Molecule FYI-1001196

A

Molecule Summary:

ID: FYI-1001196
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O

Received at FYIcenter.com on: 2022-03-03

Molecule ID: FYI-1001196 Edit

Molecule Structure SMILES String: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1001196
FYIcenter.com

 39 41  0  0  1  0  0  0  0  0999 V2000
   11.5750    1.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5750    2.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3626    3.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7875    3.2992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7875    4.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9999    5.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2124    4.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9999    6.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2124    7.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7875    7.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7875    8.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5750    9.5992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5750    6.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5750    5.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3626    4.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1502    5.3992    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.4502    4.1868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7502    5.3992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1502    6.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9377    7.4992    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.6377    8.7116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2377    8.7116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7253    6.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5128    7.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004    6.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1541    5.4069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847    6.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923    6.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0215    7.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7304    8.7380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153    3.8368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382    2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764    1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    2.4115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  1  0  0  0
  6  5  1  0  0  0  0
  6  7  1  6  0  0  0
  8  6  1  0  0  0  0
  8  9  1  1  0  0  0
 10  8  1  0  0  0  0
 10 11  1  6  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  1  0  0  0  0
 14  5  1  0  0  0  0
 14 15  1  1  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 20  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  1  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  1  6  0  0  0
 30 28  1  0  0  0  0
 30 25  1  0  0  0  0
 30 31  1  6  0  0  0
 27 32  1  1  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
 37 35  1  0  0  0  0
 38 37  1  0  0  0  0
 38 32  1  0  0  0  0
 39 38  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001196-3D
FYIcenter.com

 66 68  0  0  1  0  0  0  0  0999 V2000
    9.0467   -0.3396    0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292    0.5672    1.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5244    1.3311    2.2823 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8134    0.4739    1.0292 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7315    1.1689    1.7519 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3895    0.6888    1.1732 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2217   -0.7195    1.4390 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1908    1.4576    1.7236 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9919    1.0978    1.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4277    2.9648    1.6467 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2938    3.6924    2.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    5.1048    2.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6564    3.3354    2.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8400    2.7319    1.7660 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1146    3.2487    0.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452    4.7163    0.3082 P   0  0  3  0  0  0  0  0  0  0  0  0
    8.1046    4.3596   -0.4606 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9141    5.6214   -0.5400 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2419    5.3283    1.6897 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1978    6.5998    1.7922 P   0  0  3  0  0  0  0  0  0  0  0  0
    8.6216    6.6259    3.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4317    6.5936    0.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3364    7.9568    1.6843 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9992    9.0884    1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8768    8.9678   -0.4248 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5042    9.2354   -0.7858 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4608   10.3693   -1.6727 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8139   11.0831   -1.5512 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2200   11.7657   -2.7328 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7424    9.9203   -1.2419 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1221    9.3112   -2.4958 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3165   11.2131   -1.3429 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923   11.3703   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8441   12.1373    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1267   12.8367   -0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1389   13.5193   -0.5604 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402   12.6779   -2.0517 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6891   11.8767   -2.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0278   11.7697   -3.5812 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0652   -0.2553    1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0448   -0.0525   -0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7218   -1.3796    0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.3353    0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7861    0.8206    2.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4081    0.7682    0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9310   -0.8281    2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0359    1.1642    2.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209    0.6070    0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4481    3.3156    0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477    3.4769    3.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060    3.3955    2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3607    5.3107    2.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6574    3.0027    2.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0195    4.5393   -1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5839    6.4867    3.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0445    9.1154    1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5118    9.9950    1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0635    7.9333   -0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3314    9.9709   -2.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8090   11.8003   -0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5951   11.0844   -3.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700   10.2293   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    8.6025   -2.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4269   10.8329    0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4840   12.2648    1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1616   13.1433   -2.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4 43  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5  4  1  0  0  0  0
  5 44  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 45  1  6  0  0  0
  7 46  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 47  1  1  0  0  0
  9 48  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 49  1  6  0  0  0
 11 12  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 12 52  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 53  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 54  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 55  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 25 58  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 27 59  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 60  1  1  0  0  0
 29 61  1  0  0  0  0
 30 31  1  0  0  0  0
 30 62  1  1  0  0  0
 31 63  1  0  0  0  0
 32 33  1  0  0  0  0
 32 38  1  0  0  0  0
 33 34  2  0  0  0  0
 33 64  1  0  0  0  0
 34 35  1  0  0  0  0
 34 65  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 66  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-04-21, 812👍, 0💬