Molecule FYI-1004766

A

Molecule Summary:

ID: FYI-1004766
Names:
InChIKey: ISQAPFMBJFZOLG-UHFFFAOYSA-N
SMILES: CC(C)(C)Oc3cc(CCC(C)(C)N2Cc1ccc(S(C)(=O)=O)cc1C2)ccc3O

Received at FYIcenter.com on: 2023-09-23

Molecule ID: FYI-1004766 Edit

Molecule Structure InChIKey: ISQAPFMBJFZOLG-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)(C)Oc3cc(CCC(C)(C)N2Cc1ccc(S(C)(=O)=O)cc1C2)ccc3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1004766
FYIcenter.com

 30 32  0  0  0  0  0  0  0  0999 V2000
   11.0780    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3780    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6780    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3780    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3780    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4406    7.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0406    7.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2493    5.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125    4.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3819    4.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125    2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    4.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.3041    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0153    3.3124    0.0000 O   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  2  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  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  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 20  1  0  0  0  0
 21 17  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 25 19  1  0  0  0  0
 26 23  1  0  0  0  0
 27 26  2  0  0  0  0
 28 26  2  0  0  0  0
 29 26  1  0  0  0  0
 30  7  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004766-3D
FYIcenter.com

 63 65  0     1  0  0  0  0  0999 V2000
   -7.6645    0.4161   -0.1974 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3563   -0.1300   -0.7199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1634    1.7837   -0.1660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9391   -0.4282   -1.3509 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3078    2.5463    0.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590   -0.8350   -0.3577 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3752   -1.6970    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156   -0.8637    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7327   -1.5623   -0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7303    0.2811    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7900   -0.5664   -0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2031    0.5128    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1856   -2.8100   -0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7719   -2.3260    1.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679   -0.2064   -0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1553   -0.6228   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9645    1.5670    0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598    0.5245   -0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9349    0.4402    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3440    1.5269    0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783   -0.1432   -0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7355    1.8679   -0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1725    0.5325   -0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3048   -0.4028    1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297    2.5434   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1481    1.8760   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8567   -0.7890    0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8326   -1.8312    0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1740   -1.4599    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0835    0.2553    1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849   -0.1007    1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6928   -1.5324    0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9040   -2.4522    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8271   -1.8378   -1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1904    1.1734    0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052    0.1133    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0084   -3.5341   -0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295   -3.3773   -0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986   -2.4134   -1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908   -1.6205    2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444   -2.9880    1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487   -2.9764    1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -0.9560   -1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380    0.4951   -1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5922   -1.4783   -0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5100    2.4006    1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9502    2.3497    1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9940   -1.1834   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7921    2.3978   -0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3916   -0.4552    1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8870   -1.4100    1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0355    0.1754    2.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8963    3.5897    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9239   -1.3872    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5406   -2.4877    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2532   -2.4652    1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8940   -0.7211   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0221   -2.1782   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6234   -1.9870    0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7645    1.0453    1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1608    0.7072    1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5561   -0.2165    2.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0969    3.4620    0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 19  1  0  0  0  0
  1 24  1  0  0  0  0
  2 23  1  0  0  0  0
  2 27  1  0  0  0  0
  5 26  1  0  0  0  0
  5 63  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  2  0  0  0  0
 16 45  1  0  0  0  0
 17 20  2  0  0  0  0
 17 46  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 22 25  2  0  0  0  0
 22 49  1  0  0  0  0
 23 26  2  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
 25 53  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-05, 638👍, 0💬