70445585
  -OEChem-04172421092D

 38 39  0     1  0  0  0  0  0999 V2000
    3.9443    0.0000    0.0000 Ca  0  0  0  0  0 15  0  0  0  0  0  0
    7.0121    8.6347    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.4775    6.8703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9395    7.3746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2213    9.1325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2021    8.0483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8221    9.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5985    7.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4257    9.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    5.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    4.0029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.8076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.3076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.8076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395    7.3729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5287    8.1809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5259    6.5629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4792    7.8702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2892    8.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    4.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590    7.9258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9678    8.6186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635    6.1237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0311    7.5878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6368    8.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440    8.8881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6304    7.9121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    9.5925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4188    4.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    2.4976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    2.4976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3881    8.9679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3453    7.2587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
 15  4  1  6  0  0  0
  4 31  1  0  0  0  0
 16  5  1  6  0  0  0
  5 32  1  0  0  0  0
  6 19  1  0  0  0  0
  7 37  1  0  0  0  0
  8 38  1  0  0  0  0
 17 10  1  1  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 21  2  0  0  0  0
 11 22  1  0  0  0  0
 12 20  2  0  0  0  0
 12 24  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  2  0  0  0  0
 14 23  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  1  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  2  0  0  0  0
 24 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70445585

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
481

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAIAAAgAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCCAACBzhlwYF8L9MFxCgQQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14N5O7P.Ca/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);/t4-,6-,7-,10-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
WCYYEYQHZJUDKF-MCDZGGTQSA-N

> <PUBCHEM_EXACT_MASS>
387.0256757

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14CaN5O7P

> <PUBCHEM_MOLECULAR_WEIGHT>
387.30

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

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

> <PUBCHEM_CACTVS_TPSA>
186

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
387.0256757

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  10  5
10  20  8
10  21  8
11  21  8
11  22  8
12  20  8
12  24  8
13  23  8
13  24  8
18  19  5
20  22  8
22  23  8
15  4  6
16  5  6

$$$$