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 22 42  1  0  0  0
 22 43  1  0  0  0
 24 25  2  0  0  0
M  END

>  <Chemical Name>
AC1MI3P3

>  <PubChem CID>
3037881

>  <Formula>
C19H18ClN3O2

>  <Molecular Weight>
355.822000

>  <IUPAC Name>
6-amino-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-chlorobenzo[de]isoquinoline-1,3-dione

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN2CCC1C(C2)N3C(=O)C4=CC=CC5=C4C(=CC(=C5N)Cl)C3=O

>  <Isomeric SMILES>
C1CN2CCC1[C@@H](C2)N3C(=O)C4=CC=CC5=C4C(=CC(=C5N)Cl)C3=O

>  <InChI Std. ID>
InChI=1S/C19H18ClN3O2/c20-14-8-13-16-11(17(14)21)2-1-3-12(16)18(24)23(19(13)25)15-9-22-6-4-10(15)5-7-22/h1-3,8,10,15H,4-7,9,21H2/t15-/m1/s1

>  <InChI Key>
BEQOAESAWXOIEI-OAHLLOKOSA-N

