54692216
  -OEChem-05132411002D

 58 61  0     1  0  0  0  0  0999 V2000
    3.9859    3.2097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7751    2.1308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9754    0.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8387   -0.9629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9433   -2.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4508    3.3232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0192    3.5208    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7603    2.5549    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2825    4.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5393    1.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0320    1.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2780    4.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8092    2.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103    2.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9954    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4827    0.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0844    0.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7671    1.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500    0.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865    0.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2457    0.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2980   -0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4594   -1.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5684   -0.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5117   -2.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297   -1.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6730   -2.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7820   -2.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9957   -3.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570   -4.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2626    2.9184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6004    5.0358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6694    4.5954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8768    4.3263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384    5.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6791    4.6472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5154    3.8242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3331    4.6818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4755    4.4995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0007    0.3084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572    2.1589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092   -0.4333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1282    0.4982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6933    0.4985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0078   -0.3115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8504   -1.0631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5359   -0.2531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0641   -2.6064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055   -3.4887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2379   -4.5295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998   -3.8193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6623   -0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800   -1.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3377   -2.0275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193   -3.9835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6370   -4.8411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947   -5.0234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  1  0  0  0  0
  3 46  1  0  0  0  0
  4 26  1  0  0  0  0
  4 30  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  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
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 14 18  2  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  2  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  2  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 48  1  0  0  0  0
 25 27  2  0  0  0  0
 25 49  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 50  1  0  0  0  0
 29 31  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54692216

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
733

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAA8aIEAAAAWAACRQAAAHgAACAAADQyhmAYyBoMABgCIAiFSEACCCAAgIAAIiAEOiMgNJjKEsRqOOCKkxhGKuQeY3fPeoAABAAAIQABAAAIAABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(12Z)-12-[(E)-3-(4-ethoxy-3-methoxy-phenyl)-1-hydroxy-prop-2-enylidene]-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

> <PUBCHEM_IUPAC_CAS_NAME>
(12Z)-12-[(E)-3-(4-ethoxy-3-methoxyphenyl)-1-hydroxyprop-2-enylidene]-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(12<I>Z</I>)-12-[(<I>E</I>)-3-(4-ethoxy-3-methoxyphenyl)-1-hydroxyprop-2-enylidene]-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.0<SUP>2,7</SUP>]trideca-2,4,6-trien-11-one

> <PUBCHEM_IUPAC_NAME>
(12Z)-12-[(E)-3-(4-ethoxy-3-methoxyphenyl)-1-hydroxyprop-2-enylidene]-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(12Z)-12-[(E)-3-(4-ethoxy-3-methoxy-phenyl)-1-oxidanyl-prop-2-enylidene]-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(12Z)-12-[(E)-3-(4-ethoxy-3-methoxy-phenyl)-1-hydroxy-prop-2-enylidene]-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H27NO5/c1-5-30-21-13-11-16(14-22(21)29-4)10-12-19(27)23-18-15-25(2,26(3)24(23)28)31-20-9-7-6-8-17(18)20/h6-14,18,27H,5,15H2,1-4H3/b12-10+,23-19-

> <PUBCHEM_IUPAC_INCHIKEY>
VFDDAIZJNOTMLC-FTRANCOISA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
421.18892296

> <PUBCHEM_MOLECULAR_FORMULA>
C25H27NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
421.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C(C=C(C=C1)C=CC(=C2C3CC(N(C2=O)C)(OC4=CC=CC=C34)C)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C(C=C(C=C1)/C=C/C(=C/2\C3CC(N(C2=O)C)(OC4=CC=CC=C34)C)/O)OC

> <PUBCHEM_CACTVS_TPSA>
68.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
421.18892296

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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  14  8
10  16  8
14  18  8
16  19  8
18  20  8
19  20  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
7  12  3
8  9  3

$$$$