Molecule FYI-1004091

A

Molecule Summary:

ID: FYI-1004091
Names:
InChIKey: WQFGSSPVHSPQKA-DNDOVNLQSA-N
SMILES: CCC5=C(C)C(Cc4[nH]c(C=c3[nH]c(=CC1NC(=O)C(C)C1C(C)S)c2CCC(C(=O)O)Cc23)c(CCC(=O)O)c4C)NC5=O

Received at FYIcenter.com on: 2023-08-10

Molecule ID: FYI-1004091 Edit

Molecule Structure InChIKey: WQFGSSPVHSPQKA-DNDOVNLQSA-N

Molecule Structure SMILES String: CCC5=C(C)C(Cc4[nH]c(C=c3[nH]c(=CC1NC(=O)C(C)C1C(C)S)c2CCC(C(=O)O)Cc23)c(CCC(=O)O)c4C)NC5=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1004091
FYIcenter.com

 45 49  0  0  0  0  0  0  0  0999 V2000
    0.0000   12.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694   11.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617   11.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6617    9.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    8.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0312   10.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0715    9.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4030    9.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8356   10.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0127   12.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2356   10.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0585   12.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4508   11.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2738   13.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7044   14.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6661   12.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6682    9.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9998    9.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2908    7.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3541    6.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0541    5.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3541    4.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9541    4.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2541    5.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8541    5.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    6.7595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    4.3345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9541    6.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4234    5.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5697    7.2304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4639    4.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1727    3.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1096    2.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4096    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0401    1.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938    2.9624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9998    0.6334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5019    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0713    3.9168    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3248    1.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5356    8.7790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1775   11.4983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986   12.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075   13.4372    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  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  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  9  1  0  0  0  0
 12 11  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  2  0  0  0  0
 17 11  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  2  0  0  0  0
 28 24  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30 29  1  0  0  0  0
 30 19  1  0  0  0  0
 31 29  2  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 34  1  0  0  0  0
 37 36  1  0  0  0  0
 37 32  1  0  0  0  0
 38 36  2  0  0  0  0
 39 33  1  0  0  0  0
 40 39  1  0  0  0  0
 41 39  1  0  0  0  0
 42 17  1  0  0  0  0
 42  8  1  0  0  0  0
 43  6  1  0  0  0  0
 44 43  1  0  0  0  0
 44  3  1  0  0  0  0
 45 44  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004091-3D
FYIcenter.com

 89 93  0  0  1  0  0  0  0  0999 V2000
   -0.1646    2.1500    5.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032    1.8125    5.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6675    0.4747    5.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3172    0.1105    4.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848    1.0112    3.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075   -1.3675    4.3420 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0988   -1.7226    4.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3810   -3.2045    4.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7649   -4.1544    3.5846 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660   -5.4306    3.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5831   -6.5216    3.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3262   -7.8055    3.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486   -8.6474    2.5385 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1026   -9.9787    2.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396  -11.0080    1.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6613  -12.4205    2.3001 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0886  -12.3706    2.5113 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6934  -13.6212    2.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8118  -13.8294    2.9314 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7338  -14.5918    1.8826 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6249  -15.8579    2.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761  -13.8166    1.7129 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6756  -13.9420    0.3601 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3521  -13.1785    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215  -13.5099   -1.0653 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -9.9785    4.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3389  -11.2019    5.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3769  -11.1596    6.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2321   -9.9686    7.0618 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7794  -10.6725    8.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5325  -11.3616    9.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4629  -10.7947    8.5571 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5959   -8.6690    6.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4011   -8.7380    4.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292   -5.2321    4.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4922   -6.1773    4.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1974   -6.3103    3.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162   -4.9645    2.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0027   -4.6266    1.6174 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1367   -4.1222    3.4658 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3055   -3.8765    5.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2016   -3.2576    6.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255   -1.7806    5.5864 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016   -0.7472    6.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9982   -0.8176    7.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4419    3.1756    5.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337    1.4767    5.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708    2.0723    4.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1675    1.8596    7.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9246    2.5777    5.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0780    1.9230    3.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238    0.5126    2.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7354    1.3068    3.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410   -1.8414    3.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6424   -1.1975    5.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5165   -1.3510    3.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427   -3.9484    2.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3708   -6.2770    2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546   -8.3369    1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1857  -10.7753    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264  -12.6270    3.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571  -11.6198    2.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1492  -14.8658    0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4725  -15.6355    3.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5519  -16.4387    2.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8064  -16.4968    2.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682  -14.3012    2.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241  -15.0044    0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829  -12.0958    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097  -13.3786    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7953  -13.4956   -0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806  -12.4131   -0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3508  -11.5654    5.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8303  -11.9618    4.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3728  -11.1354    5.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3156  -12.1416    6.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2488   -9.6518    7.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285  -11.4874    9.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2818   -7.8412    6.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6469   -8.4203    6.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1606   -7.1625    5.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2205   -5.8215    5.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5980   -6.9177    2.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1649   -6.8152    3.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0448   -3.2613    3.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8057   -4.0070    6.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5979   -2.7483    6.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8714   -2.5262    5.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0728   -2.7206    5.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  2  3  1  0  0  0  0
  2 49  1  0  0  0  0
  2 50  1  0  0  0  0
  3  4  2  0  0  0  0
  3 44  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 51  1  0  0  0  0
  5 52  1  0  0  0  0
  5 53  1  0  0  0  0
  6  7  1  0  0  0  0
  6 43  1  0  0  0  0
  6 54  1  0  0  0  0
  7  8  1  0  0  0  0
  7 55  1  0  0  0  0
  7 56  1  0  0  0  0
  8  9  1  0  0  0  0
  8 41  2  0  0  0  0
  9 10  1  0  0  0  0
  9 57  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  2  0  0  0  0
 11 12  2  3  0  0  0
 11 58  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 59  1  0  0  0  0
 14 15  2  3  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 60  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 16 61  1  0  0  0  0
 17 18  1  0  0  0  0
 17 62  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 63  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 22 23  1  0  0  0  0
 22 67  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 68  1  0  0  0  0
 24 69  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 25 72  1  0  0  0  0
 26 27  1  0  0  0  0
 26 34  2  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  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 29 30  1  0  0  0  0
 29 33  1  0  0  0  0
 29 77  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 78  1  0  0  0  0
 33 34  1  0  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 35 36  1  0  0  0  0
 35 41  1  0  0  0  0
 36 37  1  0  0  0  0
 36 81  1  0  0  0  0
 36 82  1  0  0  0  0
 37 38  1  0  0  0  0
 37 83  1  0  0  0  0
 37 84  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 85  1  0  0  0  0
 41 42  1  0  0  0  0
 42 86  1  0  0  0  0
 42 87  1  0  0  0  0
 42 88  1  0  0  0  0
 43 44  1  0  0  0  0
 43 89  1  0  0  0  0
 44 45  2  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-25, 2469👍, 0💬