5479065
  -OEChem-10112120562D

 43 47  0     1  0  0  0  0  0999 V2000
    7.1377   -2.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6079    0.4635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6079    2.1400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9116   -1.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7037    1.7927    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.2596    0.3018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1256    1.8018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1256    0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    0.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3935    0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2596    2.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9728    1.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3935    1.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2435   -0.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0356    0.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4996    0.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9116    2.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4996    2.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1415   -1.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0436   -0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935    0.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935    1.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0018   -2.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5506    2.5379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4617    0.8468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6481    0.8569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6581    2.7767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8610    2.7767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7812    2.0570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3664    1.3384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7030   -1.0435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5689    0.6111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5068   -0.3529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5180    2.6419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405    3.3773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3051    2.8997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5068    2.9564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    1.7165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6897   -3.3066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5375   -3.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3138   -2.2351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 24  1  0  0  0  0
  2 21  1  0  0  0  0
  2 23  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 20  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  6  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  6  0  0  0
  8 15  2  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  2  0  0  0  0
 14 32  1  0  0  0  0
 15 20  1  0  0  0  0
 15 33  1  0  0  0  0
 16 21  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 22  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  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
M  END
> <PUBCHEM_COMPOUND_CID>
5479065

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
641

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAASAAAAA8YIEAAAAWAEjBAAAAHgAAAAAADizBmAcyDoMABACIAqBSAAKCCAAgIAAAiABOiMgdJiKEsR+kMCIkwBGOqYeQ0PMPoAABAAAQQABQAAaAACCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,12S)-16-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),9,13,16-pentaen-15-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,12S)-16-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.5.3.01,13.02,10.04,8]eicosa-2,4(8),9,13,16-pentaen-15-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,12<I>S</I>)-16-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.5.3.0<SUP>1,13</SUP>.0<SUP>2,10</SUP>.0<SUP>4,8</SUP>]icosa-2,4(8),9,13,16-pentaen-15-one

> <PUBCHEM_IUPAC_NAME>
(1S,12S)-16-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),9,13,16-pentaen-15-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,12S)-16-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),9,13,16-pentaen-15-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,12S)-16-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.5.3.01,13.02,10.04,8]eicosa-2,4(8),9,13,16-pentaen-15-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19NO4/c1-20-4-3-19-9-18(22-2)15(21)7-13(19)14(20)5-11-6-16-17(8-12(11)19)24-10-23-16/h6-9,14H,3-5,10H2,1-2H3/t14-,19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HTAGIZQYGRLQQX-LIRRHRJNSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
325.13140809

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
325.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC23C=C(C(=O)C=C2C1CC4=CC5=C(C=C34)OCO5)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CC[C@@]23C=C(C(=O)C=C2[C@@H]1CC4=CC5=C(C=C34)OCO5)OC

> <PUBCHEM_CACTVS_TPSA>
48

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
325.13140809

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
10  13  8
10  16  8
13  18  8
16  21  8
18  22  8
21  22  8
6  14  6
7  25  6

$$$$
