Molecule FYI-1002493

A

Molecule Summary:

ID: FYI-1002493
Names:
InChIKey: GTMNLKRWZVHZAV-UHFFFAOYSA-N
SMILES: CC(C)(C)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)O

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

Molecule ID: FYI-1002493 Edit

Molecule Structure InChIKey: GTMNLKRWZVHZAV-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)(C)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1002493
FYIcenter.com

 21 21  0  0  0  0  0  0  0  0999 V2000
   11.6119    4.7124    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
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2119    2.2876    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
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    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
    8.4871    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 14  1  0  0  0  0
 20 18  1  0  0  0  0
 21 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002493-3D
FYIcenter.com

 40 40  0     1  0  0  0  0  0999 V2000
    3.0367   -2.6674    2.1475 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9633    0.4878   -1.1095 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375    1.9887    2.2189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1797    2.8516    1.0654 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603    1.4816   -1.9168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464    0.9928    0.1150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7377   -1.6764   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088   -0.5739    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4902    0.5936   -0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1007   -1.0331   -0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9617   -2.8050    0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1613   -2.2713   -1.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5185    1.6032   -0.1741 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1331    2.2120    1.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022    0.9833   -0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400    0.2903   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761    0.6706   -0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661   -0.7415    0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1283   -1.3931    0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382    0.0190   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3643   -1.0128    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2615   -0.1861    1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8699   -1.0549    0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4128    1.1178   -1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451    0.2166   -1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464    2.4297   -0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8252   -1.7942   -1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5183   -0.5240    0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0341   -0.3066   -1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6392   -3.5717    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3969   -2.4170    1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0150   -3.2941    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1247   -1.5391   -2.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7749   -3.1080   -2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461   -2.6504   -1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1244    0.6011    1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8722    2.3948    2.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3392    1.4776   -1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137   -1.0802    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2707   -1.5213    0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 37  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  2  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 40  1  0  0  0  0
M  END
$$$$

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2023-04-26, 1743👍, 0💬