60210731
  -OEChem-04262409082D

 50 53  0     1  0  0  0  0  0999 V2000
    6.9102    9.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8042    8.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962    8.1277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6802    9.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7560    0.5033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9348    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7320    5.9348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622    6.6277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4398    4.3271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8043    8.1345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8943    7.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0282    6.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0282    8.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4252    5.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8943    6.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8303    5.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8190    5.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622    7.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2942    7.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0122    9.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8123    9.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    4.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7842    6.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9952    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0251    3.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5406    2.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6717    2.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1670    1.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2398    1.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    5.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0598    6.4614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8887    5.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4312    6.3177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7645    6.8588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7737    7.6558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7942    9.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030    9.0537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7764    4.0567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2509    6.7188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4680    5.8693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    6.0864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1080    7.5825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232    2.2358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2876    2.5864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6057    1.0262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1180    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2460    4.4348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.8148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    4.4348    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
 10  2  1  1  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
  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  CHG  1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
60210731

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
800

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8QIEAAAAAAFix8AAAHgAACAAADEzhngYyzvMIFgCoAyXyXAKCgCAhIiAImCF+bNgJZvbC8ZOWcAhm5hHL+QewwPAOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(19S)-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;acetate

> <PUBCHEM_IUPAC_CAS_NAME>
(19S)-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;acetate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(19<I>S</I>)-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;acetate

> <PUBCHEM_IUPAC_NAME>
(19S)-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;acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(19S)-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;ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(19S)-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;acetate

> <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)/p-1/t20-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
FHQGYNWVEJPAPK-BDQAORGHSA-M

> <PUBCHEM_EXACT_MASS>
423.11922595

> <PUBCHEM_MOLECULAR_FORMULA>
C22H19N2O7-

> <PUBCHEM_MOLECULAR_WEIGHT>
423.4

> <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>
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)O)O.CC(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
140

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
423.11922595

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
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  5
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

$$$$