15051721
  -OEChem-04162413002D

 55 58  0     1  0  0  0  0  0999 V2000
    5.1991    2.2223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -0.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8919   -1.9735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359   -2.7585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0994   -1.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6549    2.3335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1056   -3.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235   -0.4060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9193    4.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568   -1.0307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9357    1.2397    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.8352   -3.4261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4558   -0.5919    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6268   -0.0327    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6769    0.2738    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9024    0.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9485   -0.5209    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7257    0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3673    1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9976   -1.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0009   -1.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7519   -0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0103    1.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0403    1.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4136    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6666    2.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9442   -2.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0852   -1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4328   -2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2812    3.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    2.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7721   -1.1251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162    0.0751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    1.5486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881    1.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5149   -0.7730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855   -1.4439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8196   -2.1124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8564   -1.1306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814    2.4378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432   -1.1715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815   -1.7467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9568   -2.4084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0256    0.6348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8662    3.0731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1232    2.7846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8677   -4.0452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3552   -3.0884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8514   -2.3290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6483   -2.6948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141   -1.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1749    2.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8823    2.8658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3642    3.5732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 40  1  0  0  0  0
  3 21  1  0  0  0  0
  3 28  1  0  0  0  0
  4 20  2  0  0  0  0
  5 22  1  0  0  0  0
  5 29  1  0  0  0  0
  6 27  1  0  0  0  0
  6 31  1  0  0  0  0
  7 28  2  0  0  0  0
  8 29  2  0  0  0  0
  9 31  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 16  1  0  0  0  0
 11 19  1  0  0  0  0
 12 28  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 26  2  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 29 30  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 32  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15051721

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
822

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAAAAAAAAAAAFgAAAAAAAAA8WIAABYAWAACxAAAAHgAUCAAADSzhmAYyzoNQBgCIAiXSWACCCAAhIgAgiAAObIkOZiLE8ZueeijnxhnY6Afw0PMOwAABQgAKAACAAAKEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[6-acetoxy-11-acetyl-8-(carbamoyloxymethyl)-9-hydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-4-yl]methyl acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [11-acetyl-6-acetyloxy-8-(carbamoyloxymethyl)-9-hydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-4-yl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[11-acetyl-6-acetyloxy-8-(carbamoyloxymethyl)-9-hydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.0<SUP>2,7</SUP>.0<SUP>10,12</SUP>]tetradeca-2(7),3,5-trien-4-yl]methyl acetate

> <PUBCHEM_IUPAC_NAME>
[11-acetyl-6-acetyloxy-8-(carbamoyloxymethyl)-9-hydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-4-yl]methyl acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[6-acetyloxy-8-(aminocarbonyloxymethyl)-11-ethanoyl-9-oxidanyl-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-4-yl]methyl ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [6-acetoxy-11-acetyl-8-(carbamoyloxymethyl)-9-hydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-4-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N3O9/c1-9(24)23-15-6-22-14-4-12(7-29-10(2)25)5-16(31-11(3)26)17(14)13(8-30-19(21)27)20(28,32-22)18(15)23/h4-5,13,15,18,28H,6-8H2,1-3H3,(H2,21,27)

> <PUBCHEM_IUPAC_INCHIKEY>
LZRQPWILMNAYSP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.8

> <PUBCHEM_EXACT_MASS>
449.14342932

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23N3O9

> <PUBCHEM_MOLECULAR_WEIGHT>
449.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OC(=O)C)COC(=O)C)N(C2)O3)COC(=O)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OC(=O)C)COC(=O)C)N(C2)O3)COC(=O)N)O

> <PUBCHEM_CACTVS_TPSA>
158

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
449.14342932

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
13  10  3
14  16  3
17  21  3
18  19  8
18  22  8
19  23  8
15  2  3
22  26  8
23  25  8
25  26  8

$$$$