70150320
  -OEChem-05132409152D

 52 56  0     1  0  0  0  0  0999 V2000
    7.5036    5.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3976    3.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    3.4334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2737    4.9786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3494   -4.1909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596   -2.5815    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7556    1.9334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0332   -0.3671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777   -1.6731    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.3977    3.4403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4877    2.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217    1.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0186    1.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217    3.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4237    0.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4125    0.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4877    1.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7556    2.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8876    2.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6056    4.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9872   -0.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4057    4.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5887   -1.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6185   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3777    1.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9915   -0.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1340   -2.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651   -2.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7604   -3.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8332   -3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5734   -1.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9334   -5.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6532    1.7672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821    0.9556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0246    1.6234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3580    2.1646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3672    2.9616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3876    5.0554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9965    4.3595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8444    2.0246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0615    1.1750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9110    1.3922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7014    2.8883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333   -0.1665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5166   -2.4585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8810   -2.1078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1991   -3.6680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316   -2.0870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300   -5.3648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2954   -5.5060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4367   -4.6407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 23  1  0  0  0  0
 11  2  1  1  0  0  0
  2 44  1  0  0  0  0
  3 19  2  0  0  0  0
  4 23  2  0  0  0  0
  5 30  1  0  0  0  0
  5 33  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  9 17  2  0  0  0  0
  9 25  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 18 36  1  0  0  0  0
 20 26  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 27  1  0  0  0  0
 24 25  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 32  2  3  0  0  0
 27 45  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
 33 50  1  0  0  0  0
 33 51  1  0  0  0  0
 33 52  1  0  0  0  0
M  CHG  2   6  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
70150320

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
983

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8QIEAAAAAAFix8AAAHgAECAAADEzhngYyzvMYVgCpAyX2XwKCiCAhIiAImCF+bNgNZvbE8ZuWcChm5hHL+QewwPAOgEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(19S)-19-ethyl-19-hydroxy-7-methoxy-10-(2-nitrovinyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(19S)-19-ethyl-19-hydroxy-7-methoxy-10-(2-nitroethenyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(19<I>S</I>)-19-ethyl-19-hydroxy-7-methoxy-10-(2-nitroethenyl)-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),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

> <PUBCHEM_IUPAC_NAME>
(19S)-19-ethyl-19-hydroxy-7-methoxy-10-(2-nitroethenyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(19S)-19-ethyl-7-methoxy-10-(2-nitroethenyl)-19-oxidanyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(19S)-19-ethyl-19-hydroxy-7-methoxy-10-(2-nitrovinyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H19N3O7/c1-3-23(29)17-9-19-20-15(10-25(19)21(27)16(17)11-33-22(23)28)13(6-7-26(30)31)14-8-12(32-2)4-5-18(14)24-20/h4-9,29H,3,10-11H2,1-2H3/t23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ABHBKYFXAQLEBA-QHCPKHFHSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
449.12229995

> <PUBCHEM_MOLECULAR_FORMULA>
C23H19N3O7

> <PUBCHEM_MOLECULAR_WEIGHT>
449.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C5=C(C=CC(=C5)OC)N=C4C3=C2)C=C[N+](=O)[O-])O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C5=C(C=CC(=C5)OC)N=C4C3=C2)C=C[N+](=O)[O-])O

> <PUBCHEM_CACTVS_TPSA>
135

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
449.12229995

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  15  8
12  18  8
13  18  8
15  19  8
16  17  8
16  22  8
11  2  5
22  24  8
24  25  8
24  28  8
25  29  8
27  32  1
28  30  8
29  31  8
30  31  8
8  13  8
8  19  8
9  17  8
9  25  8

$$$$