70696016
  -OEChem-04242419002D

 47 45  0     1  0  0  0  0  0999 V2000
    2.0000   -3.3946    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9134    1.6239    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    6.2765    3.3174    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    6.6395    5.0110    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829    3.6805    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.0026    6.7046    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.3331    4.6480    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.6070    1.2608    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.2686   -1.8293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6146   -2.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6183   -0.7456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2208    0.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6061    2.5754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9618    1.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9469    4.0594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5345    3.9878    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0185    2.6470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3322    5.9626    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.5911    5.3184    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6879    4.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -3.5899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -5.1993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.8946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.3946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8066   -2.3320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8083   -1.3320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8550   -2.6393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8578   -1.0213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5504   -0.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -4.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8650    1.9312    0.0000 B   0  5  0  0  0  1  0  0  0  0  0  0
    6.7085   -2.9442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3602   -1.6144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2926   -3.0785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2456   -0.9233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1695    0.4195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0025   -0.3598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1814   -2.6700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1843   -0.9987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479   -4.3946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -6.7046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.7046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  2  0  0  0  0
  2 36  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  2  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  2  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 26 10  1  1  0  0  0
 10 43  1  0  0  0  0
 27 11  1  1  0  0  0
 11 44  1  0  0  0  0
 12 30  1  0  0  0  0
 28 21  1  6  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 32  2  0  0  0  0
 22 33  1  0  0  0  0
 23 31  2  0  0  0  0
 23 35  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  2  0  0  0  0
 25 34  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 37  1  0  0  0  0
 27 29  1  0  0  0  0
 27 38  1  0  0  0  0
 28 39  1  0  0  0  0
 29 30  1  6  0  0  0
 29 40  1  0  0  0  0
 30 41  1  0  0  0  0
 30 42  1  0  0  0  0
 31 33  1  0  0  0  0
 32 45  1  0  0  0  0
 33 34  2  0  0  0  0
M  CHG  8   5   1   6   1   7   1   8   1  16  -1  18  -1  19  -1  36  -1
M  END
> <PUBCHEM_COMPOUND_CID>
70696016

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
822

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
17

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccJzvDMEAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AABHgIQCCAACBzhlwYF8L9MFxCgQQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14BClN5O12P3.4Na/c11-30(20,28-32(24,25)29-31(21,22)23)26-1-3-5(18)6(19)9(27-3)17-2-14-4-7(13)15-10(12)16-8(4)17;;;;/h2-3,5-6,9,18-19H,1H2,(H,24,25)(H2,13,15,16)(H2,21,22,23);;;;/q-1;4*+1/p-3/t3-,5-,6-,9-,30?;;;;/m1..../s1

> <PUBCHEM_IUPAC_INCHIKEY>
QJFRWUWLHANWFA-YTHFAPLWSA-K

> <PUBCHEM_EXACT_MASS>
623.8989418

> <PUBCHEM_MOLECULAR_FORMULA>
C10H11BClN5Na4O12P3

> <PUBCHEM_MOLECULAR_WEIGHT>
624.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
[B-]P(=O)(OCC1C(C(C(O1)N2C=NC3=C(N=C(N=C32)Cl)N)O)O)OP(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
[B-]P(=O)(OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)Cl)N)O)O)OP(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]

> <PUBCHEM_CACTVS_TPSA>
267

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
623.8989418

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
5

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
26  10  5
27  11  5
2  36  3
28  21  6
21  31  8
21  32  8
22  32  8
22  33  8
23  31  8
23  35  8
24  34  8
24  35  8
29  30  6
31  33  8
33  34  8

$$$$