Molecule FYI-1009960

A

Molecule Summary:

ID: FYI-1009960
Names:
InChIKey: KDYYGGKDZBRIIX-UHFFFAOYSA-N
SMILES: COC(=O)C(C)(C)Oc2ccc(CCNC(=O)c1ccc(Cl)cc1)cc2

Received at FYIcenter.com on: 2024-05-21

Molecule ID: FYI-1009960 Edit

Molecule Structure InChIKey: KDYYGGKDZBRIIX-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)C(C)(C)Oc2ccc(CCNC(=O)c1ccc(Cl)cc1)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1009960
FYIcenter.com

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   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
    2.4249    2.8000    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
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 13 14  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009960-3D
FYIcenter.com

 48 49  0     0  0  0  0  0  0999 V2000
   -4.9337    3.9530   -0.1247 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0544    0.0562    0.5766 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    2.5157    0.9439 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335    2.1137   -1.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6609   -2.5750    0.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178   -1.9728   -0.7496 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0857    1.0881   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642   -3.5789    0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8755   -2.6203    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0072   -0.8259    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3047    1.9629   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1812    0.4380   -1.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2395   -3.2862   -0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0546   -2.8837   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623   -1.4595    1.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268    1.9445   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205   -1.9866   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281   -0.5623    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9991   -1.7221   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4785   -0.3161   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8393   -0.0414    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5676    0.7294   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6130    3.3764    1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2891    1.2788    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0175    2.0497   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3781    2.3243   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8068   -3.5718    1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192   -4.6014    0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7237   -3.3410   -1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0392   -4.0350   -0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076    2.3371    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3461    2.8243   -0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2296    1.3861   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2547   -0.0570   -2.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3851    1.1959   -2.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9918   -0.2980   -1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563   -3.7859   -0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1468   -1.2454    1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0402   -2.2175   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7318    0.3190    1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3516   -1.2325   -1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6499    3.7445    2.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6797    2.8226    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6625    4.2309    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3524    1.4780    0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956    2.8549   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 16  1  0  0  0  0
  3 23  1  0  0  0  0
  4 16  2  0  0  0  0
  5 19  2  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  6 41  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  2  0  0  0  0
 15 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  2  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-05-29, 165👍, 0💬