24871448
  -OEChem-05142413472D

 65 70  0     1  0  0  0  0  0999 V2000
    5.5934   -0.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967   -1.8690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6290   -4.9791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4135    2.5755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8044    1.6669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0383    1.8576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1389   -4.7844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300   -1.5578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9973   -4.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712   -2.5238    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8501   -3.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0780   -3.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0211   -2.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7616   -1.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8608   -4.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888   -0.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3428   -3.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200   -2.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7935   -4.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4349   -5.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5547   -0.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4899   -4.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8135    0.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0981   -3.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7795    0.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2690   -4.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4594   -4.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4120    2.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9666    2.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2039   -4.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9513    3.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9172    3.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6924    4.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6243    3.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3996    5.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3655    4.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5735   -2.1603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9147   -2.6742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4607   -3.3308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3694   -1.6332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7426   -1.1358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4313   -5.3404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2278   -5.3930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5348    0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9712   -0.5379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9222   -4.7890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0862   -5.6504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9476   -5.4864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -3.6189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3817   -4.1916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544   -4.8556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6088   -0.9507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1724   -0.3871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0036   -4.7342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7595    1.2505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1959    0.6869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5754   -2.6516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8335    0.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3971    0.8376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5541   -5.3431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0936    4.5911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2232    3.7525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2391    5.7366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8039    5.3173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 19  2  0  0  0  0
  4 29  2  0  0  0  0
  5 30  2  0  0  0  0
  6 26  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  3  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  1  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 14 18  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 19  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 22  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  2  0  0  0  0
 17 23  1  0  0  0  0
 18 25  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 24  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 28  2  0  0  0  0
 23 55  1  0  0  0  0
 24 26  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 27  2  0  0  0  0
 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 61  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 34 62  1  0  0  0  0
 35 37  1  0  0  0  0
 35 63  1  0  0  0  0
 36 37  2  0  0  0  0
 36 64  1  0  0  0  0
 37 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24871448

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1060

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA0YIECAAAQAFiRQAAAHgAAAAAADhThmAYyCIMABACYBqFSEACiCAAkIAAIiAEIDMgYpjaAtRmmMQhk5iGMqY+d/P6PwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(9S)-9-[4-(1,3-dioxoisoindolin-2-yl)butyl]-5,5-dimethyl-3-oxo-8,17-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11(16),12,14-tetraene-13-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(9S)-9-[4-(1,3-dioxo-2-isoindolyl)butyl]-5,5-dimethyl-3-oxo-8,17-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11(16),12,14-tetraene-13-carbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(9<I>S</I>)-9-[4-(1,3-dioxoisoindol-2-yl)butyl]-5,5-dimethyl-3-oxo-8,17-dioxatetracyclo[7.7.1.0<SUP>2,7</SUP>.0<SUP>11,16</SUP>]heptadeca-2(7),11(16),12,14-tetraene-13-carbonitrile

> <PUBCHEM_IUPAC_NAME>
(9S)-9-[4-(1,3-dioxoisoindol-2-yl)butyl]-5,5-dimethyl-3-oxo-8,17-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11(16),12,14-tetraene-13-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(9S)-9-[4-[1,3-bis(oxidanylidene)isoindol-2-yl]butyl]-5,5-dimethyl-3-oxidanylidene-8,17-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11(16),12,14-tetraene-13-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9S)-3-keto-5,5-dimethyl-9-(4-phthalimidobutyl)-8,17-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11(16),12,14-tetraene-13-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H28N2O5/c1-29(2)15-23(33)25-24(16-29)36-30(14-19-13-18(17-31)9-10-20(19)26(25)37-30)11-5-6-12-32-27(34)21-7-3-4-8-22(21)28(32)35/h3-4,7-10,13,26H,5-6,11-12,14-16H2,1-2H3/t26?,30-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XVMTVJUJKAHFEC-NPRFROTHSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
496.19982200

> <PUBCHEM_MOLECULAR_FORMULA>
C30H28N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
496.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC2=C(C3C4=C(CC(O3)(O2)CCCCN5C(=O)C6=CC=CC=C6C5=O)C=C(C=C4)C#N)C(=O)C1)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CC2=C(C3C4=C(C[C@@](O3)(O2)CCCCN5C(=O)C6=CC=CC=C6C5=O)C=C(C=C4)C#N)C(=O)C1)C

> <PUBCHEM_CACTVS_TPSA>
96.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
496.19982200

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
10  1  3
17  18  8
17  23  8
18  25  8
23  28  8
25  27  8
27  28  8
32  33  8
32  34  8
33  35  8
34  36  8
35  37  8
36  37  8
8  16  5

$$$$