Molecule FYI-1003482

A

Molecule Summary:

ID: FYI-1003482
Names:
InChIKey: JCRKKYFMQSSMQW-UHFFFAOYSA-N
SMILES: O=C4CCCc3cc(C(=O)Nc2nnc(Cc1ccc(F)cc1)s2)ccc3N4

Received at FYIcenter.com on: 2023-06-21

Molecule ID: FYI-1003482 Edit

Molecule Structure InChIKey: JCRKKYFMQSSMQW-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C4CCCc3cc(C(=O)Nc2nnc(Cc1ccc(F)cc1)s2)ccc3N4

Download SDF Download SVG Structure in 2D SDF:

FYI-1003482
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
   15.0482    0.4194    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4788    1.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3017    2.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7322    4.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3399    4.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7705    5.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3782    5.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6782    6.8940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3087    6.6030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1624    5.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9500    4.5107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7375    5.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7375    6.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5251    4.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3127    5.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1002    4.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1002    3.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7970    2.5992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843    1.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5690    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5213    1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3127    2.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5251    3.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4413    4.6413    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.5170    3.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0865    1.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  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  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
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  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 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 24 17  1  0  0  0  0
 25 24  2  0  0  0  0
 25 14  1  0  0  0  0
 26 10  1  0  0  0  0
 26  7  1  0  0  0  0
 27  5  1  0  0  0  0
 28 27  2  0  0  0  0
 28  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003482-3D
FYIcenter.com

 45 48  0  0  0  0  0  0  0  0999 V2000
    1.3063    0.1229    0.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900    0.2568    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553   -0.8894   -0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562   -0.5750   -2.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8851    0.2877   -1.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4799    1.7300   -1.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8871    2.6263   -2.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5371    3.9860   -2.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9299    4.8162   -3.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5016    4.2374   -4.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6522    6.1616   -3.8763 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231    7.0612   -4.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9056    8.3612   -4.6933 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1569    9.0698   -5.8524 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830    8.2789   -6.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4364    8.7559   -8.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    8.9447   -9.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604    9.8630   -8.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8823    9.9445   -9.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500    9.1320  -10.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084    9.1745  -10.6417 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4844    8.2677  -10.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7613    8.1755  -10.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2046    6.6056   -6.5113 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190    4.4675   -1.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286    3.5861   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025    2.2109   -0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0936    1.3991    0.2952 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1128   -1.5560   -0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229   -1.4515   -0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9642   -0.1073   -2.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9755   -1.5262   -2.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5727    0.1534   -2.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4423   -0.0158   -0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4686    2.2429   -3.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3446    6.6134   -3.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    8.0548   -8.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9735    9.7125   -8.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4092   10.4964   -7.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   10.6202   -8.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2060    7.6573  -11.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4780    7.4828  -10.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086    5.5027   -1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8369    3.9796    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    1.9212    1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  2  0  0  0  0
  7  8  2  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  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 36  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 19  2  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 25 26  2  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
 27 28  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
$$$$

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