273033
  -OEChem-04292400162D

 46 50  0     1  0  0  0  0  0999 V2000
    7.3092    1.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    2.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3211    0.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3534   -2.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8816    1.5898    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.7209    1.0616    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6309    1.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7129    0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6309    2.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4969    1.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9072    2.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7727    3.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6149   -0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5130    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3629    1.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4969    3.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3629    2.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4649   -0.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066   -1.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4816   -1.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5462   -2.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8928    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1966   -0.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3649   -3.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1770    0.7640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1028    0.1308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4993   -0.5621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7054    3.1675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2944    2.4868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1737    3.5382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3786    3.5441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4969    3.6884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7073    1.6644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534    0.8251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927    0.5712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0684   -1.8937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5486   -2.7483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    1.6537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    2.4832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8970   -1.0031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7394   -0.7599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4962    0.0825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7450   -3.0756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3721   -3.6884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9849   -3.0613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 23  1  0  0  0  0
  2 17  1  0  0  0  0
  2 23  1  0  0  0  0
  3 19  1  0  0  0  0
  3 24  1  0  0  0  0
  4 21  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
273033

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
502

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAASAAAAA8YMEAAAAAAEjxQAAAHgAAAAAADCzBmAcyDoMABACAAiBCAACCCAAgIAAIiAAOjIgdJiKEsRukMCpkwBGOqAfw8P8OoAADAAAYQADQAAaAADSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
17,18-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene

> <PUBCHEM_IUPAC_CAS_NAME>
17,18-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]eicosa-1(20),2(6),7,14(19),15,17-hexaene

> <PUBCHEM_IUPAC_NAME_MARKUP>
17,18-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0<SUP>2,6</SUP>.0<SUP>8,20</SUP>.0<SUP>14,19</SUP>]icosa-1(20),2(6),7,14(19),15,17-hexaene

> <PUBCHEM_IUPAC_NAME>
17,18-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
17,18-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
17,18-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]eicosa-1(20),2(6),7,14(19),15,17-hexaene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21NO4/c1-21-7-6-12-9-15-20(25-10-24-15)18-16(12)13(21)8-11-4-5-14(22-2)19(23-3)17(11)18/h4-5,9,13H,6-8,10H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
GDVPELGSXTWKDA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
339.14705815

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
339.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC2=CC3=C(C4=C2C1CC5=C4C(=C(C=C5)OC)OC)OCO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCC2=CC3=C(C4=C2C1CC5=C4C(=C(C=C5)OC)OC)OCO3

> <PUBCHEM_CACTVS_TPSA>
40.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.14705815

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  15  8
13  14  8
13  20  8
14  19  8
15  17  8
16  17  8
19  21  8
20  22  8
21  22  8
6  8  3
7  10  8
7  9  8
9  16  8

$$$$
