177015
  -OEChem-05082413422D

 53 58  0     1  0  0  0  0  0999 V2000
    3.7319    0.3400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1572    3.5673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7119    4.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1581   -3.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6526   -4.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486   -1.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2342    0.3368    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.5021    0.3368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3682   -0.1632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5921   -0.1700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5021    1.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3842   -1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5841   -1.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361    0.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862   -1.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3682    1.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2342    1.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5921    1.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3361   -1.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1002   -0.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3842    2.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4778   -2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3529   -2.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862    3.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5841    2.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4174   -3.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7426    4.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7261   -4.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1075   -0.5825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522   -0.4748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9741   -1.1008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3705   -1.7937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9461    1.3738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0992    1.1468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3261    0.2999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8448    1.2292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4462    1.9194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0588    1.5275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8670   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7902   -0.7001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6371   -0.4732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4102    0.3738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9397   -3.1253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460    3.1932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3336    4.7033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6185    5.1235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6021   -5.1235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3172   -4.7033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162    0.8933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667    0.6762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6838   -0.1733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  1 27  1  0  0  0  0
  2 21  1  0  0  0  0
  2 28  1  0  0  0  0
  3 24  1  0  0  0  0
  3 28  1  0  0  0  0
  4 23  1  0  0  0  0
  4 29  1  0  0  0  0
  5 26  1  0  0  0  0
  5 29  1  0  0  0  0
  6 27  2  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  1  0  0  0
  9 12  1  0  0  0  0
  9 31  1  1  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  2  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 22  2  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 25  2  0  0  0  0
 18 40  1  0  0  0  0
 19 23  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 24  2  0  0  0  0
 22 26  1  0  0  0  0
 22 45  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  1  0  0  0  0
 25 46  1  0  0  0  0
 27 30  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
177015

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
703

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAASJAAAA8YMEAAAAAAEjxQAAAHgAAAAAADjzhmAcyDoMABACIAiDSCACCCAAgIAAIiAAOjIgdJiKEsRumMCpmwBGOqAew8P8PoAABAAAYQADAAAaEADSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R,12S,13R)-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(1R,12S,13R)-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>R</I>,12<I>S</I>,13<I>R</I>)-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0<SUP>2,10</SUP>.0<SUP>4,8</SUP>.0<SUP>14,22</SUP>.0<SUP>17,21</SUP>]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[(1R,12S,13R)-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1R,12S,13R)-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(1R,12S,13R)-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H23NO6/c1-12(25)30-20-7-13-6-18-19(28-10-27-18)8-14(13)22-23(20,2)16-4-5-17-21(29-11-26-17)15(16)9-24(22)3/h4-6,8,20,22H,7,9-11H2,1-3H3/t20-,22+,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PUHCFWFODBLSAP-WWNPGLIZSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
409.15253745

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
409.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1CC2=CC3=C(C=C2C4C1(C5=C(CN4C)C6=C(C=C5)OCO6)C)OCO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)O[C@H]1CC2=CC3=C(C=C2[C@@H]4[C@]1(C5=C(CN4C)C6=C(C=C5)OCO6)C)OCO3

> <PUBCHEM_CACTVS_TPSA>
66.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.15253745

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
10  1  6
11  16  8
11  18  8
12  15  8
12  19  8
15  22  8
16  21  8
18  25  8
19  23  8
21  24  8
22  26  8
23  26  8
24  25  8
8  14  5
9  31  5

$$$$