15051752
  -OEChem-04232419262D

 60 63  0     1  0  0  0  0  0999 V2000
    4.2015    2.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4205   -0.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8943   -2.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1018   -1.0843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1525   -2.3382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6574    2.2572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3071    3.3420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1080   -3.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7259   -0.4823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5592   -1.1070    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.9381    1.1634    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.8377   -3.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583   -0.6682    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6292   -0.1090    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6793    0.1975    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9049    0.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9510   -0.5972    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -1.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7281    0.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3698    0.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0033   -1.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7543   -0.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0127    1.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3333   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0428    1.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4160    0.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6691    2.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4271   -2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9467   -3.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0877   -1.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4352   -2.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2837    3.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9334    4.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7746   -1.2014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0187   -0.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8998    1.4722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906    0.9361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5174   -0.8493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -1.5893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533   -2.4500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5140   -2.2827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3879   -1.5202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8220   -2.1887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7838    2.3615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0280    0.5584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0563    2.5044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650   -1.6254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652   -2.4494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891   -2.7492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8701   -4.1216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3576   -3.1647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -2.4053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6507   -2.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0166   -1.9743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7670    2.6484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6720    3.5201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8003    3.4251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4168    3.7332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3218    4.6049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4501    4.5099    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 24  1  0  0  0  0
  3 21  1  0  0  0  0
  3 29  1  0  0  0  0
  4 22  1  0  0  0  0
  4 30  1  0  0  0  0
  5 24  2  0  0  0  0
  6 27  1  0  0  0  0
  6 32  1  0  0  0  0
  7 27  1  0  0  0  0
  7 33  1  0  0  0  0
  8 29  2  0  0  0  0
  9 30  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 12 29  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  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
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 26  2  0  0  0  0
 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 28  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
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 30 31  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15051752

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
793

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAAAAAAAAAAAFgAAAAAAAAA8WIAABYAWAACxAAAAHgAUAAAADSzxmAcyzoNQBACIAiTSWACCCAAhIgAgiAAObIkeZiLE8Zu/OijnwBnc6Afw0PMOwAABQgAKAACAAAKEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[9-acetoxy-8-(carbamoyloxymethyl)-4-(dimethoxymethyl)-11-methyl-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 [9-acetyloxy-8-(carbamoyloxymethyl)-4-(dimethoxymethyl)-11-methyl-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>
[9-acetyloxy-8-(carbamoyloxymethyl)-4-(dimethoxymethyl)-11-methyl-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>
[9-acetyloxy-8-(carbamoyloxymethyl)-4-(dimethoxymethyl)-11-methyl-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)-4-(dimethoxymethyl)-11-methyl-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-8-(carbamoyloxymethyl)-4-(dimethoxymethyl)-11-methyl-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/C21H27N3O9/c1-10(25)31-16-7-12(19(28-4)29-5)6-14-17(16)13(9-30-20(22)27)21(32-11(2)26)18-15(23(18)3)8-24(14)33-21/h6-7,13,15,18-19H,8-9H2,1-5H3,(H2,22,27)

> <PUBCHEM_IUPAC_INCHIKEY>
GSOHYQKBPVNCBY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
465.17472945

> <PUBCHEM_MOLECULAR_FORMULA>
C21H27N3O9

> <PUBCHEM_MOLECULAR_WEIGHT>
465.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1=CC(=CC2=C1C(C3(C4C(N4C)CN2O3)OC(=O)C)COC(=O)N)C(OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC1=CC(=CC2=C1C(C3(C4C(N4C)CN2O3)OC(=O)C)COC(=O)N)C(OC)OC

> <PUBCHEM_CACTVS_TPSA>
139

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
465.17472945

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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
19  20  8
19  22  8
15  2  3
20  23  8
22  26  8
23  25  8
25  26  8

$$$$