Molecule FYI-1005451

A

Molecule Summary:

ID: FYI-1005451
Names:
InChIKey: ZFOCOWNCPHENDJ-MUUNZHRXSA-N
SMILES: NCCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N4CCC(c2ccccc2CNCCc3cccs3)CC4

Received at FYIcenter.com on: 2023-10-29

Molecule ID: FYI-1005451 Edit

Molecule Structure InChIKey: ZFOCOWNCPHENDJ-MUUNZHRXSA-N

Molecule Structure SMILES String: NCCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N4CCC(c2ccccc2CNCCc3cccs3)CC4

Download SDF Download SVG Structure in 2D SDF:

FYI-1005451
FYIcenter.com

 38 41  0  0  0  0  0  0  0  0999 V2000
    4.7698   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7698   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5573   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5573    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9822    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9822    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1946    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4071    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4071    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1946   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5573    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6195    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6195    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8320    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4071    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8320    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4071    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1946    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1946    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4071    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6195    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6195    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4071    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0444    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0444    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2568    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6817    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4693    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4327    2.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8327    2.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    3.3771    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  6  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 20 21  2  0  0  0  0
 23 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 30 31  1  0  0  0  0
 29 31  1  0  0  0  0
 14 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 34 38  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005451-3D
FYIcenter.com

 75 78  0  0  1  0  0  0  0  0999 V2000
    4.0318   -2.6858    4.6819 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2152   -1.2607    4.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6916   -0.8787    5.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4411   -0.9496    3.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3172   -0.1380    3.4583 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1257   -2.0211    2.9536 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6970   -2.2579    1.6287 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6478   -1.9830    0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1890   -2.1607   -0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6376   -3.1334   -1.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1631   -3.3518   -2.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2448   -2.5947   -3.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9216   -2.8837   -4.9886 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7892   -1.6072   -2.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584   -1.3856   -1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771   -3.7271    1.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3907   -4.6273    1.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4900   -4.0170    1.9356 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0504   -5.2975    1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0479   -5.8797    2.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0743   -4.8738    3.0403 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.3164   -4.6631    2.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1907   -4.1766    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2983   -3.8737    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5741   -4.0389    0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7351   -4.5445    1.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6268   -4.8872    2.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9319   -5.4826    4.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5259   -6.8817    4.2179 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0810   -7.8234    3.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6103   -7.9380    3.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1315   -8.9367    2.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3810  -10.2800    2.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9189  -10.9016    1.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0534  -10.0134    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5252   -8.4435    0.7043 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3957   -3.5597    3.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4395   -3.0079    2.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0339   -2.8781    4.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3261   -3.2417    5.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7181   -1.0349    5.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227   -0.6697    4.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2184   -1.4929    5.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7477    0.1632    5.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3862   -2.6480    3.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5357   -1.5759    1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7763   -2.6352    0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2678   -0.9582    0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8060   -3.7503   -1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7328   -4.1208   -3.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6316   -1.0108   -2.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6955   -0.6089   -0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5087   -5.1413    0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2534   -6.0312    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5460   -6.7564    2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4642   -6.2482    3.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4062   -5.2990    3.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2212   -3.9986    0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1566   -3.4950   -0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4413   -3.7810   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490   -4.6747    2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4538   -4.8639    4.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0032   -5.3939    4.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5124   -6.9472    4.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7324   -7.5792    2.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6518   -8.8087    3.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9184   -8.2360    4.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0815   -6.9689    3.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2001  -10.7898    3.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1987  -11.9475    1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4386  -10.2087   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1369   -2.7999    3.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8069   -3.7572    4.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9646   -2.6027    1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9151   -2.1728    2.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2 41  1  0  0  0  0
  2 42  1  0  0  0  0
  3  4  1  0  0  0  0
  3 43  1  0  0  0  0
  3 44  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6 45  1  0  0  0  0
  7 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  6  1  0  0  0  0
  7 46  1  6  0  0  0
  8  9  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 10 49  1  0  0  0  0
 11 12  1  0  0  0  0
 11 50  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 21  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 21 57  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
 23 58  1  0  0  0  0
 24 25  1  0  0  0  0
 24 59  1  0  0  0  0
 25 26  2  0  0  0  0
 25 60  1  0  0  0  0
 26 27  1  0  0  0  0
 26 61  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  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 31  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 31 32  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 32 33  2  0  0  0  0
 32 36  1  0  0  0  0
 33 34  1  0  0  0  0
 33 69  1  0  0  0  0
 34 35  2  0  0  0  0
 34 70  1  0  0  0  0
 35 36  1  0  0  0  0
 35 71  1  0  0  0  0
 37 38  1  0  0  0  0
 37 72  1  0  0  0  0
 37 73  1  0  0  0  0
 38 74  1  0  0  0  0
 38 75  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-06, 1019👍, 0💬