Molecule FYI-1000938

Home > Molecule

A

Molecule Summary:

ID: FYI-1000938
SMILES: O=S(NC(NC1=C(CCC2)C2=CC=C1C3=CC=NC(OC)=C3)=O)(N(C4=CN(C)N=C4)C5CCOCC5)=O

Received at FYIcenter.com on: 2021-07-20

Molecule ID: FYI-1000938 Edit

Molecule Structure SMILES String: O=S(NC(NC1=C(CCC2)C2=CC=C1C3=CC=NC(OC)=C3)=O)(N(C4=CN(C)N=C4)C5CCOCC5)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1000938
FYIcenter.com

 37 41  0  0  0  0  0  0  0  0999 V2000
    4.1498    2.4033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.6157    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6591    1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2285    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6209    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    8.5157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.5157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.2157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7700    6.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    7.8701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1602    9.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    7.8701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    6.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5498    2.4033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  6  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 19  2  0  0  0  0
 22 15  1  0  0  0  0
 23  4  2  0  0  0  0
 24  2  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  1  0  0  0  0
 29 27  1  0  0  0  0
 30 29  2  0  0  0  0
 30 25  1  0  0  0  0
 31 24  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 31  1  0  0  0  0
 37  2  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1000938-3D
FYIcenter.com

 67 71  0  0  0  0  0  0  0  0999 V2000
    4.6152   -3.2860    0.9810 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0294   -2.2906    0.1186 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9773   -1.2839    0.9214 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5945   -1.4650    2.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5647   -0.6292    2.6279 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095   -0.6042    3.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5110   -1.7649    4.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4053   -3.1356    3.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929   -3.7212    4.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917   -3.0736    6.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1233   -1.7650    5.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0909   -0.6532    6.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592    0.4882    6.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1388    0.5763    4.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897    1.8703    4.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2803    3.0960    4.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288    4.2874    4.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0239    4.3709    3.7811 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5097    3.2069    3.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5967    3.2257    2.4717 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2467    4.4930    2.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542    1.9593    3.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800   -2.2144    3.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2971   -1.2105   -0.4003 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9068   -1.7318   -1.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6381   -1.3656   -2.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3731   -2.2025   -3.6535 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3156   -2.3013   -5.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1792   -3.0292   -2.9569 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8626   -2.7723   -1.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2870   -0.7242    0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5888    0.0656    1.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5604    0.8512    2.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3237    1.7418    1.8536 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1747    1.0187    0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660    0.1691    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2692   -2.6778   -1.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713   -0.9442    0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656    0.2179    2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3107   -3.7148    4.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208   -3.1156    2.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651   -4.8143    4.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152   -3.4454    4.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2124   -3.6575    6.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155   -2.9365    6.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5523   -0.6564    7.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6172    1.3335    6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3877    3.1419    5.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665    5.2330    4.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1511    4.3782    1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5575    4.8410    3.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6091    5.2341    1.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4534    1.0653    3.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9589   -0.6351   -3.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5145   -1.6575   -5.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1055   -3.3407   -5.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2768   -1.9819   -5.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3305   -3.3442   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7854   -1.5960    1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0475   -0.6108    2.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    0.7554    1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2296    0.1907    3.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0191    1.4425    3.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8702    0.4125    1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7718    1.7467    0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0696   -0.4439   -0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8718    0.8445   -0.6991 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 24  1  0  0  0  0
  2 37  2  0  0  0  0
  3  4  1  0  0  0  0
  3 38  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  2  0  0  0  0
  5  6  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 10  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 10 11  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 46  1  0  0  0  0
 13 14  2  0  0  0  0
 13 47  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 48  1  0  0  0  0
 17 18  2  0  0  0  0
 17 49  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 24 25  1  0  0  0  0
 24 31  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 26 54  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 30  2  0  0  0  0
 30 58  1  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 31 59  1  0  0  0  0
 32 33  1  0  0  0  0
 32 60  1  0  0  0  0
 32 61  1  0  0  0  0
 33 34  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 36 66  1  0  0  0  0
 36 67  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2021-08-13, 3636👍, 0💬