3037048
  -OEChem-09272320502D

 56 59  0     1  0  0  0  0  0999 V2000
    6.2874    1.0222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814   -0.6980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6654    1.5237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3987   -1.8619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274   -0.7954    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.0274    2.2823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    0.1556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5274    0.7434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3518    0.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    0.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547   -0.3808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7328   -1.3714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0274   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123   -1.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3991   -2.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274    2.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0321   -0.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    1.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0864   -3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7040   -0.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3374    0.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3534   -1.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9708    2.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5067    0.9884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8742    0.7218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1122    0.9597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4083    0.6926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519   -0.0965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4705   -0.8407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3395   -1.2437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4209   -0.9243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0922   -1.4120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1824   -1.9019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9387   -2.1574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9454   -2.4103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7827   -1.6301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3918    2.7839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    0.5071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4975   -2.8732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8926   -3.6559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6753   -3.2609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408    3.6544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9434    0.9144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    1.7364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088    3.3206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8942   -1.8552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7700   -1.8977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8125   -1.0219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5612    2.2866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601    3.0663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3804    2.6652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 23  1  0  0  0  0
  2 27  1  0  0  0  0
  3 24  1  0  0  0  0
  3 28  1  0  0  0  0
  4 23  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  1  0  0  0
  8 10  1  1  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  6  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  1  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 26  1  0  0  0  0
 22 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  2  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3037048

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
663

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWLAAAA8QAAAAAAAAFgBAAAAHgAQAAAADyjhmAYyyIPABACIAiXSWACCCAAhIgAIiAEIZMgIJDrA9ZGEIAhklADI6Iec2eOfgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (E)-2-[(1S,6R,7S,8aS)-6-ethyl-2'-oxo-spiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indoline]-7-yl]-3-methoxy-prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-[(3S,6'R,7'S,8'aS)-6'-ethyl-2-oxo-7'-spiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]yl]-3-methoxy-2-propenoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (<I>E</I>)-2-[(3<I>S</I>,6&apos;<I>R</I>,7&apos;<I>S</I>,8&apos;<I>a</I><I>S</I>)-6&apos;-ethyl-2-oxospiro[1<I>H</I>-indole-3,1&apos;-3,5,6,7,8,8<I>a</I>-hexahydro-2<I>H</I>-indolizine]-7&apos;-yl]-3-methoxyprop-2-enoate

> <PUBCHEM_IUPAC_NAME>
methyl (E)-2-[(3S,6'R,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (E)-2-[(3S,6'R,7'S,8'aS)-6'-ethyl-2-oxidanylidene-spiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxy-prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-2-[(3S,6'R,7'S,8'aS)-6'-ethyl-2-keto-spiro[indoline-3,1'-indolizidine]-7'-yl]-3-methoxy-acrylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DAXYUDFNWXHGBE-VKCGGMIFSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
384.20490738

> <PUBCHEM_MOLECULAR_FORMULA>
C22H28N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
384.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C4=CC=CC=C4NC3=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H]1CN2CC[C@@]3([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)C4=CC=CC=C4NC3=O

> <PUBCHEM_CACTVS_TPSA>
67.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.20490738

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  19  6
12  17  5
15  18  8
15  20  8
18  22  8
20  25  8
22  26  8
25  26  8
7  29  5
8  10  5

$$$$