24871412
  -OEChem-05092415352D

 69 75  0     1  0  0  0  0  0999 V2000
    4.6645   -4.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1004   -1.5663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3970   -0.2726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4326   -4.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6080    1.9696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2172    2.8782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8420    2.1602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8010   -4.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8816   -2.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274   -5.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9741   -3.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1336   -1.2552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8248   -2.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8269   -5.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736   -3.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8748   -2.2211    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6538   -3.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5653   -1.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3925   -0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1465   -3.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5972   -4.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9236   -2.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3584   -0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2936   -4.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9017   -2.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6172    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2631   -4.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0726   -3.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5831    1.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7703    2.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2157    2.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7209    3.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7549    3.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4280    4.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4961    4.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1692    5.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2032    5.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7184   -2.3716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2644   -3.0282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960   -5.6021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3442   -4.9431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065   -3.0015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6116   -2.9428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3945   -5.8847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -5.9434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050   -3.2841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568   -3.9432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -1.8576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990   -4.7257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7456   -5.4434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1731   -1.3305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5462   -0.8331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3384    0.3284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7748   -0.2352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4124   -0.6481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9760   -0.0845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8073   -4.4315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5632    1.5531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9996    0.9895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3790   -2.3489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3577   -5.0404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6372    0.5767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2008    1.1403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6523   -3.9921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0268    4.0552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8972    4.8938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6076    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0428    6.0393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 22  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4 22  2  0  0  0  0
  5 31  2  0  0  0  0
  6 32  2  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 14  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 15  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  1  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 18  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 16 49  1  0  0  0  0
 17 22  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 23  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 24  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 28  1  0  0  0  0
 25 58  1  0  0  0  0
 26 29  1  0  0  0  0
 26 61  1  0  0  0  0
 27 30  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 29  2  0  0  0  0
 28 62  1  0  0  0  0
 29 65  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 66  1  0  0  0  0
 36 38  1  0  0  0  0
 36 67  1  0  0  0  0
 37 38  2  0  0  0  0
 37 68  1  0  0  0  0
 38 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24871412

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1010

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAWAAAAA0YMECAAAQAFiRQAAAHgAAAAAADFThmAYwCIMABACIAiHSGACCCAAkIAAIiAEIDMgYJjaAtRmmMQhl5iGMqYed+P6OgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[(9S)-3-oxospiro[4,8,17-trioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraene-5,1'-cyclohexane]-9-yl]butyl]isoindoline-1,3-dione

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[(9S)-3-oxo-9-spiro[4,8,17-trioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraene-5,1'-cyclohexane]yl]butyl]isoindole-1,3-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[(9<I>S</I>)-3-oxospiro[4,8,17-trioxatetracyclo[7.7.1.0<SUP>2,7</SUP>.0<SUP>11,16</SUP>]heptadeca-2(7),11,13,15-tetraene-5,1&apos;-cyclohexane]-9-yl]butyl]isoindole-1,3-dione

> <PUBCHEM_IUPAC_NAME>
2-[4-[(9S)-3-oxospiro[4,8,17-trioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraene-5,1'-cyclohexane]-9-yl]butyl]isoindole-1,3-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-[(9S)-3-oxidanylidenespiro[4,8,17-trioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraene-5,1'-cyclohexane]-9-yl]butyl]isoindole-1,3-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[(9S)-3-ketospiro[4,8,17-trioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraene-5,1'-cyclohexane]-9-yl]butyl]isoindoline-1,3-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H31NO6/c33-27-22-12-4-5-13-23(22)28(34)32(27)17-9-8-16-31-18-20-10-2-3-11-21(20)26(37-31)25-24(36-31)19-30(38-29(25)35)14-6-1-7-15-30/h2-5,10-13,26H,1,6-9,14-19H2/t26?,31-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XWWXLIWXDHYIRF-VALFACCDSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
513.21513771

> <PUBCHEM_MOLECULAR_FORMULA>
C31H31NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
513.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC2(CC1)CC3=C(C4C5=CC=CC=C5CC(O4)(O3)CCCCN6C(=O)C7=CC=CC=C7C6=O)C(=O)O2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC2(CC1)CC3=C(C4C5=CC=CC=C5C[C@@](O4)(O3)CCCCN6C(=O)C7=CC=CC=C7C6=O)C(=O)O2

> <PUBCHEM_CACTVS_TPSA>
82.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
513.21513771

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
12  20  5
21  23  8
21  25  8
23  26  8
25  28  8
26  29  8
28  29  8
16  3  3
33  34  8
33  35  8
34  36  8
35  37  8
36  38  8
37  38  8

$$$$