15051718
  -OEChem-04242412352D

 57 60  0     1  0  0  0  0  0999 V2000
    5.1991    2.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -0.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8919   -2.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359   -2.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0994   -1.0843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6549    2.2572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3047    3.3420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1056   -3.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235   -0.4823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568   -1.1070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9357    1.1634    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.8352   -3.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4558   -0.6682    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6268   -0.1090    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6769    0.1975    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9024    0.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9485   -0.5972    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7257    0.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3673    0.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9976   -1.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0009   -1.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7519   -0.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0103    1.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0403    1.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4136    0.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6666    2.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9442   -3.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0852   -1.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4328   -2.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2812    3.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9310    4.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7721   -1.2014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162   -0.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    1.4722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881    0.9361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5149   -0.8493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855   -1.5202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8196   -2.1887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8564   -1.2069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814    2.3615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432   -1.2478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815   -1.8230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9568   -2.4848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0256    0.5584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0550    2.8931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8677   -4.1216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3552   -3.1647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8514   -2.4053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6483   -2.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141   -1.9743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7646    2.6484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6696    3.5201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7979    3.4251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4143    3.7332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3193    4.6049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4477    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 40  1  0  0  0  0
  3 21  1  0  0  0  0
  3 28  1  0  0  0  0
  4 20  2  0  0  0  0
  5 22  1  0  0  0  0
  5 29  1  0  0  0  0
  6 27  1  0  0  0  0
  6 31  1  0  0  0  0
  7 27  1  0  0  0  0
  7 32  1  0  0  0  0
  8 28  2  0  0  0  0
  9 29  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 28  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  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 26  2  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  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
 29 30  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  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
M  END
> <PUBCHEM_COMPOUND_CID>
15051718

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
777

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAAAAAAAAAAAFgAAAAAAAAA8WIAABYAWAACxAAAAHgAUCAAADSzxmAcyzoNQBgCIAiXSWACCCAAhIgAgiAAObIkeZiLE8Zu+eijnxhnY6Afw0PMOwAABQgAKAACAAAKEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[11-acetyl-8-(carbamoyloxymethyl)-4-(dimethoxymethyl)-9-hydroxy-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-8-(carbamoyloxymethyl)-4-(dimethoxymethyl)-9-hydroxy-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-8-(carbamoyloxymethyl)-4-(dimethoxymethyl)-9-hydroxy-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-8-(carbamoyloxymethyl)-4-(dimethoxymethyl)-9-hydroxy-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>
[8-(aminocarbonyloxymethyl)-4-(dimethoxymethyl)-11-ethanoyl-9-oxidanyl-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 [11-acetyl-8-(carbamoyloxymethyl)-4-(dimethoxymethyl)-9-hydroxy-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/C20H25N3O9/c1-9(24)23-14-7-22-13-5-11(18(28-3)29-4)6-15(31-10(2)25)16(13)12(8-30-19(21)26)20(27,32-22)17(14)23/h5-6,12,14,17-18,27H,7-8H2,1-4H3,(H2,21,26)

> <PUBCHEM_IUPAC_INCHIKEY>
QYBNIPKMQYPZBR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.9

> <PUBCHEM_EXACT_MASS>
451.15907938

> <PUBCHEM_MOLECULAR_FORMULA>
C20H25N3O9

> <PUBCHEM_MOLECULAR_WEIGHT>
451.4

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

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

> <PUBCHEM_CACTVS_TPSA>
150

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
451.15907938

> <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  26  8
23  25  8
25  26  8

$$$$