15051744
  -OEChem-04262423552D

 55 58  0     1  0  0  0  0  0999 V2000
    5.1991    1.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -1.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359   -3.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0994   -1.7277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428   -2.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6549    1.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3047    2.6986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235   -1.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568   -1.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9357    0.5200    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.4558   -1.3116    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6268   -0.7524    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6769   -0.4459    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9024    0.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9485   -1.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9976   -2.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3673    0.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7257   -0.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4932   -2.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0103    1.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7519   -0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769   -2.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0403    0.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4136    0.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6666    1.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9698   -3.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0852   -1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4328   -2.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2812    2.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9310    3.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7721   -1.8448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162   -0.6446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    0.8289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881    0.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432   -1.8912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815   -2.4664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9568   -3.1281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2117   -2.6316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1123   -2.0468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814    1.7181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0256   -0.0849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0550    2.2498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5314   -2.6465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5314   -3.5233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4082   -3.5233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8514   -3.0486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6483   -3.4145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141   -2.6177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7646    2.0051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6696    2.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7979    2.7817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4143    3.0899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3193    3.9615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4477    3.8665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
  3 16  2  0  0  0  0
  4 22  1  0  0  0  0
  4 28  1  0  0  0  0
  5 23  2  0  0  0  0
  6 26  1  0  0  0  0
  6 30  1  0  0  0  0
  7 26  1  0  0  0  0
  7 31  1  0  0  0  0
  8 28  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 24  2  0  0  0  0
 21 41  1  0  0  0  0
 22 25  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 29  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
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15051744

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
798

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAAAAAAAAAAAFgAAAAAAAAA8WIAABYAWAACxAAAAHgAEAAAADCzxmAcyzoMQBACIAiXSWACCCAAhIgAgiAAObIgeZiLE8Zu3Oijmxhnc6Afw0PMOQAABQgAKAACAAAKEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[9-acetoxy-11-acetyl-4-(dimethoxymethyl)-8-methylene-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-4-(dimethoxymethyl)-8-methylene-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-4-(dimethoxymethyl)-8-methylidene-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-4-(dimethoxymethyl)-8-methylidene-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-4-(dimethoxymethyl)-11-ethanoyl-8-methylidene-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-4-(dimethoxymethyl)-8-methylene-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/C21H24N2O8/c1-10-18-15(7-14(20(27-5)28-6)8-17(18)29-12(3)25)22-9-16-19(23(16)11(2)24)21(10,31-22)30-13(4)26/h7-8,16,19-20H,1,9H2,2-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
FIODMUOASPYFAX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
432.15326573

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24N2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
432.4

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

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

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.15326573

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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  1  3
12  14  3
17  18  8
17  21  8
18  22  8
21  24  8
22  25  8
24  25  8
11  9  3

$$$$