11859396
 OpenBabel05082101102D

 48 54  0  0  1  0  0  0  0  0999 V2000
    6.8022   -2.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5351   -2.3279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8097    1.8487    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    4.4011   -0.9037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2014    0.4826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0018    0.9447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2014   -0.4416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0018   -0.9037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8022   -0.4416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8022    0.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5146    1.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8906    1.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6007    0.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6266    1.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0018   -1.8278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6625   -0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6007   -0.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2014   -2.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011   -1.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9758   -1.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004    0.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5239   -2.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7442    1.3585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2040   -1.2916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7379   -1.3287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9691    2.4478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5045    0.0372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    0.3749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0142    1.0652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777    1.4110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1502    0.5994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0194    2.5517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3009    2.1369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2418    0.9698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7922    1.6448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9945   -2.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8029   -2.7649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -2.7649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5957   -1.4252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004    1.5647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4305   -2.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1131   -2.4729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.5237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 22  1  0  0  0  0
  2 19  2  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  6  0  0  0
  6 10  1  0  0  0  0
  6 26  1  6  0  0  0
  7  8  1  0  0  0  0
  7 27  1  1  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 28  1  6  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 30  1  6  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  2  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  6  0  0  0
 16 20  2  0  0  0  0
 17 23  2  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 21 24  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  2  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  CHG  1   3   1
M  END
>  <PUBCHEM_COMPOUND_CID>
11859396

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
689

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWLAAAA8eIEABAAAAFgBAAAAHgAQAAAADzzhmAYwwIPABACIAiVSUACCAAAhAgAIiIEIZIgIJDbA8ZGGMAhmtgDI6AeY2fOfgAAAAAACAACQAASACCQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(4aR,5aS,8aS,13aS,15aS,15bR)-2,4a,5,5a,6,7,8,13a,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(4aR,5aS,8aS,13aS,15aS,15bR)-2,4a,5,5a,6,7,8,13a,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>a</I><I>R</I>,5<I>a</I><I>S</I>,8<I>a</I><I>S</I>,13<I>a</I><I>S</I>,15<I>a</I><I>S</I>,15<I>b</I><I>R</I>)-2,4<I>a</I>,5,5<I>a</I>,6,7,8,13<I>a</I>,15,15<I>a</I>,15<I>b</I>,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one

>  <PUBCHEM_IUPAC_NAME>
(4aR,5aS,8aS,13aS,15aS,15bR)-2,4a,5,5a,6,7,8,13a,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4aR,5aS,8aS,13aS,15aS,15bR)-2,4a,5,5a,6,7,8,13a,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4aR,5aS,8aS,13aS,15aS,15bR)-2,4a,5,5a,6,7,8,13a,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/p+1/t13-,16-,17-,19-,20-,21+/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
QMGVPVSNSZLJIA-FVWCLLPLSA-O

>  <PUBCHEM_XLOGP3>
1.9

>  <PUBCHEM_EXACT_MASS>
335.175953

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H23N2O2+

>  <PUBCHEM_MOLECULAR_WEIGHT>
335.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C[NH+]2CC3=CCOC4CC(=O)N5C6C4C3CC2C61C7=CC=CC=C75

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[NH+]2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75

>  <PUBCHEM_CACTVS_TPSA>
34

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
335.175953

>  <PUBCHEM_TOTAL_CHARGE>
1

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
13  17  8
13  21  8
15  39  6
17  23  8
21  24  8
23  25  8
24  25  8
5  13  6
6  26  6
7  27  5
8  28  6
9  30  6

$$$$
