C10H12N5O8P
APtclcactv03241713432D 0   0.00000     0.00000
 
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    6.0812   -2.6239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.3192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -1.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3919   -0.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8055    0.7461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947    1.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    2.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1095    2.7153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3452    1.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1552    1.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0524    2.8245    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.0577    2.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9496    3.8192    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.0471    2.9273    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.3435    0.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1515   -0.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848   -1.8192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.1992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7794   -0.1599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7825    1.6521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7014    2.5909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1100    3.1253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190    3.3053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2493    1.8560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454   -0.3688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7183   -0.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  3 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 23  1  0  0  0  0
  1 25  1  0  0  0  0
  6 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
 12 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
M  CHG  2  21  -1  22  -1
M  END
> <UNIQUE_SMILES>
NC1=NC2=C(N=C[N]2C3OC(CO)C(O[P]([O-])([O-])=O)C3O)C(=O)N1

> <USER_SUPPLIED_SMILES>
C2(=NC1(C(=O)NC(N)=NC=1N2C3(OC(CO)C(OP(=O)([O-])[O-])C(O)3)))

$$$$
