Molecule FYI-1004441

A

Molecule Summary:

ID: FYI-1004441
Names:
InChIKey: NYPJDWWKZLNGGM-UHFFFAOYSA-N
SMILES: CC(C)C(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)c3ccc(Cl)cc3

Received at FYIcenter.com on: 2023-09-05

Molecule ID: FYI-1004441 Edit

Molecule Structure InChIKey: NYPJDWWKZLNGGM-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)C(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)c3ccc(Cl)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004441
FYIcenter.com

 30 32  0  0  0  0  0  0  0  0999 V2000
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   14.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   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
    1.2124    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
    2.4249    2.1000    0.0000 C   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  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12  4  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  3  0  0  0  0
 18 15  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 18  1  0  0  0  0
 24 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004441-3D
FYIcenter.com

 52 54  0     1  0  0  0  0  0999 V2000
   -0.5673   -4.9509   -0.6058 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2437    1.5163   -0.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    2.0496   -1.5018 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2783    0.3122    1.4947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2808    1.8488   -3.3880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661    0.3454    0.2260 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3874    0.7859    1.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5818   -0.9952    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0848    2.1466    1.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1719   -0.2474    2.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5318    1.4086   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579   -1.3649    0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042   -1.8060   -1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4338    2.4715   -0.8372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9307   -2.5956    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3769   -3.0368   -1.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288    2.5318   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401   -3.4316   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4727    1.3794    0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6074    3.7387   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7304    1.4354    0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3467    2.1227   -2.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652    3.7948    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4267    2.6431    1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2084   -0.8567    0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5107   -0.8194   -0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -2.0308    1.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4391   -1.9966   -1.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655   -3.2080    0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0666   -3.1907   -0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2848    0.2829   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986    0.9099    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5055    2.9429    1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0805    2.1285    1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2015    2.4208    2.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1712   -0.4071    2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2959    0.0972    3.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6676   -1.2159    2.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975   -0.7380    1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8089   -1.5059   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157    3.4515   -0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1334   -2.8943    1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7062   -3.6778   -2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9232    0.4436    0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    4.6408   -0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    4.7349    0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4071    2.6928    1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8256    0.0925   -1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006   -2.0455    2.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6780   -1.9844   -2.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752   -4.1377    1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0111   -4.1074   -1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  2  0  0  0  0
  4 21  1  0  0  0  0
  4 25  1  0  0  0  0
  5 22  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 32  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  2  0  0  0  0
 13 40  1  0  0  0  0
 14 17  1  0  0  0  0
 14 22  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  2  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 20 23  2  0  0  0  0
 20 45  1  0  0  0  0
 21 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 48  1  0  0  0  0
 27 29  2  0  0  0  0
 27 49  1  0  0  0  0
 28 30  2  0  0  0  0
 28 50  1  0  0  0  0
 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-16, 2165👍, 0💬