6690
  -OEChem-05032421302D

 48 54  0     0  0  0  0  0  0999 V2000
    2.1695    2.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8179   -2.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7520    4.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2354   -4.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1277    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9937    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9937   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1277   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9776    2.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0098   -2.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8757    2.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1117   -2.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7697    1.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177   -1.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0257    2.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617   -2.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7778    2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2096   -2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0090    3.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784   -3.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    3.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1034   -3.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    4.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -4.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174    4.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9700   -4.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9531    5.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0343   -5.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9874   -5.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9744    5.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0130   -5.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5907    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3967   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3030    0.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6844   -0.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3159    2.3564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6715   -2.3564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4866    3.8690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5008   -3.8690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4912    5.6348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4962   -5.6348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595    5.6231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5279   -5.6231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720    6.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0154   -6.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 18  2  0  0  0  0
  3 23  2  0  0  0  0
  4 24  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 35  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 36  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 23  1  0  0  0  0
 14 20  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  2  0  0  0  0
 15 37  1  0  0  0  0
 16 20  2  0  0  0  0
 16 38  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 25  1  0  0  0  0
 21 27  2  0  0  0  0
 22 26  1  0  0  0  0
 22 28  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  2  0  0  0  0
 27 31  1  0  0  0  0
 27 41  1  0  0  0  0
 28 32  1  0  0  0  0
 28 42  1  0  0  0  0
 29 33  1  0  0  0  0
 29 43  1  0  0  0  0
 30 34  1  0  0  0  0
 30 44  1  0  0  0  0
 31 33  2  0  0  0  0
 31 45  1  0  0  0  0
 32 34  2  0  0  0  0
 32 46  1  0  0  0  0
 33 47  1  0  0  0  0
 34 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6690

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
857

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8YMGDAAAAAADxVAAAHgAQAAAADAyBmAAwwILAAACIAqRSQACCAAAlAgAIiAEAdMgIYHrAlZGUIYhgkADIyccdicCeiAAAQAASACCQAASAACQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone

> <PUBCHEM_IUPAC_CAS_NAME>
2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,17-diazaheptacyclo[16.12.0.0<SUP>3,16</SUP>.0<SUP>4,13</SUP>.0<SUP>6,11</SUP>.0<SUP>19,28</SUP>.0<SUP>21,26</SUP>]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone

> <PUBCHEM_IUPAC_NAME>
2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-diquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H14N2O4/c31-25-13-5-1-3-7-15(13)27(33)21-17(25)9-11-19-23(21)29-20-12-10-18-22(24(20)30-19)28(34)16-8-4-2-6-14(16)26(18)32/h1-12,29-30H

> <PUBCHEM_IUPAC_INCHIKEY>
UHOKSCJSTAHBSO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
442.09535693

> <PUBCHEM_MOLECULAR_FORMULA>
C28H14N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
442.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C4=C(C=C3)NC5=C(N4)C=CC6=C5C(=O)C7=CC=CC=C7C6=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C4=C(C=C3)NC5=C(N4)C=CC6=C5C(=O)C7=CC=CC=C7C6=O

> <PUBCHEM_CACTVS_TPSA>
92.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.09535693

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
10  16  8
11  13  8
11  17  8
12  14  8
12  18  8
13  19  8
13  23  8
14  20  8
14  24  8
15  19  8
16  20  8
17  21  8
18  22  8
21  25  8
21  27  8
22  26  8
22  28  8
23  25  8
24  26  8
25  29  8
26  30  8
27  31  8
28  32  8
29  33  8
30  34  8
31  33  8
32  34  8
5  10  8
5  7  8
6  8  8
6  9  8
7  11  8
7  9  8
8  10  8
8  12  8
9  15  8

$$$$