160503
  -OEChem-04292400112D

 39 43  0     1  0  0  0  0  0999 V2000
    6.9742    1.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9742    3.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2151   -2.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    1.8681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3859    1.3398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2959    1.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3779    0.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1619    1.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2959    2.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4377    3.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2799   -0.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5722    2.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1780    0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0279    1.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1619    3.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0279    2.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716   -1.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1299   -0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112   -1.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5578    2.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1466   -1.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0830   -3.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402    0.9318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678    0.4090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643   -0.2838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8387    3.8164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0436    3.8223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704    3.4457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594    2.7651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1619    3.9667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334   -1.6155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6608    0.1048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0186    1.9320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0186    2.7614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6871   -1.6041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751   -3.8848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6211   -3.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3909   -2.8086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 20  1  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  6  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 21  2  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
160503

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
431

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAASAAAAA8YMEAAAAAAEjxQAAAHgAQAAAADCzBmAcyDoLABACAAiBCAACCCAAgIAAIiIAOjIgdJiKEsRukMCpk0BGOqAew0PMOoAADAAAYQADQAAaAADSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(12R)-16-methoxy-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>
(12R)-16-methoxy-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>
(12<I>R</I>)-16-methoxy-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>
(12R)-16-methoxy-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>
(12R)-16-methoxy-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>
(12R)-16-methoxy-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/C18H17NO3/c1-20-12-2-3-13-11(6-12)7-14-16-10(4-5-19-14)8-15-18(17(13)16)22-9-21-15/h2-3,6,8,14,19H,4-5,7,9H2,1H3/t14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RFWCCZDSXIZJMF-CQSZACIVSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
295.12084340

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
295.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)C3=C4C(C2)NCCC4=CC5=C3OCO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)C3=C4[C@@H](C2)NCCC4=CC5=C3OCO5

> <PUBCHEM_CACTVS_TPSA>
39.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
295.12084340

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  13  8
11  17  8
13  18  8
14  16  8
15  16  8
17  19  8
18  21  8
19  21  8
5  23  6
6  8  8
6  9  8
8  14  8
9  15  8

$$$$
