308841
  -OEChem-05241321382D

 42 44  0     1  0  0  0  0  0999 V2000
    4.9548    1.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0688    0.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6871   -0.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314    1.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688    2.3571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042    0.7617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6490   -1.0921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1987   -2.4693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1678    0.6004    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4152   -0.1198    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9453    1.5753    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4176    0.1795    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1858    1.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5688    2.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9698    0.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1923    1.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7304   -0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7223   -0.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0126    2.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9239   -1.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1828    1.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7200    0.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9518    1.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2649   -0.0120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9648   -0.5459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7671    2.1692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    0.3612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513    1.8003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7068    2.9616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0102    2.6261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2436   -1.2680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5773   -0.7226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6176    2.6049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8770    3.0743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076    2.3337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3138    2.5036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1729   -0.2439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5435    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5765   -0.4425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471   -1.3188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   -1.3482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  2  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 32  1  0  0  0  0
  8 20  3  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 21  2  0  0  0  0
 17 24  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  2  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
308841

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
506

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAABIAAAAABAAAAHgAQAAAACDzxkAczDoLABACYACDSCAACCAAgIAAIiIAOiIgfJiKEsRqnOCKn0BEeqAfgYAwAAAAAAAAAQAAAAAAAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[1-(cyanoamino)-3-methoxy-1,2,3,4a,5,11a-hexahydropyrano[3,2-b][1,5]benzodioxepin-2-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [1-(cyanoamino)-3-methoxy-1,2,3,4a,5,11a-hexahydropyrano[3,2-b][1,5]benzodioxepin-2-yl] ester

> <PUBCHEM_IUPAC_NAME>
[1-(cyanoamino)-3-methoxy-1,2,3,4a,5,11a-hexahydropyrano[3,2-b][1,5]benzodioxepin-2-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[1-(cyanoamino)-3-methoxy-1,2,3,4a,5,11a-hexahydropyrano[3,2-b][1,5]benzodioxepin-2-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [1-(cyanoamino)-3-methoxy-1,2,3,4a,5,11a-hexahydropyrano[3,2-b][1,5]benzodioxepin-2-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18N2O6/c1-9(19)22-15-13(18-8-17)14-12(24-16(15)20-2)7-21-10-5-3-4-6-11(10)23-14/h3-6,12-16,18H,7H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
UQVIIZLBKVOTGI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
334.116486

> <PUBCHEM_MOLECULAR_FORMULA>
C16H18N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
334.32392

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1C(C2C(COC3=CC=CC=C3O2)OC1OC)NC#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC1C(C2C(COC3=CC=CC=C3O2)OC1OC)NC#N

> <PUBCHEM_CACTVS_TPSA>
99

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.116486

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
11  14  3
15  16  8
15  18  8
16  21  8
18  22  8
9  2  3
21  23  8
22  23  8
12  3  3
13  4  3
10  7  3

$$$$