220520
 OpenBabel05082101102D

 55 61  0  0  1  0  0  0  0  0999 V2000
    7.6682   -2.1173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011   -2.1552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6757    2.0213    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.2671   -0.7310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0675    0.6552    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0675   -0.2690    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8678    1.1173    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8678   -0.7310    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6682   -0.2690    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6682    0.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3807    1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668    0.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7566    2.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8678   -1.6552    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5285   -0.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    1.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668   -0.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0675   -2.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2671   -1.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6664    1.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8418   -1.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3900   -2.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6664   -0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5305    0.0410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3694    1.4817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3309   -1.0410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7145   -0.8872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2788    0.5476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8802    1.2378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    1.5836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0162    0.7720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855    2.7243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1669    2.3095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8678   -2.2752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1078    1.1425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6582    1.8175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6690   -2.5923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4660   -2.5923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6664    1.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4617   -1.2525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2965   -2.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9791   -2.3003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6664   -1.3510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    2.1552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.1552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 24  1  0  0  0  0
  2 21  2  0  0  0  0
  3 26  1  0  0  0  0
  3 28  1  0  0  0  0
  4 27  1  0  0  0  0
  4 29  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 19  1  0  0  0  0
 14 22  2  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 20  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 25  2  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 22 26  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 27  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  2  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
220520

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
785

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWLAAAA8eIEABAAAAFgBAAAAHgAAAAAADzzhmAYyxoMABACIAiVSUACCCAAhIgAAiAEO7IgNJjbE8ZuGMCpm5hnK6Ae42fOfoEABAgACQADQgAaECCSAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
10,11-dimethoxy-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]quinolin-14-one

>  <PUBCHEM_IUPAC_CAS_NAME>
10,11-dimethoxy-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]quinolin-14-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
10,11-dimethoxy-4<I>a</I>,5,5<I>a</I>,7,8,13<I>a</I>,15,15<I>a</I>,15<I>b</I>,16-decahydro-2<I>H</I>-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one

>  <PUBCHEM_IUPAC_NAME>
10,11-dimethoxy-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]quinolin-14-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10,11-dimethoxy-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]quinolin-14-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
10,11-dimethoxy-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]quinolin-14-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
RRKTZKIUPZVBMF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1

>  <PUBCHEM_EXACT_MASS>
394.189257

>  <PUBCHEM_MOLECULAR_FORMULA>
C23H26N2O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
394.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C34CCN5C3CC6C7C4N2C(=O)CC7OCC=C6C5)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C34CCN5C3CC6C7C4N2C(=O)CC7OCC=C6C5)OC

>  <PUBCHEM_CACTVS_TPSA>
51.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
394.189257

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
29

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

>  <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>
10  11  3
11  12  3
14  19  8
14  22  8
16  20  3
19  25  8
22  26  8
25  27  8
26  27  8
8  6  3
7  13  3
9  12  3

$$$$
