16399132
  -OEChem-05062401462D

 54 58  0     1  0  0  0  0  0999 V2000
    7.0213   -3.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2788    0.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6522   -3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1796    3.5424    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.5397    1.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9654   -0.4698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3618   -1.9969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124    0.6477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8706    2.5913    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.6564   -1.4208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2962    0.2734    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6782   -1.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181    0.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091   -0.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3413   -2.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9808   -0.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150   -0.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6837   -1.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6053    1.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086    0.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0281   -2.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334   -1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5834    1.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361    1.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994    0.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0070   -2.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191   -1.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8924    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2451    2.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6733   -3.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2233    3.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3875   -2.2272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9027    0.4023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524   -1.9573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9105   -2.2036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2319   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.5157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5113    1.2677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5010   -3.0691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2581   -3.3183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313   -2.2501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9983    0.9716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3297    1.8387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152    0.8864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5341   -2.2119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7770   -1.9627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056   -1.9162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942   -0.3373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8303    3.3794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1462   -3.6107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9033   -3.8599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4149    3.7162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0653   -3.5424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3 31  1  0  0  0  0
  3 54  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  8 39  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 33  1  1  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  2  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 27  1  0  0  0  0
 22 42  1  0  0  0  0
 23 29  1  0  0  0  0
 23 43  1  0  0  0  0
 24 30  2  0  0  0  0
 24 44  1  0  0  0  0
 25 28  1  0  0  0  0
 25 45  1  0  0  0  0
 26 31  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  2  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 32  2  0  0  0  0
 30 32  1  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
M  CHG  2   4  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
16399132

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
757

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFix9AAAHgAUCAAADCjhngYwwPPZ0gCpAyVyVwCCgCAhAiAomSG4ZJoIcPLAkbGUYAhilgDIyAcYicCegAAAQAACAAAAAACAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S)-6-(3-hydroxypropyl)-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(8S)-6-(3-hydroxypropyl)-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(8<I>S</I>)-6-(3-hydroxypropyl)-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.0<SUP>3,8</SUP>.0<SUP>11,16</SUP>]heptadeca-1(10),11,13,15-tetraene-4,7-dione

> <PUBCHEM_IUPAC_NAME>
(8S)-6-(3-hydroxypropyl)-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S)-2-(3-nitrophenyl)-6-(3-oxidanylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S)-6-(3-hydroxypropyl)-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22N4O5/c28-10-4-9-25-13-20(29)26-19(23(25)30)12-17-16-7-1-2-8-18(16)24-21(17)22(26)14-5-3-6-15(11-14)27(31)32/h1-3,5-8,11,19,22,24,28H,4,9-10,12-13H2/t19-,22?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KFHUICCRGOQGNG-YDNXMHBPSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
434.15901982

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
434.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2C(=O)N(CC(=O)N2C(C3=C1C4=CC=CC=C4N3)C5=CC(=CC=C5)[N+](=O)[O-])CCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]2C(=O)N(CC(=O)N2C(C3=C1C4=CC=CC=C4N3)C5=CC(=CC=C5)[N+](=O)[O-])CCCO

> <PUBCHEM_CACTVS_TPSA>
123

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
434.15901982

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  33  5
11  19  3
13  14  8
14  17  8
17  20  8
17  22  8
19  23  8
19  24  8
20  25  8
22  27  8
23  29  8
24  30  8
25  28  8
27  28  8
29  32  8
30  32  8
8  13  8
8  20  8

$$$$