C25H38N7O18P3S
APtclcactv03241713342D 0   0.00000     0.00000
 
 92 94  0  0  0  0  0  0  0  0999 V2000
    2.2432    7.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    8.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914    8.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1988    7.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1765    6.8408    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4839    5.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4617    5.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7691    4.7281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7469    4.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4173    5.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0542    3.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0320    3.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3394    2.4057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3172    2.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9876    2.9381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6245    1.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9541    0.5025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6023    1.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8119    2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3927    0.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5801    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8875   -0.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8653   -0.3359    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.6557   -1.3137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8431   -0.5455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1504   -1.4971    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.1020   -1.1897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4578   -2.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4356   -2.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7430   -3.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6935   -3.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5035   -3.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4007   -2.3395    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.2979   -1.3448    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.4060   -2.4423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3954   -2.2367    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.6917   -4.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4997   -5.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7402   -5.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1538   -4.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4295   -6.1785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4833   -6.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4833   -7.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6172   -7.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6172   -8.9832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7512   -7.4832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7512   -6.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6172   -5.9832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4295   -7.7879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0131   -6.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1988   -1.8045    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.0749    0.6419    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5283    6.3085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    9.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832    7.8853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8275    7.0096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7032    7.0540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3293    8.6717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5055    8.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9141    8.6216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    5.8040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4612    5.2697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0758    5.7649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4844    6.2992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    4.2680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4401    3.4816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0315    2.9473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6461    3.4425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0547    3.9768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9237    1.9456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8151    0.6545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3479    0.6324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4182    1.8827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9419    2.6189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2057    2.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7865    0.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2628   -0.5491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9990   -0.0729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1942    0.9105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6028    1.4449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0497   -2.5731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4583   -2.0387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1308   -3.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5975   -3.3080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2447   -4.6400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0666   -5.2586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1778   -5.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0803   -9.2932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1542   -9.2932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2143   -6.1732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6331   -6.9832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    9.2932    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 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  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 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
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 30 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 42 48  1  0  0  0  0
 43 49  1  0  0  0  0
 49 50  2  0  0  0  0
 41 50  1  0  0  0  0
 26 51  1  0  0  0  0
 23 52  1  0  0  0  0
  4 53  2  0  0  0  0
  2 54  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  2 58  1  0  0  0  0
  3 59  1  0  0  0  0
  3 60  1  0  0  0  0
  6 61  1  0  0  0  0
  6 62  1  0  0  0  0
  7 63  1  0  0  0  0
  7 64  1  0  0  0  0
  8 65  1  0  0  0  0
 11 66  1  0  0  0  0
 11 67  1  0  0  0  0
 12 68  1  0  0  0  0
 12 69  1  0  0  0  0
 13 70  1  0  0  0  0
 16 71  1  0  0  0  0
 17 72  1  0  0  0  0
 19 73  1  0  0  0  0
 19 74  1  0  0  0  0
 19 75  1  0  0  0  0
 20 76  1  0  0  0  0
 20 77  1  0  0  0  0
 20 78  1  0  0  0  0
 21 79  1  0  0  0  0
 21 80  1  0  0  0  0
 29 81  1  0  0  0  0
 29 82  1  0  0  0  0
 30 83  1  0  0  0  0
 31 84  1  0  0  0  0
 37 85  1  0  0  0  0
 38 86  1  0  0  0  0
 39 87  1  0  0  0  0
 45 88  1  0  0  0  0
 45 89  1  0  0  0  0
 47 90  1  0  0  0  0
 50 91  1  0  0  0  0
 54 92  1  0  0  0  0
M  CHG  4  34  -1  36  -1  51  -1  52  -1
M  END
> <UNIQUE_SMILES>
CC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO[P]([O-])(=O)O[P]([O-])(=O)OCC1OC(C(O)C1O[P]([O-])([O-])=O)[N]2C=NC3=C2N=CN=C3N

> <USER_SUPPLIED_SMILES>
CC(CC(SCCNC(=O)CCNC(=O)C(O)C(C)(C)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-])=O)O

$$$$
