71450313
  -OEChem-04262417182D

 41 43  0     1  0  0  0  0  0999 V2000
    8.4752    2.2720    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   10.1980    2.4500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405    0.5075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    1.0119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    2.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651    1.6856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852    2.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    3.0820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1109    2.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6063    3.3629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7897    1.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.3598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026    1.0102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9917    1.8182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889    0.2002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9422    1.5075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7523    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0615    1.4619    0.0000 B   0  5  0  0  0  1  0  0  0  0  0  0
    4.1220    1.5631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    2.2558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -0.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    1.2251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999    2.6073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    2.5254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    1.5494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    3.2298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.5551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.8651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.8651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6131    2.4053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2428    3.8651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1 27  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  2  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
 17  4  1  6  0  0  0
  4 34  1  0  0  0  0
 18  5  1  6  0  0  0
  5 35  1  0  0  0  0
  6 21  1  0  0  0  0
  9 40  1  0  0  0  0
 10 41  1  0  0  0  0
 19 12  1  1  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 23  2  0  0  0  0
 13 24  1  0  0  0  0
 14 22  2  0  0  0  0
 14 26  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  2  0  0  0  0
 16 25  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  1  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 24  1  0  0  0  0
 23 36  1  0  0  0  0
 24 25  2  0  0  0  0
 26 37  1  0  0  0  0
M  CHG  1  27  -1
M  END
> <PUBCHEM_COMPOUND_CID>
71450313

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
642

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccJzvAMAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AABHgAQCCAACBzhlwYF8L9MFxCgQQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14BN5O9P2/c11-26(19,25-27(20,21)22)23-1-4-6(17)7(18)10(24-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)(H2,20,21,22)/q-1/t4-,6-,7-,10-,26?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WRUDHZFWCSDQIN-JVXRWYCYSA-N

> <PUBCHEM_EXACT_MASS>
421.0359812

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14BN5O9P2-

> <PUBCHEM_MOLECULAR_WEIGHT>
421.01

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

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

> <PUBCHEM_CACTVS_TPSA>
212

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
421.0359812

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  27  3
19  12  5
12  22  8
12  23  8
13  23  8
13  24  8
14  22  8
14  26  8
15  25  8
15  26  8
20  21  5
22  24  8
24  25  8
17  4  6
18  5  6

$$$$