6356140
  -OEChem-04262411282D

 49 53  0     1  0  0  0  0  0999 V2000
    3.4988    0.4470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9809    0.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9154    1.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973   -3.9810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.0334    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.2119   -0.0025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8752    1.5616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8640    1.4585    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6660    2.5334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2691    2.3663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4764    0.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678    0.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2476    2.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    4.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1083   -0.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5582    3.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    4.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   -1.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9178   -1.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0914   -2.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8141   -2.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009   -2.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6068   -4.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0296    1.6479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7092    1.3686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9790    2.0329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4308    2.9648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    4.3434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    5.1534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.8788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1476    3.3304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7508    4.1124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9689    3.7157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    5.1880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.7005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    4.3663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6932   -1.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4840   -1.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5252   -2.6519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3160   -2.9428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2428   -5.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1087   -4.9320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9708   -4.0662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 14  2  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  1  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  1  0  0  0
  9 13  1  0  0  0  0
  9 32  1  6  0  0  0
 10 14  1  6  0  0  0
 10 33  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 35  1  0  0  0  0
 18 22  1  0  0  0  0
 18 36  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6356140

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
741

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWLAAAAwYIAAAAAWAECBQAAAHgAAAAAADSzBmAYyxoMABACIAqVWUACCCAAhIgAIiAGObIgMJjrE8buEMChkxDHI6Ae9y8C+gEAAAAAQAAAAgAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,11S,12R,16S)-11-acetyl-14-(4-methoxyphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,11S,12R,16S)-11-acetyl-14-(4-methoxyphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,11<I>S</I>,12<I>R</I>,16<I>S</I>)-11-acetyl-14-(4-methoxyphenyl)-10,14-diazatetracyclo[8.6.0.0<SUP>2,7</SUP>.0<SUP>12,16</SUP>]hexadeca-2,4,6,8-tetraene-13,15-dione

> <PUBCHEM_IUPAC_NAME>
(1S,11S,12R,16S)-11-acetyl-14-(4-methoxyphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,11S,12R,16S)-11-ethanoyl-14-(4-methoxyphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,11S,12R,16S)-11-acetyl-14-(4-methoxyphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H20N2O4/c1-13(26)20-18-19(21-17-6-4-3-5-14(17)11-12-24(20)21)23(28)25(22(18)27)15-7-9-16(29-2)10-8-15/h3-12,18-21H,1-2H3/t18-,19+,20-,21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QMQNARXGXSUFLB-PLACYPQZSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
388.14230712

> <PUBCHEM_MOLECULAR_FORMULA>
C23H20N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
388.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1C2C(C3N1C=CC4=CC=CC=C34)C(=O)N(C2=O)C5=CC=C(C=C5)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@@H]1[C@H]2[C@@H]([C@@H]3N1C=CC4=CC=CC=C34)C(=O)N(C2=O)C5=CC=C(C=C5)OC

> <PUBCHEM_CACTVS_TPSA>
66.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.14230712

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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  14  6
13  16  8
13  18  8
16  21  8
18  22  8
19  24  8
19  25  8
21  23  8
22  23  8
24  26  8
25  27  8
26  28  8
27  28  8
7  30  5
8  31  5
9  32  6

$$$$