Molecule FYI-1005844

A

Molecule Summary:

ID: FYI-1005844
Names:
InChIKey: CNUQJVZDHVOZCR-FDYHWXHSSA-N
SMILES: OC[C@H]2O[C@H](CNCc1ccc(Cl)cc1Cl)[C@@H](O)[C@@H]2O

Received at FYIcenter.com on: 2023-11-17

Molecule ID: FYI-1005844 Edit

Molecule Structure InChIKey: CNUQJVZDHVOZCR-FDYHWXHSSA-N

Molecule Structure SMILES String: OC[C@H]2O[C@H](CNCc1ccc(Cl)cc1Cl)[C@@H](O)[C@@H]2O

Download SDF Download SVG Structure in 2D SDF:

FYI-1005844
FYIcenter.com

 20 21  0  0  1  0  0  0  0  0999 V2000
   12.9180    1.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    2.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    3.5318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.9624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8624    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.8624    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6333    1.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5929    0.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5722    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  6  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 15  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17  5  1  0  0  0  0
 17 18  1  6  0  0  0
 19 17  1  0  0  0  0
 19  3  1  0  0  0  0
 19 20  1  1  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005844-3D
FYIcenter.com

 37 38  0     1  0  0  0  0  0999 V2000
    2.6569   -2.1580   -1.5444 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6937    1.2375   -0.4767 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4199   -0.9915    0.2168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200    1.6413   -1.1464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1894    2.4945    0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1900   -1.4282    0.4513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   -0.5066    0.1887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1590   -0.4812   -0.2504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2580    1.0345   -0.1816 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7236    1.2508   -0.4854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3594    0.0960    0.2722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0335   -1.0466    0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6876   -0.3462   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306   -1.0450    1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739   -0.4940    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3399   -0.9425   -0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2508    0.4901    1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5830   -0.4070   -0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4940    1.0253    1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1601    0.5767   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0368   -0.8200   -1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942    1.4312    0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9204    1.2056   -1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4989    0.3376    1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285   -0.8192    1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413   -2.1410    0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4176    0.4689   -0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5617   -0.6996   -1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4232   -0.7398   -0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687    1.3060   -2.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9993    2.5420    0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575   -2.1414    0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403   -0.8006    2.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0379   -1.6911    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449    0.8536    2.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1040   -0.7556   -1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9313    1.7918    1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 30  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  6 13  1  0  0  0  0
  6 34  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
$$$$

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2023-11-23, 969👍, 0💬