Molecule FYI-1003610

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A

Molecule Summary:

ID: FYI-1003610
Names:
InChIKey: ISZNZKHCRKXXAU-UHFFFAOYSA-N
SMILES: CC(C)NC(=N)NC(=N)Nc1ccc(Cl)c(Cl)c1

Received at FYIcenter.com on: 2023-07-12

Molecule ID: FYI-1003610 Edit

Molecule Structure InChIKey: ISZNZKHCRKXXAU-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)NC(=N)NC(=N)Nc1ccc(Cl)c(Cl)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1003610
FYIcenter.com

 18 18  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
   10.9120    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 N   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    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   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
    0.0000    1.4000    0.0000 Cl  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
    2.4249    0.0000    0.0000 Cl  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  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  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 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 18 11  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003610-3D
FYIcenter.com

 33 33  0     0  0  0  0  0  0999 V2000
   -2.8702   -2.8417    0.1134 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.6413   -1.2204   -0.2924 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0774   -0.6345    0.2298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5288    1.6814    0.4700 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012    0.2001   -0.4506 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357    0.3734   -1.9377 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573    2.3015    0.5407 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4896   -0.9157    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3109    0.2719    0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -2.1931    0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381    0.9767    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383   -0.4178    0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318    1.6759    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357   -0.0289   -0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693    1.3204    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339   -1.1139    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1273    0.9798   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1283   -0.4150   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7190   -1.1120   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3820    0.0810    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0647    1.1793   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1244    0.4805    1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9184   -2.4375    0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637   -3.0372    0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762   -2.0977    1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688    2.6438    0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276   -0.9828    0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444    2.7628    0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0489    1.5404   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299    0.8295   -2.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9094    0.2819   -2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3354    3.1445    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566    2.2145    0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  2  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 26  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  2  3  0  0  0
  6 14  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 15  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  2  0  0  0  0
 13 28  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-29, 2612👍, 0💬