11487674
  -OEChem-05042412262D

 53 56  0     1  0  0  0  0  0999 V2000
    5.1991    2.7129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -0.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8919   -1.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359   -2.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0994   -0.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3840   -1.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1056   -3.0262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6549    2.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    0.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568   -0.5401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9357    1.7303    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.8352   -2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4558   -0.1013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6268    0.4579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6769    0.7644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9024    1.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9485   -0.0303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7257    0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3673    1.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9976   -1.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0009   -1.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7519    0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0103    2.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4136    1.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0403    2.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9698   -1.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9442   -2.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6666    2.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0852   -0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4328   -1.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8284   -0.8653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221    0.9332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    2.0391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881    1.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5149   -0.2824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855   -0.9533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8196   -1.6218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814    2.9284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432   -0.6809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815   -1.2561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9568   -1.9179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0256    1.1253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5314   -1.4362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5314   -2.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4082   -2.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4422    3.5547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8677   -3.5547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3552   -2.5978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8514   -1.8384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6483   -2.2043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141   -1.4074    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
 15  2  1  1  0  0  0
  2 25  1  0  0  0  0
  3 21  1  0  0  0  0
  3 29  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  2  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 29  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  6  0  0  0
 14 16  1  0  0  0  0
 14 34  1  6  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  6  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 27  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 44  1  0  0  0  0
 27 30  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
 30 48  1  0  0  0  0
 31 32  1  0  0  0  0
 32 51  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11487674

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
850

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAAAAAAAAAAAFgAAAAAAAAA8WIAABYAWAACxAAAAHgAUAAAADSzhmAYyzoNQBACIAi3S2ACCCAAlIgAgiAEObMkeZjLE9ZufOyjnxhnc6Yf+2POOwAABQgAKAACAAAKEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8R,9R,10S,12S)-9-acetoxy-11-acetyl-8-(carbamoyloxymethyl)-4-formyl-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 [(8R,9R,10S,12S)-11-acetyl-9-acetyloxy-8-(carbamoyloxymethyl)-4-formyl-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>
[(8<I>R</I>,9<I>R</I>,10<I>S</I>,12<I>S</I>)-11-acetyl-9-acetyloxy-8-(carbamoyloxymethyl)-4-formyl-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>
[(8R,9R,10S,12S)-11-acetyl-9-acetyloxy-8-(carbamoyloxymethyl)-4-formyl-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>
[(8R,9R,10S,12S)-9-acetyloxy-8-(aminocarbonyloxymethyl)-11-ethanoyl-4-methanoyl-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 [(8R,9R,10S,12S)-9-acetoxy-11-acetyl-8-(carbamoyloxymethyl)-4-formyl-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/C20H21N3O9/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/h4-5,7,13,15,18H,6,8H2,1-3H3,(H2,21,28)/t13-,15-,18-,20+,23?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FBXPCVIKIBWXAE-DKMNBZSBSA-N

> <PUBCHEM_XLOGP3_AA>
-0.5

> <PUBCHEM_EXACT_MASS>
447.12777926

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21N3O9

> <PUBCHEM_MOLECULAR_WEIGHT>
447.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N1[C@@H]2[C@H]1[C@]3([C@H](C4=C(C=C(C=C4OC(=O)C)C=O)N(C2)O3)COC(=O)N)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
155

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
447.12777926

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
13  33  6
14  34  6
17  21  6
18  19  8
18  22  8
19  23  8
15  2  5
22  26  8
23  27  8
26  27  8

$$$$