5281744
  -OEChem-04262411382D

 48 50  0     1  0  0  0  0  0999 V2000
    4.5787    0.5343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1188    0.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8496   -2.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9848   -1.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4969   -2.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4255    2.9785    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.4255    2.0008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5787    1.5120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8842    2.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4056    3.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2721    1.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3609    3.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9692    2.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2721    0.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2721   -1.4210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -0.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1188   -0.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5787   -1.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4255   -0.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5309   -2.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4255    0.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4255    1.1508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7721    1.2438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    2.8409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4329    2.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198    3.8047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8529    3.5039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8976    3.5550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1190    3.8155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5892    2.4420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6615    0.6420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601   -0.0483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802   -1.8959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9772   -1.8960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9133   -2.4410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4769   -3.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2319   -2.3814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624    0.3778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8885    0.3778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.3952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.4691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6573   -3.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  2  0  0  0  0
 17  4  1  6  0  0  0
  4 42  1  0  0  0  0
  5 19  2  0  0  0  0
  6 22  1  0  0  0  0
  6 48  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  1  0  0  0
  9 10  1  0  0  0  0
  9 27  1  1  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  2  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 24  2  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281744

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
667

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbMYPYbBxMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,4Z,7S,17R)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methylene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,4Z,7S,17R)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methylene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,4<I>Z</I>,7<I>S</I>,17<I>R</I>)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.0<SUP>14,17</SUP>]heptadec-11-ene-3,8-dione

> <PUBCHEM_IUPAC_NAME>
(1R,4Z,7S,17R)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,4Z,7S,17R)-4-ethylidene-7-(hydroxymethyl)-6-methylidene-7-oxidanyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,4Z,7S,17R)-4-ethylidene-7-hydroxy-6-methylene-7-methylol-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3-/t14-,15-,18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SVCNNZDUGWLODJ-RAYFHMIRSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
349.15253745

> <PUBCHEM_MOLECULAR_FORMULA>
C18H23NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
349.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O

> <PUBCHEM_CACTVS_TPSA>
96.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
349.15253745

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
17  4  6
8  26  5
9  27  5

$$$$