70673741
  -OEChem-05062412392D

 52 56  0     1  0  0  0  0  0999 V2000
    6.3264   -2.7608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3868   -3.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -4.1842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4466   -5.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1112   -5.6405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5083    5.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322   -0.2318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962    1.3431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3343   -2.6352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6270   -1.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5972   -2.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4210   -0.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510   -1.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0417   -0.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9957   -1.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6302    0.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7642    1.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555   -2.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3430   -4.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8055   -0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7642    2.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6302    2.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962    2.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0005   -5.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6141    3.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4062    2.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5122    4.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4142    3.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8413   -5.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7698   -3.3804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -2.4505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6165   -1.6836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6576   -0.8861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6617    1.1768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906    0.3652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6182   -2.4332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294   -3.2008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4065   -0.8162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6532   -0.3674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2045   -1.1207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7013   -2.2670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272    2.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0736    4.1884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9395    2.5337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9524    4.1994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5056   -6.2457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3626   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1769   -5.2031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440    5.7244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  1 44  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
 12  3  1  1  0  0  0
  3 27  1  0  0  0  0
  4 18  2  0  0  0  0
  5 22  2  0  0  0  0
  6 27  2  0  0  0  0
  7 30  1  0  0  0  0
  7 52  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 26  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 22  1  0  0  0  0
 12 33  1  0  0  0  0
 13 18  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  2  0  0  0  0
 14 19  1  0  0  0  0
 15 23  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 19 20  2  0  0  0  0
 20 24  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 32  1  0  0  0  0
 28 30  2  0  0  0  0
 28 46  1  0  0  0  0
 29 31  2  0  0  0  0
 29 47  1  0  0  0  0
 30 31  1  0  0  0  0
 31 48  1  0  0  0  0
 32 49  1  0  0  0  0
 32 50  1  0  0  0  0
 32 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70673741

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
927

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8QIAABAAAAFix8AAAHgAACAAADFzhngYyzvMIFgCoAyXyXAKCgCAhIiAImCF+bNgJZvbC8ZeWcAhn5hHL+Qe4wPAOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(19R,20S)-20-ethyl-7,20-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-19-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(19R,20S)-20-ethyl-7,20-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-19-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(19<I>R</I>,20<I>S</I>)-20-ethyl-7,20-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.0<SUP>2,11</SUP>.0<SUP>4,9</SUP>.0<SUP>15,21</SUP>]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-19-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[(19R,20S)-20-ethyl-7,20-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-19-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(19R,20S)-20-ethyl-7,20-bis(oxidanyl)-14,18-bis(oxidanylidene)-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-19-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(19R,20S)-20-ethyl-7,20-dihydroxy-14,18-diketo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-19-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H20N2O7/c1-3-23(30)16-8-18-19-13(6-12-7-14(27)4-5-17(12)24-19)9-25(18)21(28)15(16)10-31-22(29)20(23)32-11(2)26/h4-8,20,27,30H,3,9-10H2,1-2H3/t20-,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YSCCNXHKOJAFOD-REWPJTCUSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
436.12705098

> <PUBCHEM_MOLECULAR_FORMULA>
C23H20N2O7

> <PUBCHEM_MOLECULAR_WEIGHT>
436.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1(C(C(=O)OCC2=C1C=C3C4=C(CN3C2=O)C=C5C=C(C=CC5=N4)O)OC(=O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@]1([C@H](C(=O)OCC2=C1C=C3C4=C(CN3C2=O)C=C5C=C(C=CC5=N4)O)OC(=O)C)O

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.12705098

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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  13  8
11  16  8
13  18  8
14  16  8
19  20  8
20  24  8
24  25  8
25  26  8
25  28  8
26  29  8
28  30  8
29  31  8
12  3  5
30  31  8
8  14  8
8  18  8
9  19  8
9  26  8

$$$$