193148
  -OEChem-04282423152D

 49 53  0     1  0  0  0  0  0999 V2000
    4.6571   -3.7408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118   -4.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116    3.1265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8149    4.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340   -0.5104    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.8680   -0.0104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0020   -0.5104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7340   -1.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8520    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6440   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020   -1.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680   -2.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6521    1.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7500    1.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360   -0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8841   -3.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000    1.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7584    2.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9860   -3.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0840   -3.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8833    2.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8187    3.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2424   -4.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6790    4.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1286    0.4089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020    0.1096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9461   -2.0930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3446   -1.4028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8486   -0.5889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2557    0.0978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    0.9272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8656    1.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4460    0.5265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990    0.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260   -0.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692    1.2314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5587   -1.7011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2965    2.9517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458   -3.3668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1184   -5.2971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8335   -4.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    4.1336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928    4.7464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    4.1193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9910    4.1539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2147    5.0017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3669    5.2254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 24  1  0  0  0  0
  2 20  1  0  0  0  0
  2 24  1  0  0  0  0
  3 22  1  0  0  0  0
  3 25  1  0  0  0  0
  4 23  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  1  0  0  0
  7 11  1  0  0  0  0
  7 15  1  6  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  2  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 19  2  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  2  0  0  0  0
 18 39  1  0  0  0  0
 19 23  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  2  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
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
193148

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
516

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAASAAAAA8eIEAAAAAAEixQAAAHgAAAAAADSzBmAcyDoMABACAAiBCAACCCAAgIAAIiAAOjIgdJiKEsRukMCpmwBGOqAew0PMOoAABAAAYQABAAAIAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(12S,13R)-16,17-dimethoxy-12-methyl-5,7-dioxa-1-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaene

> <PUBCHEM_IUPAC_CAS_NAME>
(12S,13R)-16,17-dimethoxy-12-methyl-5,7-dioxa-1-azapentacyclo[11.8.0.03,11.04,8.014,19]heneicosa-3(11),4(8),9,14,16,18-hexaene

> <PUBCHEM_IUPAC_NAME_MARKUP>
(12<I>S</I>,13<I>R</I>)-16,17-dimethoxy-12-methyl-5,7-dioxa-1-azapentacyclo[11.8.0.0<SUP>3,11</SUP>.0<SUP>4,8</SUP>.0<SUP>14,19</SUP>]henicosa-3(11),4(8),9,14,16,18-hexaene

> <PUBCHEM_IUPAC_NAME>
(12S,13R)-16,17-dimethoxy-12-methyl-5,7-dioxa-1-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(12S,13R)-16,17-dimethoxy-12-methyl-5,7-dioxa-1-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(12S,13R)-16,17-dimethoxy-12-methyl-5,7-dioxa-1-azapentacyclo[11.8.0.03,11.04,8.014,19]heneicosa-3(11),4(8),9,14,16,18-hexaene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23NO4/c1-12-14-4-5-17-21(26-11-25-17)16(14)10-22-7-6-13-8-18(23-2)19(24-3)9-15(13)20(12)22/h4-5,8-9,12,20H,6-7,10-11H2,1-3H3/t12-,20+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JTZZGWPIBBTYNE-FKIZINRSSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
353.16270821

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
353.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2C3=CC(=C(C=C3CCN2CC4=C1C=CC5=C4OCO5)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1[C@@H]2C3=CC(=C(C=C3CCN2CC4=C1C=CC5=C4OCO5)OC)OC

> <PUBCHEM_CACTVS_TPSA>
40.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.16270821

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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  12  8
11  18  8
12  16  8
14  19  8
16  20  8
17  22  8
18  21  8
19  23  8
20  21  8
22  23  8
6  27  5
7  15  6
9  14  8
9  17  8

$$$$
