Molecule FYI-1012737

A

Molecule Summary:

ID: FYI-1012737
Names:
InChIKey: IZSFDUMVCVVWKW-UHFFFAOYSA-N
SMILES: NC(=O)n3c(O)c(C(=O)c1cccs1)c2cc(Cl)ccc23

Received at FYIcenter.com on: 2024-10-16

Molecule ID: FYI-1012737 Edit

Molecule Structure InChIKey: IZSFDUMVCVVWKW-UHFFFAOYSA-N

Molecule Structure SMILES String: NC(=O)n3c(O)c(C(=O)c1cccs1)c2cc(Cl)ccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1012737
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
    8.3716    3.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0716    4.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1349    5.3741    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8560    4.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0023    3.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6434    5.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6434    6.9047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310    4.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1521    5.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    4.3337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152    3.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2847    3.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7889    1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4194    0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    1.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7256    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    5.7591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8609    6.7436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  8  1  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
 16 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21  9  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012737-3D
FYIcenter.com

 30 32  0     0  0  0  0  0  0999 V2000
    1.6006    4.6123    0.0185 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3087    0.1349    0.6159 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1993   -2.7071    0.5865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333   -0.0580    2.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6915   -1.9485   -0.7202 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146   -1.2894   -0.0158 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178   -3.5594   -0.1985 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6335    0.7306    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193    0.1001   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2986   -0.2837    0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152   -1.4928    0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667    2.1396    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9422    0.8663   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6527   -0.1283    1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817    2.8928   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8532    2.2620   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5742   -2.2729   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229   -0.0478    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773   -0.1041   -1.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8448    0.0090   -1.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8727    0.1445   -1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3525    2.6304    0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8735    0.4092   -0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7240    2.8463   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157   -2.6082    0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6447   -0.2181   -1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9951   -0.0080   -2.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301   -4.3410   -0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873   -3.8109    0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9280    0.2487   -1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  2  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7 17  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 16  2  0  0  0  0
 13 23  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 24  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  2  0  0  0  0
 20 27  1  0  0  0  0
 21 30  1  0  0  0  0
M  END
$$$$

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2024-10-25, 923👍, 0💬