
 AC1LCHIP

 48 54  0  0  0  0  0  0  0  0999 V2000
    0.0061    2.4102   -0.9280 C   0  0  0  0  0
   -1.2667    3.3090   -0.5596 C   0  0  0  0  0
   -2.1775    2.2230   -0.2004 N   0  0  0  0  0
   -3.5826    2.1937    0.3337 C   0  0  0  0  0
   -3.9842    0.6636    0.3162 C   0  0  0  0  0
   -4.9535    0.0486   -0.4123 C   0  0  0  0  0
   -5.0151   -1.4833   -0.6707 C   0  0  0  0  0
   -3.9236   -2.1206   -1.4073 O   0  0  0  0  0
   -2.6187   -2.1642   -0.7633 C   0  0  0  0  0
   -1.5422   -2.8866   -1.5693 C   0  0  0  0  0
   -0.1742   -2.7226   -0.8838 C   0  0  0  0  0
    0.5511   -3.6964   -0.6919 O   0  0  0  0  0
    0.1248   -1.4160   -0.5116 N   0  0  0  0  0
   -0.7360   -0.2938   -0.8778 C   0  0  0  0  0
   -2.2021   -0.7213   -0.5786 C   0  0  0  0  0
   -2.8630   -0.2618    0.7435 C   0  0  0  0  0
   -1.8804    0.4143    1.6372 C   0  0  0  0  0
   -1.2183    1.4663    0.8008 C   0  0  0  0  0
   -0.1531    1.0190   -0.1583 C   0  0  0  0  0
    1.1587    0.4681    0.3495 C   0  0  0  0  0
    2.2197    1.1679    0.9136 C   0  0  0  0  0
    3.4126    0.4891    1.1756 C   0  0  0  0  0
    3.5280   -0.8821    0.9100 C   0  0  0  0  0
    2.4499   -1.5974    0.3843 C   0  0  0  0  0
    1.2824   -0.9110    0.0933 C   0  0  0  0  0
   -2.3572    1.7505   -1.5226 O   0  0  0  0  0
    0.0655    2.2377   -2.0092 H   0  0  0  0  0
    0.9012    2.9701   -0.6409 H   0  0  0  0  0
   -1.6490    3.8971   -1.3988 H   0  0  0  0  0
   -1.1123    3.9429    0.3199 H   0  0  0  0  0
   -3.5727    2.6167    1.3413 H   0  0  0  0  0
   -4.2048    2.7926   -0.3388 H   0  0  0  0  0
   -5.6771    0.6511   -0.9556 H   0  0  0  0  0
   -5.9059   -1.6566   -1.2865 H   0  0  0  0  0
   -5.1796   -2.0258    0.2660 H   0  0  0  0  0
   -2.7299   -2.7060    0.1849 H   0  0  0  0  0
   -1.4813   -2.5184   -2.5984 H   0  0  0  0  0
   -1.7861   -3.9535   -1.6279 H   0  0  0  0  0
   -0.6078   -0.1802   -1.9644 H   0  0  0  0  0
   -2.7106   -0.2740   -1.4381 H   0  0  0  0  0
   -3.2953   -1.0801    1.3339 H   0  0  0  0  0
   -1.1531   -0.2933    2.0510 H   0  0  0  0  0
   -2.3931    0.8647    2.4970 H   0  0  0  0  0
   -0.8395    2.2209    1.5071 H   0  0  0  0  0
    2.1614    2.2337    1.1105 H   0  0  0  0  0
    4.2702    1.0313    1.5683 H   0  0  0  0  0
    4.4704   -1.3921    1.0961 H   0  0  0  0  0
    2.5576   -2.6552    0.1679 H   0  0  0  0  0
  1 19  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 26  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5 16  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  9 15  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 25  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 22 23  2  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 24 25  2  0  0  0
 24 48  1  0  0  0
M  CHG  2   3   1  26  -1
M  END

>  <Chemical Name>
AC1LCHIP

>  <PubChem CID>
630532

>  <Formula>
C21H22N2O3

>  <Molecular Weight>
350.418000

>  <IUPAC Name>
6-oxido-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-6-ium-14-one

>  <XlogP>
1.400

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1C[N+]2(CC3=CCOC4CC(=O)N5C6C4C3CC2C61C7=CC=CC=C75)[O-]

>  <Isomeric SMILES>
C1C[N+]2(CC3=CCOC4CC(=O)N5C6C4C3CC2C61C7=CC=CC=C75)[O-]

>  <InChI Std. ID>
InChI=1S/C21H22N2O3/c24-18-10-16-19-13-9-17-21(6-7-23(17,25)11-12(13)5-8-26-16)14-3-1-2-4-15(14)22(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2

>  <InChI Key>
ADTDBAKUQAKBGZ-UHFFFAOYSA-N

