167996066
  -OEChem-04292400322D

 53 55  0     1  0  0  0  0  0999 V2000
    4.2496    0.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0754    3.8897    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.7897   -0.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.4569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6501   -2.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6557   -1.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4254   -3.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0964    2.8899    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    5.0964    1.9122    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2496    1.4234    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0765    3.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551    2.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0318    3.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9430    1.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    2.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9430    0.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9430   -1.5096    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7897   -1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2496   -1.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0964   -1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6842   -2.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0964   -0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370   -2.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3914   -3.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0985   -3.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0964    1.2922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6613    1.2278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2907    3.7161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238    3.4153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0815    2.7523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1038    1.9270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5685    3.4664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7900    3.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2601    2.3534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324    0.5534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7310   -0.1369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8511   -1.9845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481   -1.9845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0853   -2.3150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5237   -3.0744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2831   -2.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6333    0.2893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5594    0.2892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9170   -2.5208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370   -3.1408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1570   -2.5208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6601   -4.3281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5369   -4.3281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5369   -3.4513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  1  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 17  2  0  0  0  0
  5 19  1  0  0  0  0
  5 27  1  0  0  0  0
  6 20  2  0  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 18 24  2  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 25  2  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  CHG  2   2  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
167996066

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
798

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAEAAAADHzhgAYCCAMQBACIAiDSCAKAAAAgAAAgCAFIAEgDBBIAoQQHEAAGwACaIYPYbBxMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(4E)-4-ethylidene-7-methyl-6-methylene-14-oxido-3,8-dioxo-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(4E)-4-ethylidene-7-methyl-6-methylene-14-oxido-3,8-dioxo-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(4<I>E</I>)-4-ethylidene-7-methyl-6-methylidene-14-oxido-3,8-dioxo-2,9-dioxa-14-azoniatricyclo[9.5.1.0<SUP>14,17</SUP>]heptadec-11-en-7-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[(4E)-4-ethylidene-7-methyl-6-methylidene-14-oxido-3,8-dioxo-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(4E)-4-ethylidene-7-methyl-6-methylidene-14-oxidanidyl-3,8-bis(oxidanylidene)-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(4E)-4-ethylidene-3,8-diketo-7-methyl-6-methylene-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25NO7/c1-5-14-10-12(2)20(4,28-13(3)22)19(24)26-11-15-6-8-21(25)9-7-16(17(15)21)27-18(14)23/h5-6,16-17H,2,7-11H2,1,3-4H3/b14-5+

> <PUBCHEM_IUPAC_INCHIKEY>
VUEKZTPMPCTKDK-LHHJGKSTSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
391.16310214

> <PUBCHEM_MOLECULAR_FORMULA>
C20H25NO7

> <PUBCHEM_MOLECULAR_WEIGHT>
391.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=C1CC(=C)C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(C)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C/1\CC(=C)C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(C)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
97

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
391.16310214

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  3
19  23  3
8  2  3
9  14  3

$$$$
