Molecule FYI-1005926

A

Molecule Summary:

ID: FYI-1005926
Names:
InChIKey: UURAUHCOJAIIRQ-UHFFFAOYSA-N
SMILES: C=CC3(C)CC(OC(=O)CSCCN(CC)CC)C1(C)C(C)CCC2(CCC(=O)C12)C(C)C3O

Received at FYIcenter.com on: 2023-11-21

Molecule ID: FYI-1005926 Edit

Molecule Structure InChIKey: UURAUHCOJAIIRQ-UHFFFAOYSA-N

Molecule Structure SMILES String: C=CC3(C)CC(OC(=O)CSCCN(CC)CC)C1(C)C(C)CCC2(CCC(=O)C12)C(C)C3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1005926
FYIcenter.com

 34 36  0  0  0  0  0  0  0  0999 V2000
   10.5745   13.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3837   12.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3837   11.0167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5745   10.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5745    8.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1928   10.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1928    8.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0020    8.2665    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0020    6.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8110    6.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6202    6.8914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8110    4.8288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6202    4.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5487    5.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816    4.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198    3.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105    2.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8037    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4639    0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5531    1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8930    2.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5182    2.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216    3.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9430    4.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    2.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4524    1.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1951    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9279    1.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471    1.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8177    6.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    6.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2359    7.2359    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  3  1  0  0  0  0
  7  6  1  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 10  2  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 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  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 21  1  0  0  0  0
 22 13  1  0  0  0  0
 23 22  1  0  0  0  0
 23 18  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  1  0  0  0  0
 27 26  1  0  0  0  0
 27 18  1  0  0  0  0
 28 22  1  0  0  0  0
 29 21  1  0  0  0  0
 30 17  1  0  0  0  0
 31 16  1  0  0  0  0
 32 15  1  0  0  0  0
 33 15  1  0  0  0  0
 34 33  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005926-3D
FYIcenter.com

 81 83  0  0  1  0  0  0  0  0999 V2000
    3.1969   -1.5355   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300   -0.3664   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9269    0.9795    0.3263 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3924    0.7386    1.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2122    2.1633   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817    3.6880    0.0502 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9376    3.6799    1.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8117    3.3538    2.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2599    3.0393    1.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109    3.3556    3.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7898    4.9381    4.2542 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3420    5.9618    3.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5923    7.4224    4.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5532    8.3221    3.9621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8161    7.8774    4.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8654    7.8781    6.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1645    9.6969    4.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2112   10.7541    3.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135    5.1536   -0.5607 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8907    6.1756   -1.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116    4.7192   -1.9946 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.6477    5.9661   -2.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4396    3.8835   -2.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7637    3.5216   -1.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9984    3.7943   -0.1608 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3910    4.5615    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1981    5.6663    1.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7808    6.0465    0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149    7.1508    1.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991    4.8424    0.3808 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1258    2.4728    0.7743 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0295    2.6912    2.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4829    1.1285    0.3611 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1373    0.7458   -0.8576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074   -2.4225   -0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1394   -1.6597    0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715   -0.3747   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998    0.6803    1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248    1.5057    2.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660   -0.2029    2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    1.8140   -0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.1091   -1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9354    3.9217   -0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272    2.5679    3.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    3.1294    4.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4876    5.5378    4.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153    5.8879    2.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    7.7750    3.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888    7.4865    5.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0675    6.8743    4.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6428    8.4872    4.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498    7.4869    6.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6908    7.2468    6.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0331    8.8887    6.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7401    9.9611    3.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0963    9.7640    5.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4926   10.7193    2.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8056   11.7492    4.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1133   10.6379    4.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956    6.1465   -2.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9666    6.0393   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786    7.2244   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228    4.0763   -2.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    6.1891   -3.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962    6.8809   -2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5723    5.8273   -2.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7490    4.3451   -3.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9828    2.9567   -3.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5714    4.0460   -2.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9748    2.4861   -2.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7719    5.0029   -0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1867    3.8953    0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8887    6.5032    1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2529    5.2971    2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624    4.5883    1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1861    2.2017    0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419    3.2274    2.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9007    3.2338    2.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0214    1.7383    2.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8533    0.3838    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5441    0.1944   -1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  2 37  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 33  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5  6  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 43  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  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  1  0  0  0  0
 12 13  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 14  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 18  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 24  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 24 25  1  0  0  0  0
 24 69  1  0  0  0  0
 24 70  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 26 27  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 27 28  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 75  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 33 34  1  0  0  0  0
 33 80  1  0  0  0  0
 34 81  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-25, 2275👍, 0💬