442021
  -OEChem-05122414442D

 55 61  0     1  0  0  0  0  0999 V2000
    8.5342   -2.0573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2671   -2.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5417    2.0813    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.1331   -0.6711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9335    0.7152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9335   -0.2090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7339    1.1773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7339   -0.6711    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5342   -0.2090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5342    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2467    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6226    2.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7339   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3945   -0.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3587    1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328   -0.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9335   -2.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1331   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5324    1.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7078   -1.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2560   -2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5324   -0.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9361   -1.0590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4763    1.5912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700   -1.0961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2365    0.2699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1448    0.6076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7463    1.2978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7098    1.6436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8823    0.8320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7515    2.7843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    2.3695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7265   -2.4452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9738    1.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5243    1.8775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5350   -2.5323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3320   -2.5323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5324    1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3278   -1.1925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1625   -2.6600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8451   -2.2403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5324   -1.2911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    2.2152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    2.2152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.7459    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  6  0  0  0
  8 10  1  0  0  0  0
  8 30  1  1  0  0  0
  9 12  1  0  0  0  0
  9 31  1  6  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 32  1  6  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 33  1  6  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  6  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>
442021

> <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>
(4aR,5aS,8aR,13aS,15aS,15bR)-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>
(4aR,5aS,8aR,13aS,15aS,15bR)-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>
(4<I>a</I><I>R</I>,5<I>a</I><I>S</I>,8<I>a</I><I>R</I>,13<I>a</I><I>S</I>,15<I>a</I><I>S</I>,15<I>b</I><I>R</I>)-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>
(4aR,5aS,8aR,13aS,15aS,15bR)-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>
(4aR,5aS,8aR,13aS,15aS,15bR)-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>
(4aR,5aS,8aR,13aS,15aS,15bR)-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/t13-,18-,19-,21-,22-,23+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RRKTZKIUPZVBMF-IBTVXLQLSA-N

> <PUBCHEM_XLOGP3>
1

> <PUBCHEM_EXACT_MASS>
394.18925731

> <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)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)OC

> <PUBCHEM_CACTVS_TPSA>
51.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
394.18925731

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
10  32  6
11  33  6
14  19  8
14  22  8
16  40  6
19  25  8
22  26  8
25  27  8
26  27  8
7  14  6
8  30  5
9  31  6

$$$$