308835
  -OEChem-06201308262D

 40 42  0     1  0  0  0  0  0999 V2000
    3.9422    2.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0562    0.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745   -0.1481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188    1.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5562    2.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9524   -1.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364   -0.7368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1450   -2.3977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1552    0.9557    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4027    0.2355    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9327    1.9306    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4050    0.5349    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1732    1.5504    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5562    2.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9572    0.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1797    1.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9113   -1.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7097    0.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1702    2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7074    0.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9392    1.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2523    0.3433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9522   -0.1906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7545    2.5245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122    0.7165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0387    2.1556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6942    3.3169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976    2.9814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2310   -0.9127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0814    0.0323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5648   -0.3673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    2.9602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8644    3.4296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950    2.6890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3012    2.8589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1602    0.1114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5309    1.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6955   -2.8246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396   -2.5736    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 31  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 17  1  0  0  0  0
  7 30  1  0  0  0  0
  8 17  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
308835

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
409

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAABIAAAAABAAAAHgAQCAAACDzxkAczDoLABgCIACBCEAACCAAgIAAIiIAOiIifNiKEsRqneCKn1hMfqAfgYAwAAAAAAAAAQAAAAAAAAACAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2-hydroxy-3-methoxy-1,2,3,4a,5,11a-hexahydropyrano[3,2-b][1,5]benzodioxepin-1-yl)urea

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2-hydroxy-3-methoxy-1,2,3,4a,5,11a-hexahydropyrano[3,2-b][1,5]benzodioxepin-1-yl)urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18N2O6/c1-19-13-11(17)10(16-14(15)18)12-9(22-13)6-20-7-4-2-3-5-8(7)21-12/h2-5,9-13,17H,6H2,1H3,(H3,15,16,18)

> <PUBCHEM_IUPAC_INCHIKEY>
TVTOUVGXYCNZGO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.4

> <PUBCHEM_EXACT_MASS>
310.116486

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
310.30252

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1C(C(C2C(O1)COC3=CC=CC=C3O2)NC(=O)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1C(C(C2C(O1)COC3=CC=CC=C3O2)NC(=O)N)O

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.116486

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  3
15  16  8
15  18  8
16  20  8
18  21  8
9  2  3
20  22  8
21  22  8
12  3  3
13  4  3
10  7  3

$$$$