2932659
  -OEChem-05132410332D

 42 44  0     1  0  0  0  0  0999 V2000
    4.9889   -1.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7977   -1.1165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7977    1.1165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4519   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249   -2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5719   -2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7988   -1.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7988   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5719    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 20  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2932659

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
505

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAEABAAAAHgAAAAAADRyhmAIyyIMABACIAiXSWACCAAAlAgAIiAEAbMgIJjLAtZmGMQhkxCHI6Yed2SOeiAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
isopropyl 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoic acid propan-2-yl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
propan-2-yl 4-(1,3-dioxo-3<I>a</I>,4,7,7<I>a</I>-tetrahydroisoindol-2-yl)benzoate

> <PUBCHEM_IUPAC_NAME>
propan-2-yl 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
propan-2-yl 4-[1,3-bis(oxidanylidene)-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(1,3-diketo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoic acid isopropyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19NO4/c1-11(2)23-18(22)12-7-9-13(10-8-12)19-16(20)14-5-3-4-6-15(14)17(19)21/h3-4,7-11,14-15H,5-6H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
QRNVTWVBMDJUAE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
313.13140809

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
313.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)OC(=O)C1=CC=C(C=C1)N2C(=O)C3CC=CCC3C2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)OC(=O)C1=CC=C(C=C1)N2C(=O)C3CC=CCC3C2=O

> <PUBCHEM_CACTVS_TPSA>
63.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
313.13140809

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
6  8  3
7  9  3

$$$$