45479888
  -OEChem-05052416582D

 51 54  0     1  0  0  0  0  0999 V2000
    7.9841    9.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8781    8.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3701    8.1277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7541    9.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8298    0.5033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2361    6.6277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5137    4.3271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8781    8.1345    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9681    7.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1021    6.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1021    8.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991    5.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9681    6.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9042    5.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    5.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2361    7.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3681    7.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0860    9.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8862    9.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4677    4.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8581    6.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0990    3.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144    2.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456    2.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2409    1.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3136    1.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1336    6.4614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626    5.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    6.3177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8384    6.8588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8476    7.6558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8680    9.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4769    9.0537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    4.0567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3248    6.7188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5419    5.8693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3914    6.0864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1818    7.5825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9971    2.2358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3615    2.5864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6796    1.0262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1919    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    5.8933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    4.8194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    5.0463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  1  0  0  0  0
  2 43  1  0  0  0  0
  3 18  2  0  0  0  0
  4 21  2  0  0  0  0
  5 28  1  0  0  0  0
  5 47  1  0  0  0  0
  6 31  1  0  0  0  0
  6 51  1  0  0  0  0
  7 31  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  9 17  1  0  0  0  0
  9 25  2  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 44  1  0  0  0  0
 27 29  2  0  0  0  0
 27 45  1  0  0  0  0
 28 29  1  0  0  0  0
 29 46  1  0  0  0  0
 30 31  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45479888

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
805

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8QIEAAAAAAFix8AAAHgAACAAADEzhngYyzvMIFgCoAyXyXAKCgCAhIiAImCF+bNgJZvbC8ZOWcAhm5hHL+QewwPAOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
acetic acid;19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid;19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
acetic acid;19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0<SUP>2,11</SUP>.0<SUP>4,9</SUP>.0<SUP>15,20</SUP>]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione

> <PUBCHEM_IUPAC_NAME>
acetic acid;19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethanoic acid;19-ethyl-7,19-bis(oxidanyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid;19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H16N2O5.C2H4O2/c1-2-20(26)14-7-16-17-11(5-10-6-12(23)3-4-15(10)21-17)8-22(16)18(24)13(14)9-27-19(20)25;1-2(3)4/h3-7,23,26H,2,8-9H2,1H3;1H3,(H,3,4)

> <PUBCHEM_IUPAC_INCHIKEY>
FHQGYNWVEJPAPK-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
424.12705098

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20N2O7

> <PUBCHEM_MOLECULAR_WEIGHT>
424.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)O)O.CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)O)O.CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
137

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.12705098

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
11  15  8
12  15  8
13  18  8
16  17  8
16  22  8
10  2  3
22  24  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
8  12  8
8  18  8
9  17  8
9  25  8

$$$$