53301256
  -OEChem-05102415572D

 60 63  0     1  0  0  0  0  0999 V2000
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    8.0482    3.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4009    3.2247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3280    0.3716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9679   -1.3226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6589   -0.3716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6498   -0.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689    0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6881    2.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3791    3.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2476   -4.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2584   -3.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7392    4.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3121    0.4045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7466   -2.3650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6373    1.8112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4716    1.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    0.9929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8324   -2.9820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0467   -0.5227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554    0.6590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0698    1.5772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1496    4.5194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 28  1  0  0  0  0
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  9 15  1  6  0  0  0
 10 12  1  0  0  0  0
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 11 35  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53301256

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
757

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAYAAAAA8YIAAAAAAAHixQAAAHgAAAAAADizhmAYyDoMABACIAiHSGACCCAAkIAAIiAEODMgMJjqEtRuGMShmxhGIqYe63/OfoAABAAAQAABAAAIAACAAASAACQAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl (6aR,11aS)-3,9-dimethoxy-6-(3-methoxy-3-oxo-propyl)-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(6aR,11aS)-3,9-dimethoxy-6-(3-methoxy-3-oxopropyl)-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl (6<I>a</I><I>R</I>,11<I>a</I><I>S</I>)-3,9-dimethoxy-6-(3-methoxy-3-oxopropyl)-5-oxo-6<I>a</I>,11-dihydroindeno[1,2-c]isoquinoline-11<I>a</I>-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl (6aR,11aS)-3,9-dimethoxy-6-(3-methoxy-3-oxopropyl)-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl (6aR,11aS)-3,9-dimethoxy-6-(3-methoxy-3-oxidanylidene-propyl)-5-oxidanylidene-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6aR,11aS)-5-keto-6-(3-keto-3-methoxy-propyl)-3,9-dimethoxy-6a,11-dihydroinden[1,2-c]isoquinoline-11a-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H27NO7/c1-5-33-24(29)25-14-15-12-16(30-2)6-8-18(15)22(25)26(11-10-21(27)32-4)23(28)19-13-17(31-3)7-9-20(19)25/h6-9,12-13,22H,5,10-11,14H2,1-4H3/t22-,25+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HIUIGYMLAMCPQH-RDGATRHJSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
453.17875220

> <PUBCHEM_MOLECULAR_FORMULA>
C25H27NO7

> <PUBCHEM_MOLECULAR_WEIGHT>
453.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C12CC3=C(C1N(C(=O)C4=C2C=CC(=C4)OC)CCC(=O)OC)C=CC(=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)[C@]12CC3=C([C@H]1N(C(=O)C4=C2C=CC(=C4)OC)CCC(=O)OC)C=CC(=C3)OC

> <PUBCHEM_CACTVS_TPSA>
91.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
453.17875220

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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  34  6
12  14  8
12  19  8
13  16  8
13  21  8
14  20  8
16  22  8
19  24  8
20  23  8
21  26  8
22  27  8
23  24  8
26  27  8
9  15  6

$$$$