Molecule FYI-1003234

A

Molecule Summary:

ID: FYI-1003234
Names:
InChIKey: MPDDTAJMJCESGV-CTUHWIOQSA-M
SMILES: CC(C)c3c(C(=O)N(C)[C@H](C)c1ccccc1)nn(c2ccc(F)cc2)c3CC[C@@H](O)C[C@@H](O)CC(=O)[O-]

Received at FYIcenter.com on: 2023-05-26

Molecule ID: FYI-1003234 Edit

Molecule Structure InChIKey: MPDDTAJMJCESGV-CTUHWIOQSA-M

Molecule Structure SMILES String: CC(C)c3c(C(=O)N(C)[C@H](C)c1ccccc1)nn(c2ccc(F)cc2)c3CC[C@@H](O)C[C@@H](O)CC(=O)[O-]

Download SDF Download SVG Structure in 2D SDF:

FYI-1003234
FYIcenter.com

 38 40  0  0  1  0  0  0  0  0999 V2000
    5.6843    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7246    0.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0562    0.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0965    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8055    2.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458    3.7471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2153    3.4561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    4.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3076    4.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8770    6.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1305    3.6822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5228    3.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0922    5.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2694    6.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8388    7.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2311    7.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0540    6.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4847    5.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3458    2.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5610    2.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    5.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2394    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2696    7.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6010    7.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2291    8.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4739    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4336    2.3061    0.0000 C   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  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  1  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 13  1  0  0  0  0
 19 12  1  0  0  0  0
 20 11  1  0  0  0  0
 21  8  1  0  0  0  0
 22 21  2  0  0  0  0
 22  6  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
 25 26  1  6  0  0  0
 27 25  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
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 31  2  0  0  0  0
 34 21  1  0  0  0  0
 35 34  1  0  0  0  0
 36 34  1  0  0  0  0
 37  5  1  0  0  0  0
 38 37  2  0  0  0  0
 38  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003234-3D
FYIcenter.com

 73 75  0     1  0  0  0  0  0999 V2000
   -5.4659   -4.9082    1.6412 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0418    0.6039   -0.8001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1319    4.3105   -1.4681 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419   -2.6305   -1.5006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129    6.9933    1.8280 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2350    5.6431    0.6066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0470   -2.2121   -0.2873 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1857   -2.6842   -0.0349 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1421   -1.3907    0.4709 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575   -1.0659   -1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3229   -0.3536   -1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600   -0.7674   -1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6504    0.8690   -0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9831    1.5499   -0.9157 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7939    0.3763   -2.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2421    2.7555    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9799   -1.7976   -0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1714    3.8530   -0.1178 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6744    1.3169   -1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848   -0.0493   -3.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042   -1.9725   -0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1628   -2.8932    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -1.5208    0.5709 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5011    5.0369    0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778   -0.1721    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -0.6240    1.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0451   -2.2531    1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3963   -4.2138   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9662   -2.3048    1.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3414    5.9903    1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1609   -2.9338    1.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5120   -4.8945    0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5851    0.3931   -0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001    0.5057    1.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3944   -4.2546    1.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2150    1.6362   -0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2300    1.7487    1.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5375    2.3140    0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693   -1.0484   -1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2105   -0.0226   -2.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239    1.5771   -0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6574    0.5908    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9630    1.8753   -1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467    0.9851   -2.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3208    2.4143    1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2262    3.1685   -0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893    3.4479    0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    0.8718   -0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747    1.5784   -0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695    2.2469   -1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9950   -0.7366   -3.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8263    0.8283   -3.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274   -0.5429   -3.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9529   -2.1151   -0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3051    5.6382    0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8543    4.6666    1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0650    0.2953    0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6905   -1.0881    2.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4192   -0.5709    1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697    0.4049    1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616   -1.2477    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7214   -4.7267   -0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6346   -1.8601    2.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5179   -3.3051    1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0523   -2.4403    1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4380    4.9889   -1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8419   -2.4398    2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6948   -5.9224    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3356   -0.1236   -1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3664    0.1159    2.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4529    2.0769   -1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4776    2.2789    2.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    3.2824    0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 14  1  0  0  0  0
  2 57  1  0  0  0  0
  3 18  1  0  0  0  0
  3 66  1  0  0  0  0
  4 21  2  0  0  0  0
  5 30  1  0  0  0  0
  6 30  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8 17  2  0  0  0  0
  9 21  1  0  0  0  0
  9 23  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 21  1  0  0  0  0
 18 24  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 23 25  1  0  0  0  0
 23 29  1  0  0  0  0
 23 54  1  0  0  0  0
 24 30  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 33  2  0  0  0  0
 25 34  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 31  1  0  0  0  0
 27 61  1  0  0  0  0
 28 32  2  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 31 35  2  0  0  0  0
 31 67  1  0  0  0  0
 32 35  1  0  0  0  0
 32 68  1  0  0  0  0
 33 36  1  0  0  0  0
 33 69  1  0  0  0  0
 34 37  2  0  0  0  0
 34 70  1  0  0  0  0
 36 38  2  0  0  0  0
 36 71  1  0  0  0  0
 37 38  1  0  0  0  0
 37 72  1  0  0  0  0
 38 73  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-12, 2736👍, 0💬