135565141
 OpenBabel05082101102D

 35 36  0  0  1  0  0  0  0  0999 V2000
    4.3254    4.1776    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    5.5843    3.5334    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395    0.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2855   -1.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2892    1.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8917    2.5818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2770    4.4850    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6328    3.2261    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5359    3.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2152   -1.6803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2152   -3.2898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.9850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4775   -0.4224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4792    0.5776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5259   -0.7298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5287    0.8883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2213    1.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988   -2.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3794   -1.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0311    0.2952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133   -0.8257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9165    0.9863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8404    2.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734    1.5497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8523   -0.7604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8552    0.9108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -2.4850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 19  1  0  0  0  0
  7 23  2  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 21  2  0  0  0  0
 12 22  1  0  0  0  0
 13 20  1  0  0  0  0
 13 24  2  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 35  1  0  0  0  0
 15  4  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  6  0  0  0
 16  5  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  6  0  0  0
 17 11  1  0  0  0  0
 17 27  1  1  0  0  0
 18 19  1  0  0  0  0
 18 28  1  1  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 24 34  1  0  0  0  0
M  CHG  3   1   2   8  -1   9  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
135565141

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
544

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzvAIAAAgAAAAAAAAAAAAAAWJAAAAgAAAAAAAAAEABgAAAHgAQCCAACBzhlgYFsBfMFxCoQQdxdICAgC0XEKABUIGoVECDWApAyCAeQIgPAgLTAGDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
calcium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)tetrahydrofuran-2-yl]methyl phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
calcium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)-2-oxolanyl]methyl phosphate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
calcium;[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-3,4-dihydroxy-5-(6-oxo-1<I>H</I>-purin-9-yl)oxolan-2-yl]methyl phosphate

>  <PUBCHEM_IUPAC_NAME>
calcium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
calcium;[(2R,3S,4R,5R)-3,4-bis(oxidanyl)-5-(6-oxidanylidene-1H-purin-9-yl)oxolan-2-yl]methyl phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
calcium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-keto-1H-purin-9-yl)tetrahydrofuran-2-yl]methyl phosphate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H13N4O8P.Ca/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17;/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20);/q;+2/p-2/t4-,6-,7-,10-;/m1./s1

>  <PUBCHEM_IUPAC_INCHIKEY>
ZLHWLLPKQPKYJD-MCDZGGTQSA-L

>  <PUBCHEM_EXACT_MASS>
385.994041

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H11CaN4O8P

>  <PUBCHEM_MOLECULAR_WEIGHT>
386.27

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)([O-])[O-])O)O.[Ca+2]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O.[Ca+2]

>  <PUBCHEM_CACTVS_TPSA>
181

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.994041

>  <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  11  6
11  20  8
11  21  8
12  21  8
12  22  8
13  20  8
13  24  8
14  23  8
14  24  8
18  19  6
20  22  8
22  23  8
15  4  5
16  5  5

$$$$
