15051724
  -OEChem-04262401042D

 55 58  0     1  0  0  0  0  0999 V2000
    5.1991    2.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -0.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8919   -1.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359   -2.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0994   -0.3938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3840   -1.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6549    2.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1056   -2.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    0.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568   -0.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9357    1.8539    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.8352   -2.8119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4558    0.0223    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6268    0.5815    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6769    0.8880    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9024    1.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9485    0.0934    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7257    0.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3673    1.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9976   -1.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0009   -0.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7519    0.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0103    2.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769   -1.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0403    2.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4136    1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9698   -1.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6666    3.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9442   -2.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0852   -0.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4328   -1.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7721   -0.5109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162    0.6893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    2.1628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881    1.6266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5149   -0.1588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855   -0.8297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8196   -1.4982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814    3.0520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432   -0.5572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815   -1.1325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9568   -1.7942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0256    1.2490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5314   -1.3126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5314   -2.1894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4082   -2.1894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8662    3.6873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1232    3.3988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0432    3.4310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8677   -3.4310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3552   -2.4742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8514   -1.7148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6483   -2.0806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141   -1.2838    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 25  1  0  0  0  0
  3 21  1  0  0  0  0
  3 30  1  0  0  0  0
  4 20  2  0  0  0  0
  5 22  1  0  0  0  0
  5 31  1  0  0  0  0
  6 25  2  0  0  0  0
  7 29  1  0  0  0  0
  7 50  1  0  0  0  0
  8 30  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 30  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  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 27  2  0  0  0  0
 23 26  2  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
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  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>
15051724

> <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>
AAADceB7PAAAAAAAAAAAAAAAFgAAAAAAAAA8WIAABYAWAACxAAAAHgAUCAAADSzhmAYyzoNQBgCIAiXSWACCCAAhIgAgiAAObIkediLE8Zufeijnxhnc+Afw0PMOwAABQgAKAACAAAKEABQAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
DJEWHEQQCGMSSO-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)CO)N(C2)O3)COC(=O)N)OC(=O)C

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

> <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  27  8
23  26  8
26  27  8

$$$$