Molecule FYI-1006947

A

Molecule Summary:

ID: FYI-1006947
Names:
InChIKey: BGTIUTZMUWROBV-CZCYGEDCSA-N
SMILES: CCOC(=O)C/C(C)=N/NC(=O)C(=O)N/N=C/c1ccccc1O

Received at FYIcenter.com on: 2024-01-23

Molecule ID: FYI-1006947 Edit

Molecule Structure InChIKey: BGTIUTZMUWROBV-CZCYGEDCSA-N

Molecule Structure SMILES String: CCOC(=O)C/C(C)=N/NC(=O)C(=O)N/N=C/c1ccccc1O

Download SDF Download SVG Structure in 2D SDF:

FYI-1006947
FYIcenter.com

 24 24  0  0  0  0  0  0  0  0999 V2000
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  9  2  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  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 17  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 16  1  0  0  0  0
 23 12  2  0  0  0  0
 24 11  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006947-3D
FYIcenter.com

 42 42  0  0  0  0  0  0  0  0999 V2000
    2.2823    1.8162   -4.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4615    0.9239   -2.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825    1.6707   -1.9595 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5432    1.5688   -2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675    0.7229   -2.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1480    2.6762   -1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6565    2.7704   -1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4635    1.6228   -0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1758    3.8480   -1.8114 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5376    3.9438   -1.8605 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1894    5.0619   -2.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7110    6.0800   -2.8450 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7182    4.9080   -2.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1598    3.8836   -1.7429 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4337    5.9861   -2.7487 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7989    5.9583   -2.7228 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4164    6.9963   -3.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8987    7.0578   -3.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6531    5.9859   -2.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0485    6.0225   -2.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7006    7.1321   -3.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9580    8.2087   -3.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5608    8.1700   -3.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8435    9.2275   -4.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7547    1.2963   -4.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2521    2.1598   -4.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160    2.7141   -3.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9649   -0.0136   -3.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4841    0.6645   -2.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8841    2.5235   -0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7134    3.6216   -1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8080    0.8359   -0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0805    1.9856    0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1009    1.1987   -1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1348    3.2010   -1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9296    6.7758   -3.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8632    7.8645   -3.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1584    5.1111   -2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6261    5.1824   -2.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7880    7.1558   -3.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4884    9.0632   -4.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4627    9.8921   -4.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
$$$$

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2024-01-31, 1172👍, 0💬