Molecule FYI-1005456

A

Molecule Summary:

ID: FYI-1005456
Names:
InChIKey: BHZMEZUGBXLPOY-WXPBMIAQSA-N
SMILES: CCOC(=O)C1CCCC[C@@H]1N3CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC3

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

Molecule ID: FYI-1005456 Edit

Molecule Structure InChIKey: BHZMEZUGBXLPOY-WXPBMIAQSA-N

Molecule Structure SMILES String: CCOC(=O)C1CCCC[C@@H]1N3CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC3

Download SDF Download SVG Structure in 2D SDF:

FYI-1005456
FYIcenter.com

 35 37  0  0  0  0  0  0  0  0999 V2000
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   16.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  6  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 28 29  2  0  0  0  0
 29 34  1  0  0  0  0
 31 35  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005456-3D
FYIcenter.com

 71 73  0  0  1  0  0  0  0  0999 V2000
    5.1288   -7.4039   -2.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191   -6.3775   -1.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1867   -5.0420   -2.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4822   -4.6551   -2.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4545   -5.3802   -2.3493 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5452   -3.2195   -3.0034 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9170   -2.9738   -3.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9372   -1.6512   -4.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5225   -0.4995   -3.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1930   -0.7669   -2.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1007   -2.1059   -1.9766 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7767   -2.0813   -0.6381 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.4774   -3.2696    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0248   -3.3309    0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7422   -2.2227    1.6259 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6907   -2.4082    2.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0281   -3.4552    2.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617   -1.4460    3.7472 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1018   -1.2707    4.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752   -0.7726    3.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0620   -1.6603    2.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9172   -1.2658    1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9111    0.0321    1.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0977    0.5105    0.2737 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0540    0.9423    1.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456    0.5405    2.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2086    1.7226    3.2236 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3332   -2.1218    4.8165 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7005   -1.4780    5.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5419   -0.2700    6.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3274   -2.3890    7.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816   -1.7528    8.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968   -2.6253    9.4094 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1786   -0.9073    1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896   -0.9180    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0220   -8.4172   -2.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0902   -7.3344   -3.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3506   -7.2370   -3.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7350   -6.5847   -1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0194   -6.4289   -1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8192   -3.1898   -3.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1388   -3.7786   -4.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7147   -2.9958   -2.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2570   -1.7115   -5.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9372   -1.4725   -4.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4242    0.4010   -4.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3149   -0.3076   -2.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4075   -0.7969   -3.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.1003   -2.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0315   -2.2503   -1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1474   -3.2409    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7460   -4.2015   -0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639   -4.2830    1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2941   -3.2845   -0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0204   -0.4779    3.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822   -0.5936    5.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7514   -2.2282    4.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0287   -2.6763    3.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6759   -1.9771    1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338    1.9628    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3040   -3.1370    4.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3658   -2.5746    6.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7983   -3.3501    7.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2407   -1.5577    8.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8039   -0.7932    8.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3355   -3.4684    9.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8847   -2.1561   10.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3337   -0.2372    1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3498   -0.5030    0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3225   -0.9005    0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5928    0.0405   -0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  2 39  1  0  0  0  0
  2 40  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 41  1  0  0  0  0
  7  8  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8  9  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  9 10  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 11  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 12  1  0  0  0  0
 11 50  1  1  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 15  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  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 28  1  0  0  0  0
 18 55  1  6  0  0  0
 19 20  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  2  0  0  0  0
 21 22  2  0  0  0  0
 21 58  1  0  0  0  0
 22 23  1  0  0  0  0
 22 59  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 60  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 61  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 32 33  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 34 35  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-06, 1624👍, 0💬