71463859
  -OEChem-05092402052D

 45 44  0     1  0  0  0  0  0999 V2000
    7.3232    2.4980    0.0000 Ba  0  0  0  0  0 15  0  0  0  0  0  0
    7.3232    0.0000    0.0000 Ba  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    6.1133    0.0000 Ba  0  0  0  0  0 15  0  0  0  0  0  0
    9.5100   11.1330    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   11.2329   11.3111    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.9754    9.3685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374    9.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7193   11.6308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7000   10.5466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3201   11.7194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0964   10.3230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9237   11.9430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1458   10.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6412   12.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8246   10.3982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7132    8.1106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7132    6.5012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9009    8.3059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349    6.8059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9009    5.3059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4374    9.8712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0266   10.6792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0238    9.0612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9772   10.3685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7872   10.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7669    7.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2968    7.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7669    6.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9009    6.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349    7.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1569   10.4241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4144   10.7772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4113    8.9652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5291   10.0861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1348   11.4683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3419   11.3864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1284   10.4104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1349   12.0908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9168    7.3059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980    8.1159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3640    4.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4378    4.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8433    9.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6480   11.2663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2777   12.7261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  2  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
 21  7  1  6  0  0  0
  7 37  1  0  0  0  0
 22  8  1  6  0  0  0
  8 38  1  0  0  0  0
  9 25  1  0  0  0  0
 11 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 23 16  1  1  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 27  2  0  0  0  0
 17 28  1  0  0  0  0
 18 26  2  0  0  0  0
 18 30  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  2  0  0  0  0
 20 29  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 31  1  0  0  0  0
 22 24  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 24 25  1  1  0  0  0
 24 34  1  0  0  0  0
 25 35  1  0  0  0  0
 25 36  1  0  0  0  0
 26 28  1  0  0  0  0
 27 39  1  0  0  0  0
 28 29  2  0  0  0  0
 30 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71463859

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
638

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzvAMAAAAAAAAEAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCCAACBzhlwYF8L9MFxCgQQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H15N5O10P2.3Ba/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;;;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);;;/t4-,6-,7-,10-;;;/m1.../s1

> <PUBCHEM_IUPAC_INCHIKEY>
HAHUZPRWXHRRAS-MSQVLRTGSA-N

> <PUBCHEM_EXACT_MASS>
840.745157

> <PUBCHEM_MOLECULAR_FORMULA>
C10H15Ba3N5O10P2

> <PUBCHEM_MOLECULAR_WEIGHT>
839.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N.[Ba].[Ba].[Ba]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N.[Ba].[Ba].[Ba]

> <PUBCHEM_CACTVS_TPSA>
233

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
840.745157

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  16  5
16  26  8
16  27  8
17  27  8
17  28  8
18  26  8
18  30  8
19  29  8
19  30  8
24  25  5
26  28  8
28  29  8
21  7  6
22  8  6

$$$$