Molecule FYI-1000957

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Molecule Summary:

ID: FYI-1000957
SMILES: CC(C)Cc1ccc(C[NH2+]C(C)CC(N)=O)cc1

Received at FYIcenter.com on: 2021-08-11

Molecule ID: FYI-1000957 Edit

Molecule Structure SMILES String: CC(C)Cc1ccc(C[NH2+]C(C)CC(N)=O)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1000957
FYIcenter.com

 18 18  0  0  0  0  0  0  0  0999 V2000
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    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
    9.6995    2.8000    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
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    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  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17  8  1  0  0  0  0
 18 17  2  0  0  0  0
 18  5  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1000957-3D
FYIcenter.com

 43 43  0  0  1  0  0  0  0  0999 V2000
    2.9474   -0.4198   -1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960    0.1516   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670    0.1916   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716   -0.6608    1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3762   -0.6688    1.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0828    0.5273    1.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4786    0.5287    1.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1957   -0.6748    1.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6960   -0.6822    1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3355   -0.0641    2.7074 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.8445   -0.0849    2.7395 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.3871    0.7073    1.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3678    0.4986    4.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8663   -0.3039    5.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5875   -0.2206    6.3782 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8209   -0.9494    5.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4848   -1.8761    1.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897   -1.8719    1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859    0.1584   -2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387   -1.4617   -1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0408   -0.3816   -1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7459    1.1877    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4391   -0.8158   -0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281    0.6937   -0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4572    0.7446    0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046   -1.6925    1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245   -0.2554    2.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460    1.4738    1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9828    1.4901    1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0113   -0.1164    0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903   -1.7013    1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0070   -0.5957    3.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9680    0.8824    2.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1382   -1.1385    2.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9480    1.7095    1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1762    0.1992    0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4745    0.8130    1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0380    1.5366    4.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4644    0.4869    4.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4557    0.2922    6.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2704   -0.7407    7.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0017   -2.8323    1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5641   -2.8168    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 22  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  2  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2021-08-13, 2682👍, 0💬