Molecule FYI-1001182

A

Molecule Summary:

ID: FYI-1001182
SMILES: C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N

Received at FYIcenter.com on: 2022-02-22

Molecule ID: FYI-1001182 Edit

Molecule Structure SMILES String: C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N

Download SDF Download SVG Structure in 2D SDF:

FYI-1001182
FYIcenter.com

 44 48  0  0  0  0  0  0  0  0999 V2000
    7.1446   16.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7140   17.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1064   17.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9293   16.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3598   15.0741    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.9675   14.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1827   13.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5827   13.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0154   12.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827   11.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7501   12.6100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827   10.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    9.6871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    8.2871    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.0703    8.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3703    7.0747    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4579    7.5871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    8.2871    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.9454    9.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5454    9.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    7.5871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    8.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    7.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    8.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    7.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    5.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    6.1947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    4.6247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1535    4.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072    2.9413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5923    3.1212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0249    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881    0.7493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7819    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380    9.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3469   12.1774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4056   15.0741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6758   18.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8529   19.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0681   18.9110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 18  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 27 23  1  0  0  0  0
 28 26  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
 32 28  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  2  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
 36 31  1  0  0  0  0
 37 36  1  0  0  0  0
 38 25  1  0  0  0  0
 39 24  1  0  0  0  0
 40  9  1  0  0  0  0
 41  8  1  0  0  0  0
 42  3  1  0  0  0  0
 43 42  2  0  0  0  0
 44 42  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001182-3D
FYIcenter.com

 71 75  0  0  1  0  0  0  0  0999 V2000
    4.9902   -5.1355   -3.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1925   -5.7079   -3.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3746   -5.2545   -3.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3297   -4.2532   -2.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1474   -3.6832   -1.9518 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.9863   -4.1119   -2.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1560   -2.5080   -1.0456 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0004   -2.9283    0.4146 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1233   -1.8243    1.0157 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8502   -0.8584   -0.1470 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0418   -1.6511   -1.3418 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7398    0.3736   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1130   -0.0222   -0.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1694    1.3469   -0.1410 P   0  0  3  0  0  0  0  0  0  0  0  0
    7.5269    1.7841    1.1816 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3082    0.3210   -0.0379 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.2258    2.7161   -0.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8696    2.1770   -0.1063 P   0  0  3  0  0  0  0  0  0  0  0  0
   10.8642    2.1293   -1.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3967    3.7145    0.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5134    1.6379   -0.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7488    0.5617    0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2310    0.2145    0.7022 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.6622   -0.3575   -0.6555 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.2882   -1.7011   -0.2949 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7449   -1.5087    1.1657 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.6672   -0.7095    1.7329 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0238   -0.8266    1.3396 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2028    0.5095    1.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2237    0.9896    0.9241 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8609   -0.1302    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2341   -1.2860    0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6473   -2.5510    0.7054 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7839   -2.5802   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3998   -1.5567   -0.6565 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9239   -0.3075   -0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4220    0.7299   -1.2469 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2678   -2.1151   -1.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6629    0.4694   -1.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6553   -1.3136    2.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506   -3.1053    1.0651 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6991   -5.7923   -3.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6062   -5.7759   -2.7982 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8689   -6.2501   -4.8901 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0517   -5.4752   -3.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2007   -6.5125   -4.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2243   -3.8768   -1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0671   -3.6247   -2.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0948   -1.9896   -1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4687   -3.8866    0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1619   -2.2848    1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047   -0.5292   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4886    1.0320    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5668    0.9181   -1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4633    4.0642   -0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1211   -0.2968    0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4904    0.8797    1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7616    1.1574    0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8484   -0.4706   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4939   -2.4575   -0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8163   -2.4608    1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5025    1.0917    2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2568   -3.5523   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7653    0.3536   -2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7345    1.4750   -1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7413   -1.2980   -1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2497    1.3455   -1.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9192   -0.3725    2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3590   -2.3395    1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2249   -6.0765   -5.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8137   -6.5161   -5.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 45  1  0  0  0  0
  2  3  1  0  0  0  0
  2 46  1  0  0  0  0
  3  4  2  0  0  0  0
  3 42  1  0  0  0  0
  4  5  1  0  0  0  0
  4 47  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 48  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 49  1  0  0  0  0
  8  9  1  0  0  0  0
  8 41  1  0  0  0  0
  8 50  1  0  0  0  0
  9 10  1  0  0  0  0
  9 40  1  0  0  0  0
  9 51  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 52  1  0  0  0  0
 12 13  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  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
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 55  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 23 58  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 24 59  1  0  0  0  0
 25 26  1  0  0  0  0
 25 38  1  0  0  0  0
 25 60  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 61  1  0  0  0  0
 28 29  1  0  0  0  0
 28 32  1  0  0  0  0
 29 30  2  0  0  0  0
 29 62  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 63  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 64  1  0  0  0  0
 37 65  1  0  0  0  0
 38 66  1  0  0  0  0
 39 67  1  0  0  0  0
 40 68  1  0  0  0  0
 41 69  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 70  1  0  0  0  0
 44 71  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-04-21, 2339👍, 0💬