5679437
  -OEChem-05092404302D

 48 52  0     0  0  0  0  0  0999 V2000
    8.3002    2.5279    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -0.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0207    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -0.5554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5207    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    1.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7585    1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3292    2.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702    1.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702   -0.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8225    3.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641    1.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641   -0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8225    3.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.9542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.9542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   -1.1753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3661    1.5777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5773    2.1339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5773   -1.1753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9255    4.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2383    3.7206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284    1.3122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284   -0.3536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8273    2.9007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4425    3.5255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8177    4.1407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.3307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.3307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 18  1  0  0  0  0
  2 16  2  0  0  0  0
  3 21  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 34  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 19  2  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 14 20  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 36  1  0  0  0  0
 20 24  1  0  0  0  0
 20 37  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 29  1  0  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
 30 31  1  0  0  0  0
 30 47  1  0  0  0  0
 31 48  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
5679437

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
809

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASAAAAA8YIEAAAAAAFiB0AAAHgQUAAAADAzB2AQzwYPQQAiNAqVSUwCDAIBlChhoiBkIZMqIIDrg1ZGEIYhogQLoyeccicCOgAAAQAAQAAAAAACAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
13-ethyl-2-(3-nitrobenzoyl)-12-thia-10,17-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,11(15),13-hexaen-16-one

> <PUBCHEM_IUPAC_CAS_NAME>
13-ethyl-2-[(3-nitrophenyl)-oxomethyl]-12-thia-10,17-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,11(15),13-hexaen-16-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
13-ethyl-2-(3-nitrobenzoyl)-12-thia-10,17-diazatetracyclo[8.7.0.0<SUP>3,8</SUP>.0<SUP>11,15</SUP>]heptadeca-1,3,5,7,11(15),13-hexaen-16-one

> <PUBCHEM_IUPAC_NAME>
13-ethyl-2-(3-nitrobenzoyl)-12-thia-10,17-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,11(15),13-hexaen-16-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
13-ethyl-2-(3-nitrophenyl)carbonyl-12-thia-10,17-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,11(15),13-hexaen-16-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
13-ethyl-2-(3-nitrobenzoyl)-12-thia-10,17-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,11(15),13-hexaen-16-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H17N3O4S/c1-2-16-11-18-22(28)24-21-19(20(27)13-7-5-8-15(10-13)26(29)30)17-9-4-3-6-14(17)12-25(21)23(18)31-16/h3-11H,2,12H2,1H3,(H,24,28)

> <PUBCHEM_IUPAC_INCHIKEY>
ODDMZPMOXQBUAF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
431.09397721

> <PUBCHEM_MOLECULAR_FORMULA>
C23H17N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
431.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC2=C(S1)N3CC4=CC=CC=C4C(=C3NC2=O)C(=O)C5=CC(=CC=C5)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC2=C(S1)N3CC4=CC=CC=C4C(=C3NC2=O)C(=O)C5=CC(=CC=C5)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
431.09397721

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1  13  8
1  18  8
11  14  8
11  19  8
13  15  8
14  20  8
15  17  8
17  18  8
19  23  8
20  24  8
23  24  8
25  27  8
25  28  8
27  29  8
28  30  8
29  31  8
30  31  8

$$$$