Molecule FYI-1002936

A

Molecule Summary:

ID: FYI-1002936
Names:
InChIKey: XLXQCRCFRLLZKX-UHFFFAOYSA-N
SMILES: CC(=O)NCCc3cn(CCN(Cc1cccc(C)c1)S(=O)(=O)c2ccc(C)cc2)c4ccccc34

Received at FYIcenter.com on: 2023-04-29

Molecule ID: FYI-1002936 Edit

Molecule Structure InChIKey: XLXQCRCFRLLZKX-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)NCCc3cn(CCN(Cc1cccc(C)c1)S(=O)(=O)c2ccc(C)cc2)c4ccccc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1002936
FYIcenter.com

 36 39  0  0  0  0  0  0  0  0999 V2000
   17.2311    6.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0187    6.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0187    4.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8062    4.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5938    4.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5938    6.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8062    6.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3814    4.0553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6814    2.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0814    2.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1689    4.7553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9565    4.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7440    4.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5316    4.0553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2527    4.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0159    2.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5833    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5201    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8895    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3221    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3853    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    3.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541    5.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    5.1560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    6.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153    7.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1688    6.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3812    6.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9297    5.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1421    6.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8060    8.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5935    8.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3811    8.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5934   10.3555    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  2  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  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
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 14  1  0  0  0  0
 22 17  1  0  0  0  0
 23 16  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
 28 26  2  0  0  0  0
 11 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 30 31  2  0  0  0  0
 34 36  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002936-3D
FYIcenter.com

 69 72  0  0  0  0  0  0  0  0999 V2000
   13.0319    8.7264   -7.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7951    7.3755   -6.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3301    6.3627   -7.4295 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9313    7.3915   -5.9211 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4006    6.1630   -5.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1387    5.6477   -4.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5595    4.3470   -3.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0423    3.3618   -4.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5369    2.3568   -3.6801 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8223    1.1922   -4.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4629    1.1391   -5.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6053    1.0131   -6.6566 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5083   -0.1343   -6.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7865   -0.2279   -7.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7648    0.7746   -7.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9495    0.6334   -7.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1613   -0.4975   -8.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1843   -1.4925   -8.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3514   -2.6834   -9.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0128   -1.3573   -7.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0115    1.0753   -8.2932 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0015    0.6204   -9.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6819    0.5038   -8.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8541    2.8304   -8.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0186    3.5880   -8.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9151    4.9566   -8.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6662    5.5857   -8.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5642    7.0788   -9.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5091    4.8012   -8.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6003    3.4208   -8.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7704    2.6304   -2.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4511    1.8986   -1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8104    2.4286    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4724    3.6481    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7817    4.3779   -1.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4206    3.8707   -2.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4040    8.5956   -8.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7732    9.2685   -7.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1013    9.2970   -7.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5863    8.2732   -5.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4273    5.4052   -6.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3445    6.3452   -5.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0792    6.4057   -3.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2020    5.5034   -4.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9778    3.3287   -5.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8746    1.1832   -3.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3849    0.3094   -3.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8808    2.0347   -5.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8083    0.2682   -5.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9325   -1.0637   -6.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8434   -0.0671   -5.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6106    1.6723   -6.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7076    1.4122   -7.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0862   -0.5873   -9.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2840   -2.6329  -10.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5248   -2.7304  -10.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3629   -3.6037   -9.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2479   -2.1286   -8.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0024    3.1259   -8.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8274    5.5319   -9.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5443    7.5550   -8.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9328    7.4634   -8.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1414    7.3751  -10.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5289    5.2653   -8.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6953    2.8213   -8.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9429    0.9389   -1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5771    1.8743    0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7563    4.0407    1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3007    5.3259   -0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 40  1  0  0  0  0
  5  6  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6  7  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7  8  2  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 45  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 11 12  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  2  0  0  0  0
 15 52  1  0  0  0  0
 16 17  1  0  0  0  0
 16 53  1  0  0  0  0
 17 18  2  0  0  0  0
 17 54  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  2  0  0  0  0
 25 26  2  0  0  0  0
 25 59  1  0  0  0  0
 26 27  1  0  0  0  0
 26 60  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 30  1  0  0  0  0
 29 64  1  0  0  0  0
 30 65  1  0  0  0  0
 31 32  1  0  0  0  0
 31 36  2  0  0  0  0
 32 33  2  0  0  0  0
 32 66  1  0  0  0  0
 33 34  1  0  0  0  0
 33 67  1  0  0  0  0
 34 35  2  0  0  0  0
 34 68  1  0  0  0  0
 35 36  1  0  0  0  0
 35 69  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-09, 2319👍, 0💬