Molecule FYI-1000339

Home > Molecule

A

Molecule Summary:

ID: FYI-1000339
SMILES: CCCCC1=C(C2=C(O1)C=CC(=C2)NS(=O)(=O)C)C(=O)C3=CC=C(C=C3)OCCCN(CCCC)CCCC

Received at FYIcenter.com on: 2021-04-06

Molecule ID: FYI-1000339 Edit

Molecule Structure SMILES String: CCCCC1=C(C2=C(O1)C=CC(=C2)NS(=O)(=O)C)C(=O)C3=CC=C(C=C3)OCCCN(CCCC)CCCC

Download SDF Download SVG Structure in 2D SDF:

FYI-1000339
FYIcenter.com

 39 41  0  0  0  0  0  0  0  0999 V2000
   20.2858   11.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9544   11.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6632    9.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3318    9.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0407    8.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    7.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9081    6.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2774    5.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9774    6.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7100    4.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7733    3.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4038    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9712    5.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4671    2.6629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8997    1.3315    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5683    0.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2312    1.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3323    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.5676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.3676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.3676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3676    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  3  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
  9  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13  7  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  2  0  0  0  0
 18 15  1  0  0  0  0
 19  6  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 26 21  1  0  0  0  0
 27 24  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  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 31  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1000339-3D
FYIcenter.com

 83 85  0  0  0  0  0  0  0  0999 V2000
    1.8122    1.4538   -4.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7068    1.2408   -3.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870   -0.1416   -3.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3662   -0.3457   -1.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096   -1.7130   -1.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7978   -2.9367   -1.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2541   -3.8708   -0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325   -3.1402    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042   -1.8434   -0.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   -3.6724    1.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7194   -5.0319    1.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6276   -5.8077    0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200   -5.2432   -0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7297   -7.1818    1.0240 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9171   -8.3289    0.0960 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6059   -7.7967   -1.2067 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6689   -9.5599    0.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140   -8.5151    1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7752   -3.1114   -2.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5386   -2.2108   -3.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8595   -4.4111   -3.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1065   -4.7940   -3.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2429   -6.0300   -4.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1465   -6.8868   -4.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9005   -6.4909   -4.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7455   -5.2367   -3.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704   -8.1284   -5.1769 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4186   -8.5389   -5.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1824   -9.9007   -6.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4410  -10.5051   -6.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6110  -10.6883   -6.0805 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3099  -11.5813   -4.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4704  -11.6620   -3.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2103  -12.6100   -2.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4792  -12.7377   -1.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7458  -11.2187   -6.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2291  -10.2999   -8.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6705   -8.9291   -7.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1049   -8.0458   -8.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9827    2.4458   -5.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558    1.3812   -4.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    0.7078   -5.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993    2.0203   -3.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7547    1.3522   -4.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7043   -0.9125   -3.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315   -0.2583   -2.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1198    0.4044   -1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4159   -0.1746   -2.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8565   -3.0530    1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1388   -5.4777    2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1323   -5.8634   -0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6225   -7.5203    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126   -7.5596    1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619   -8.8459    2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045   -9.2688    0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9673   -4.1419   -3.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2246   -6.2971   -4.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0485   -7.1653   -4.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7534   -4.9438   -3.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1782   -8.5977   -4.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336   -7.8301   -6.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4411   -9.7753   -7.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7145  -10.5796   -5.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7132   -9.8133   -7.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1755  -11.4560   -7.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0457  -12.5848   -5.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4452  -11.1952   -4.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6802  -10.6583   -3.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3837  -12.0149   -4.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184  -13.6013   -3.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3926  -12.2321   -2.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2929  -13.1701   -2.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3156  -13.3827   -1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8096  -11.7563   -1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4852  -12.1989   -7.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6240  -11.3717   -6.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4595  -10.1884   -8.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0744  -10.7879   -8.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5006   -9.0460   -6.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8552   -8.4324   -6.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9370   -8.5016   -9.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4271   -7.0674   -8.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2768   -7.8937   -9.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2 43  1  0  0  0  0
  2 44  1  0  0  0  0
  3  4  1  0  0  0  0
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
  4  5  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 49  1  0  0  0  0
 11 12  1  0  0  0  0
 11 50  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 51  1  0  0  0  0
 14 15  1  0  0  0  0
 14 52  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 56  1  0  0  0  0
 23 24  2  0  0  0  0
 23 57  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  2  0  0  0  0
 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 30  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 30 31  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 33 34  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 34 35  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 36 37  1  0  0  0  0
 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
 37 38  1  0  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
 38 39  1  0  0  0  0
 38 79  1  0  0  0  0
 38 80  1  0  0  0  0
 39 81  1  0  0  0  0
 39 82  1  0  0  0  0
 39 83  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-07-26, 1621👍, 0💬