Molecule FYI-1002400

A

Molecule Summary:

ID: FYI-1002400
Names:
InChIKey: VOFJWHSLZOEQQX-UHFFFAOYSA-N
SMILES: O=C2CSC(c1ccc(N(=O)=O)cc1)N2NC(=O)c5ccc(OCc4cn(Cc3ccccc3)nn4)cc5

Received at FYIcenter.com on: 2023-03-14

Molecule ID: FYI-1002400 Edit

Molecule Structure InChIKey: VOFJWHSLZOEQQX-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C2CSC(c1ccc(N(=O)=O)cc1)N2NC(=O)c5ccc(OCc4cn(Cc3ccccc3)nn4)cc5

Download SDF Download SVG Structure in 2D SDF:

FYI-1002400
FYIcenter.com

 39 43  0  0  0  0  0  0  0  0999 V2000
    9.6780    5.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6780    4.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    3.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0784    4.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0784    5.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    6.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4777    3.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2786    6.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4788    5.8993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2786    7.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2775    4.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0773    3.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8113    4.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419    4.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056    3.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7566    5.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929    7.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145    7.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637    4.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8839    3.3542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    2.1540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9325    2.4422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1859    6.9181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4521    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7402    4.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0582    4.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3463    3.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3165    2.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9984    2.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7102    4.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3794    7.3844    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.3309    8.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6864    8.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3009    9.2238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4788    4.5135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6056    0.9273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5756    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9236    0.4991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  2  0  0  0  0
 37 39  2  0  0  0  0
 29 37  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 12  1  0  0  0  0
 21 15  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 26  2  0  0  0  0
 25 32  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 32  1  0  0  0  0
 33 35  2  0  0  0  0
  9 36  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002400-3D
FYIcenter.com

 60 64  0  0  1  0  0  0  0  0999 V2000
   -1.0096   -0.8352   -0.6669 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1331   -0.9036   -0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321    0.2085   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417   -0.0222    0.7954 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336   -1.7663    1.0450 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1894   -2.2370    2.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486   -1.6591    3.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -2.2798    4.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700   -3.4808    4.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819   -4.2183    6.2495 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779   -3.7581    7.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105   -5.2760    6.3949 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8840   -4.0200    3.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9523   -3.3888    2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798   -1.9274    0.5395 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0758   -3.0458    0.9657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9238   -3.6965    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9882   -3.5084   -1.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925   -4.7400    0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0811   -4.8809    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8491   -5.9995    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3251   -6.9788    1.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9658   -8.1387    1.6388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8163   -8.6830    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4573   -9.9334    1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8129  -10.3012    2.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4499  -11.4982    2.2039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1820  -12.2409    3.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3019  -13.2289    3.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6239  -12.8649    5.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7597  -13.7652    5.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5762  -15.0401    5.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2608  -15.4197    4.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1157  -14.5177    3.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4647  -11.8612    0.9061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8597  -10.9091    0.2128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0685   -6.7985    1.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2922   -5.6824    1.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277    1.1634   -0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410    0.1607   -1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6998   -2.3382    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661   -0.7531    3.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611   -1.8399    5.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4324   -4.9472    4.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632   -3.8384    1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2126   -3.1492    1.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736   -4.1406   -0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8347   -6.0803    0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2299   -8.8747   -0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6275   -7.9840    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6879   -9.8138    3.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0190  -12.7386    2.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6121  -11.5170    3.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7525  -11.8742    5.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2201  -13.4687    6.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8929  -15.7362    5.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1173  -16.4140    3.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6241  -14.8216    2.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6682   -7.5684    2.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894   -5.6042    1.9802 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 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 41  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  2  0  0  0  0
  7 42  1  0  0  0  0
  8  9  1  0  0  0  0
  8 43  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  2  0  0  0  0
 20 21  2  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  2  0  0  0  0
 25 36  1  0  0  0  0
 26 27  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  1  0  0  0  0
 27 35  1  0  0  0  0
 28 29  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 30  1  0  0  0  0
 29 34  2  0  0  0  0
 30 31  2  0  0  0  0
 30 54  1  0  0  0  0
 31 32  1  0  0  0  0
 31 55  1  0  0  0  0
 32 33  2  0  0  0  0
 32 56  1  0  0  0  0
 33 34  1  0  0  0  0
 33 57  1  0  0  0  0
 34 58  1  0  0  0  0
 35 36  2  0  0  0  0
 37 38  1  0  0  0  0
 37 59  1  0  0  0  0
 38 60  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-13, 777👍, 0💬