Molecule FYI-1004284

A

Molecule Summary:

ID: FYI-1004284
Names:
InChIKey: LOELUQVNVFCVKG-IBGZPJMESA-N
SMILES: CC(C)c3ccc([C@@H](N)CNC(=O)C(=O)NCc1c[nH]c2ccccc12)cc3

Received at FYIcenter.com on: 2023-08-25

Molecule ID: FYI-1004284 Edit

Molecule Structure InChIKey: LOELUQVNVFCVKG-IBGZPJMESA-N

Molecule Structure SMILES String: CC(C)c3ccc([C@@H](N)CNC(=O)C(=O)NCc1c[nH]c2ccccc12)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004284
FYIcenter.com

 28 30  0  0  1  0  0  0  0  0999 V2000
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  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
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 15 14  1  0  0  0  0
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 18 17  1  0  0  0  0
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 20 19  2  0  0  0  0
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 23 22  1  0  0  0  0
 23 15  1  0  0  0  0
 23 18  2  0  0  0  0
 24 12  2  0  0  0  0
 25 11  2  0  0  0  0
  8 26  1  6  0  0  0
 27  7  1  0  0  0  0
 28 27  2  0  0  0  0
 28  4  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004284-3D
FYIcenter.com

 54 56  0  0  1  0  0  0  0  0999 V2000
    1.9717    0.5962    1.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0048    0.1491    0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5854   -1.1771   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2653    1.2386   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5464    1.7954   -0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7996    2.8528   -1.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7777    3.3943   -2.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0722    4.5896   -3.2468 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8337    4.2441   -4.6700 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2887    5.8632   -2.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697    7.0022   -3.6757 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0192    8.2317   -3.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3446    8.5258   -2.0997 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0362    9.3106   -4.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072    9.0016   -5.4862 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5453   10.5357   -4.0414 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900   11.5894   -5.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2728   12.7769   -4.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5878   13.0214   -4.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8266   14.3263   -4.6212 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0574   14.6062   -3.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2662   15.4800   -2.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2270   15.5897   -1.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9896   14.9899   -1.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8008   14.1269   -2.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148   13.8231   -3.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029    2.8110   -2.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    1.7461   -1.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455   -0.1696    2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9895    0.7783    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901    1.5206    2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9388   -0.0422    1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6366   -1.0918   -0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4613   -1.9482    0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448   -1.5316   -0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3639    1.4167   -0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8065    3.2632   -1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4007    3.4279   -4.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2095    5.6890   -2.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618    6.9177   -4.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8293   10.7297   -3.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4461   11.8485   -5.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9184   11.1951   -5.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3039   12.4489   -5.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390   15.0276   -5.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2237   15.9673   -2.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3857   16.1545   -0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1753   15.1485   -1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455   13.6336   -3.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    3.1836   -2.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476    1.3292   -1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4 28  2  0  0  0  0
  5  6  2  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 38  1  1  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 11  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 12  1  0  0  0  0
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 17 18  1  0  0  0  0
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 17 46  1  0  0  0  0
 18 19  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  2  0  0  0  0
 24 51  1  0  0  0  0
 25 26  1  0  0  0  0
 25 52  1  0  0  0  0
 27 28  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-07, 1548👍, 0💬