C27H37N7O19P3S
APtclcactv03241713442D 0   0.00000     0.00000
 
 94 96  0  0  0  0  0  0  0  0999 V2000
   13.4686    1.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2590    0.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0494   -0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2813    0.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6108   -0.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9739    1.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6443    2.0514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9961    1.5191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6887    2.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7109    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4036    3.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0740    4.3738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4258    3.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1184    4.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1406    5.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8333    5.9542    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8555    6.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1851    5.4218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5481    7.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5703    7.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2629    8.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852    8.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778    9.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482   10.1798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    9.6474    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.2368   -0.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5442   -1.0129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5220   -1.2225    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.3124   -2.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4998   -1.4321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8071   -2.3837    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.7587   -2.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1145   -3.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0923   -3.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3997   -4.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3502   -4.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1602   -4.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0574   -3.2261    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.9546   -2.2314    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.0627   -3.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0521   -3.1233    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.3485   -5.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1565   -6.3964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3969   -6.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8105   -5.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0862   -7.0651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1400   -7.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1400   -8.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2740   -8.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2740   -9.8698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4079   -8.3698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4079   -7.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2740   -6.8698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0862   -8.6745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6698   -7.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8556   -2.6911    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.7316   -0.2448    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.0749    0.9961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5986    1.7323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8624    1.2560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4432   -0.6996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9195   -1.4358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6557   -0.9595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6750    0.4878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0046   -0.2542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5804    1.0590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3028    2.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7114    3.0902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0968    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6882    2.0607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0101    3.3814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7325    4.8783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1411    5.4126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5265    4.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1179    4.3831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9638    7.5755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1547    6.8650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8771    8.3618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2857    8.8962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6710    8.4010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624    7.8666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8509    0.0239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2595    0.5582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7064   -3.4597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1150   -2.9253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7875   -4.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2543   -4.1946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9014   -5.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7233   -6.1452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8345   -6.5537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7370  -10.1798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8109  -10.1798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8710   -7.0598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2898   -7.8698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 38 41  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 35 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 47 53  1  0  0  0  0
 48 54  1  0  0  0  0
 54 55  2  0  0  0  0
 46 55  1  0  0  0  0
 31 56  1  0  0  0  0
 28 57  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
  1 60  1  0  0  0  0
  3 61  1  0  0  0  0
  3 62  1  0  0  0  0
  3 63  1  0  0  0  0
  4 64  1  0  0  0  0
  5 65  1  0  0  0  0
  8 66  1  0  0  0  0
  9 67  1  0  0  0  0
  9 68  1  0  0  0  0
 10 69  1  0  0  0  0
 10 70  1  0  0  0  0
 13 71  1  0  0  0  0
 14 72  1  0  0  0  0
 14 73  1  0  0  0  0
 15 74  1  0  0  0  0
 15 75  1  0  0  0  0
 19 76  1  0  0  0  0
 20 77  1  0  0  0  0
 21 78  1  0  0  0  0
 21 79  1  0  0  0  0
 22 80  1  0  0  0  0
 22 81  1  0  0  0  0
 26 82  1  0  0  0  0
 26 83  1  0  0  0  0
 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
 35 86  1  0  0  0  0
 36 87  1  0  0  0  0
 42 88  1  0  0  0  0
 43 89  1  0  0  0  0
 44 90  1  0  0  0  0
 50 91  1  0  0  0  0
 50 92  1  0  0  0  0
 52 93  1  0  0  0  0
 55 94  1  0  0  0  0
M  CHG  5  25  -1  39  -1  41  -1  56  -1  57  -1
M  END
> <UNIQUE_SMILES>
CC(C)(CO[P]([O-])(=O)O[P]([O-])(=O)OCC1OC(C(O)C1O[P]([O-])([O-])=O)[N]2C=NC3=C2N=CN=C3N)C(O)C(=O)NCCC(=O)NCCSC(=O)C=CCCC([O-])=O

> <USER_SUPPLIED_SMILES>
CC(C)(C(O)C(=O)NCCC(=O)NCCSC(=O)C=CCCC(=O)[O-])COP(=O)(OP(=O)(OCC1(C(OP([O-])(=O)[O-])C(O)C(O1)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-]

$$$$
