Molecule FYI-1005450

A

Molecule Summary:

ID: FYI-1005450
Names:
InChIKey: BCXODESIEIIVIV-SLJLDQLWSA-N
SMILES: O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N4CCC(c2ccccc2CNCCc3cccs3)CC4)C5CCCNC5

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

Molecule ID: FYI-1005450 Edit

Molecule Structure InChIKey: BCXODESIEIIVIV-SLJLDQLWSA-N

Molecule Structure SMILES String: O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N4CCC(c2ccccc2CNCCc3cccs3)CC4)C5CCCNC5

Download SDF Download SVG Structure in 2D SDF:

FYI-1005450
FYIcenter.com

 41 45  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
   13.2568    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4693    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6817    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6817    5.6000    0.0000 C   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
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 29 30  1  0  0  0  0
 14 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 37 41  1  0  0  0  0
 37 38  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005450-3D
FYIcenter.com

 82 86  0  0  1  0  0  0  0  0999 V2000
    5.1950   -3.3025    2.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0531   -2.8478    2.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4444   -2.7929    0.8458 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566   -3.0881   -0.4117 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7979   -1.8257   -1.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5447   -1.9721   -2.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1869   -1.1444   -3.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9666   -1.0913   -4.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1043   -1.8841   -4.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1242   -1.7405   -6.0389 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4377   -2.7671   -3.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6590   -2.8092   -2.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001   -3.6785   -1.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098   -2.9441   -2.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716   -5.0497   -1.2701 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440   -5.9319   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9597   -7.2243   -0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375   -7.9223   -1.7735 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8803   -8.7449   -1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9726   -8.1227   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0432   -8.8241    0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1846  -10.1776    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068  -10.8304   -0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537  -10.1394   -1.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6905  -10.9557   -2.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513  -10.9768   -1.5562 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9259  -11.8529   -2.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518  -11.8373   -1.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2910  -12.7001   -2.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0786  -12.3380   -3.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8769  -13.4185   -4.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6680  -14.5707   -3.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5114  -14.3494   -2.1585 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451   -6.9209   -2.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509   -5.6301   -2.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2775   -2.2899    3.2602 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9921   -3.0430    3.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6937   -2.4588    3.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815   -0.9413    3.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742   -0.4598    2.3119 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0704   -0.7836    3.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5492   -2.3131    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -3.7954   -0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0314   -1.0502   -1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5185   -1.4243   -0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3072   -0.5080   -3.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6947   -0.4084   -5.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3205   -3.3941   -3.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9651   -3.4793   -1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6863   -6.1026    0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -5.4728    0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3217   -7.9015   -0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8346   -6.9624   -1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5311   -8.6037   -2.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070   -7.0620    0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133   -8.2988    1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9863  -10.7269    0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5727  -11.8999   -0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720  -10.5458   -3.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142  -11.9839   -2.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0127  -11.3002   -0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9471  -11.5144   -3.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5348  -12.8779   -2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3400  -12.1637   -0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7351  -10.8086   -1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0928  -11.3389   -4.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5732  -13.3517   -4.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1405  -15.5341   -3.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5479   -7.3837   -3.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404   -6.6480   -3.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380   -5.7779   -1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5794   -4.9311   -2.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663   -2.4287    4.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9033   -3.0086    4.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623   -4.1049    3.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506   -2.7995    3.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198   -2.8718    2.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6153   -0.5063    4.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093   -0.6097    2.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114    0.5528    2.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891   -0.3177    4.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407   -0.3297    2.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 36  1  0  0  0  0
  3 42  1  0  0  0  0
  4 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  3  1  0  0  0  0
  4 43  1  1  0  0  0
  5  6  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  7 46  1  0  0  0  0
  8  9  1  0  0  0  0
  8 47  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 18  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 18 54  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 20 55  1  0  0  0  0
 21 22  1  0  0  0  0
 21 56  1  0  0  0  0
 22 23  2  0  0  0  0
 22 57  1  0  0  0  0
 23 24  1  0  0  0  0
 23 58  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 59  1  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
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 29  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 30  2  0  0  0  0
 29 33  1  0  0  0  0
 30 31  1  0  0  0  0
 30 66  1  0  0  0  0
 31 32  2  0  0  0  0
 31 67  1  0  0  0  0
 32 33  1  0  0  0  0
 32 68  1  0  0  0  0
 34 35  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  1  0  0  0  0
 36 73  1  0  0  0  0
 37 38  1  0  0  0  0
 37 74  1  0  0  0  0
 37 75  1  0  0  0  0
 38 39  1  0  0  0  0
 38 76  1  0  0  0  0
 38 77  1  0  0  0  0
 39 40  1  0  0  0  0
 39 78  1  0  0  0  0
 39 79  1  0  0  0  0
 40 41  1  0  0  0  0
 40 80  1  0  0  0  0
 41 81  1  0  0  0  0
 41 82  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-06, 2309👍, 0💬