53702619
  -OEChem-05102418322D

 58 61  0     1  0  0  0  0  0999 V2000
    5.1991    2.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -0.2260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8919   -1.5074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359   -2.2924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0994   -0.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3840   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1056   -3.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    0.0601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2812    3.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568   -0.5646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9357    1.7058    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.8352   -2.9600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6549    2.7996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4558   -0.1258    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6268    0.4334    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6769    0.7399    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9024    1.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9485   -0.0548    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7257    0.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3673    1.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9976   -1.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0009   -1.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7519    0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0103    2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769   -1.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4136    1.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0403    2.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9698   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6666    2.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9442   -2.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0852   -0.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4328   -1.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    3.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7721   -0.6590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162    0.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    2.0146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881    1.4785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5149   -0.3069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855   -0.9778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8196   -1.6463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814    2.9039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432   -0.7054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815   -1.2806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9568   -1.9424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0256    1.1009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5314   -1.4607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5314   -2.3375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4082   -2.3375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4422    3.5302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8677   -3.5792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3552   -2.6223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8514   -1.8629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6483   -2.2287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141   -1.4319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1749    2.8138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8823    3.3319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3642    4.0393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  2 26  1  0  0  0  0
  3 22  1  0  0  0  0
  3 31  1  0  0  0  0
  4 21  2  0  0  0  0
  5 23  1  0  0  0  0
  5 32  1  0  0  0  0
  6 26  2  0  0  0  0
  7 31  2  0  0  0  0
  8 32  2  0  0  0  0
  9 13  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 21  1  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  0  0  0  0
 12 31  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 13 30  2  3  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
 28 30  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
 32 33  1  0  0  0  0
 33 53  1  0  0  0  0
 33 54  1  0  0  0  0
 33 55  1  0  0  0  0
 34 56  1  0  0  0  0
 34 57  1  0  0  0  0
 34 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53702619

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
898

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7vAAAAAAAAAAAAAAAFgAAAAAAAAA8WIAABYAWAACxAAAAHgAUAAAADSzhmAYyzoNQBACoAjXzWACCCAAhIgAgiAAubJkeZqLE8ZufOijnxhnc6Afw0PMOwAABQgAKAACAAAKEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[9-acetoxy-11-acetyl-8-(carbamoyloxymethyl)-4-(methoxyiminomethyl)-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-(methoxyiminomethyl)-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-(methoxyiminomethyl)-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-(methoxyiminomethyl)-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-(methoxyiminomethyl)-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-(methyloximinomethyl)-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/C21H24N4O9/c1-10(26)25-16-8-24-15-5-13(7-23-30-4)6-17(32-11(2)27)18(15)14(9-31-20(22)29)21(34-24,19(16)25)33-12(3)28/h5-7,14,16,19H,8-9H2,1-4H3,(H2,22,29)

> <PUBCHEM_IUPAC_INCHIKEY>
BUYVCLFKWMSKRQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.1

> <PUBCHEM_EXACT_MASS>
476.15432836

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24N4O9

> <PUBCHEM_MOLECULAR_WEIGHT>
476.4

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

> <PUBCHEM_CACTVS_TPSA>
159

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
476.15432836

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  1  3
14  10  3
13  30  1
15  17  3
18  22  3
19  20  8
19  23  8
20  24  8
23  27  8
24  28  8
27  28  8

$$$$