138911440
  -OEChem-04292400022D

 43 47  0     0  0  0  0  0  0999 V2000
   10.8248   -1.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3729   -2.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5246    2.8617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6874   -1.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.2187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4070    1.3271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2730    1.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390    1.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4070    0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390    0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2730   -0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5130    1.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5130   -0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6070    0.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6070    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0490   -0.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2570   -1.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0571   -1.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1550   -1.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6758   -0.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6758    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4028   -2.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8272   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6716    2.3021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8745    2.3021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7496    1.2195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3511    1.9098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5202   -0.8275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5824    0.1365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7165   -1.5181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6830    2.5248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    1.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2741   -3.4682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9924   -3.0535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5110   -1.2272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2939   -2.0767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1434   -2.2938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    0.8161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.5859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -0.2602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 19  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  2  0  0  0  0
  4 20  1  0  0  0  0
  4 25  1  0  0  0  0
  5 22  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
138911440

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
607

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAASAAAAA8YIEAAAAAAEixQAAAHgAAAAAADAzBmAcyDoMABACIAiVSUACCCAAkIgAIiAEOjMgdJjKEtRukMSpkxhGOqYe63LLOoAABAAAYQABAAAIAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one

> <PUBCHEM_IUPAC_CAS_NAME>
18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]heneicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.0<SUP>2,10</SUP>.0<SUP>4,8</SUP>.0<SUP>15,20</SUP>]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one

> <PUBCHEM_IUPAC_NAME>
18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]heneicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17NO5/c1-23-16-4-3-12-14(19(16)24-2)8-15-13-9-18-17(25-10-26-18)7-11(13)5-6-21(15)20(12)22/h3-4,7-9H,5-6,10H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
KATKZQUZLDDMQJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
351.11067264

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
351.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C2=C(C=C1)C(=O)N3CCC4=CC5=C(C=C4C3=C2)OCO5)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C2=C(C=C1)C(=O)N3CCC4=CC5=C(C=C4C3=C2)OCO5)OC

> <PUBCHEM_CACTVS_TPSA>
57.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
351.11067264

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
10  11  8
10  16  8
11  17  8
12  15  8
13  14  8
14  15  8
14  20  8
15  21  8
16  18  8
17  19  8
18  19  8
20  22  8
21  23  8
22  23  8
6  12  8
6  9  8
9  13  8

$$$$
