Molecule FYI-1004993

A

Molecule Summary:

ID: FYI-1004993
Names:
InChIKey: IHAVLJAVKHCHKG-UHFFFAOYSA-N
SMILES: Cc2cc(/C(N)=N/OC(=O)Nc1ccc(O)cc1)no2

Received at FYIcenter.com on: 2023-10-07

Molecule ID: FYI-1004993 Edit

Molecule Structure InChIKey: IHAVLJAVKHCHKG-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc2cc(/C(N)=N/OC(=O)Nc1ccc(O)cc1)no2

Download SDF Download SVG Structure in 2D SDF:

FYI-1004993
FYIcenter.com

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.0655    1.5624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.6624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    0.8624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.6624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    2.9624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    5.0624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    3.5318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    1.5701    0.0000 C   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
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 10  4  1  0  0  0  0
 11  2  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 20 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004993-3D
FYIcenter.com

 32 33  0  0  0  0  0  0  0  0999 V2000
   -0.4030   -0.9383   -5.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0167   -0.9897   -4.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6532   -1.9707   -3.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337   -1.3457   -2.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7686   -1.9524   -1.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0210   -1.1052    0.0319 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0740   -3.2022   -1.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8222   -3.6736   -0.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4543   -4.9801    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3037   -5.3051    0.4515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5404   -5.8049    0.0099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5454   -7.2104    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5141   -7.9550    0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5485   -9.3529    0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6195  -10.0057    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6773  -11.3661   -0.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6654   -9.2841   -0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6352   -7.8860   -0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190   -0.0648   -2.0990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9883    0.1519   -3.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742   -1.9099   -5.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6552   -0.6698   -5.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098   -0.1986   -6.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8350   -2.9935   -3.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4249   -0.2792    0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980   -1.5701    0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3526   -5.3394   -0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673   -7.4733    1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7306   -9.9025    1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8635  -11.7250    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4961   -9.8077   -0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4565   -7.3412   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  2  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-15, 355👍, 0💬