Molecule FYI-1003739

A

Molecule Summary:

ID: FYI-1003739
Names:
InChIKey: ILDFHGZSPMXMDU-UHFFFAOYSA-N
SMILES: Clc4ccc(C3CC(c2ccc1ccccc1c2)=NN3)c(Cl)c4

Received at FYIcenter.com on: 2023-07-24

Molecule ID: FYI-1003739 Edit

Molecule Structure InChIKey: ILDFHGZSPMXMDU-UHFFFAOYSA-N

Molecule Structure SMILES String: Clc4ccc(C3CC(c2ccc1ccccc1c2)=NN3)c(Cl)c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1003739
FYIcenter.com

 23 26  0  0  0  0  0  0  0  0999 V2000
   13.4576    5.2436    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.2452    4.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0328    5.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203    4.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203    3.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6079    2.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3290    3.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3921    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9998    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304    3.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769    0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0921    0.7602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4616    1.0513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0328    2.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0328    1.0436    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.2452    3.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  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  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 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 17 12  1  0  0  0  0
 18 17  2  0  0  0  0
 18  9  1  0  0  0  0
 19  8  2  0  0  0  0
 20 19  1  0  0  0  0
 20  6  1  0  0  0  0
 21  5  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
 23  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003739-3D
FYIcenter.com

 37 40  0  0  1  0  0  0  0  0999 V2000
   -2.7707    0.7301   -0.1999 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2635   -0.0980   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304   -1.3150   -0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0855   -1.9983   -0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900   -1.4749   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686   -2.2797    0.0549 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4380   -3.1755    1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308   -4.4697    0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1710   -5.6610    1.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432   -6.8336    0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313   -7.9844    1.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5464   -7.9815    3.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7165   -9.1331    3.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4195   -9.1164    5.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9505   -7.9501    5.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7779   -6.7963    5.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0706   -6.7963    3.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8906   -5.6439    2.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058   -4.4575   -0.5829 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6717   -3.2555   -1.0203 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0264   -0.2416    0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981    0.4723    1.5160 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913    0.4451    0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9672   -1.7479   -1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1595   -2.9634   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490   -1.6269    0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -3.3228    1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1241   -2.8164    2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8563   -6.8644   -0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1934   -8.8874    1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0789  -10.0556    3.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5524  -10.0165    5.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7169   -7.9378    6.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075   -5.8963    5.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142   -4.7426    3.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142   -2.8877   -1.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072    1.3932    1.0543 H   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
  2 23  2  0  0  0  0
  3  4  2  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  2  0  0  0  0
 10 11  2  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-03, 1042👍, 0💬