Molecule FYI-1014045

A

Molecule Summary:

ID: FYI-1014045
Names:
InChIKey: REPOUYUGYHYBPU-UHFFFAOYSA-N
SMILES: CC3Cc4ccc6c7cc1c8c(CC2C(C)CCCC12)c%10ccnc%11sc9c(CCCC(=O)O)c(c5CCC(C3)c4c56)c7c8c9c%10%11

Received at FYIcenter.com on: 2025-02-22

Molecule ID: FYI-1014045 Edit

Molecule Structure InChIKey: REPOUYUGYHYBPU-UHFFFAOYSA-N

Molecule Structure SMILES String: CC3Cc4ccc6c7cc1c8c(CC2C(C)CCCC12)c%10ccnc%11sc9c(CCCC(=O)O)c(c5CCC(C3)c4c56)c7c8c9c%10%11

Download SDF Download SVG Structure in 2D SDF:

FYI-1014045
FYIcenter.com

 46 56  0  0  0  0  0  0  0  0999 V2000
    9.9220    3.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9971    2.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8297    1.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9048    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5875    2.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5125    3.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6797    4.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6048    5.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3625    6.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1953    5.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2702    4.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2392    7.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0326    8.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8261    7.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6196    8.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    7.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065    8.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065    9.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9494   11.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0326    9.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9973   10.6299    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5639   11.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3280   13.3592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3333   14.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6712   13.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1504   12.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4232   11.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6186   12.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8669   12.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0267   12.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9382   14.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2749   12.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3635   10.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2036   10.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9553   10.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8093    9.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9084    8.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7545    7.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7719    6.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0142    5.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0893    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4457    8.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4457    9.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5688   10.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2392   10.3943    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  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11  6  1  0  0  0  0
 12  9  2  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 23  1  0  0  0  0
 20 17  2  0  0  0  0
 21 13  2  0  0  0  0
 22 21  1  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
 27 26  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 31  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 30  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 40  8  1  0  0  0  0
 41 40  2  0  0  0  0
 42 41  1  0  0  0  0
 42  1  2  0  0  0  0
 43 39  2  0  0  0  0
 43 12  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 45 37  1  0  0  0  0
 45 28  2  0  0  0  0
 46 44  2  0  0  0  0
 46 21  1  0  0  0  0
 19 46  1  0  0  0  0
 19 27  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014045-3D
FYIcenter.com

 85 95  0  0  1  0  0  0  0  0999 V2000
    1.0640   -1.7868   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235   -2.2190   -0.2308 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0934   -3.7073   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063   -3.9353    0.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272   -5.1419    1.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527   -5.1932    2.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6925   -4.0594    2.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8566   -3.9675    3.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7960   -4.8735    4.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5077   -4.3675    6.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0826   -3.1125    6.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -2.6361    7.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7611   -3.8476    8.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9836   -4.8449    8.7736 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.6767   -4.4239   10.1449 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.7499   -5.1309   10.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1672   -3.0089   10.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1103   -2.8715    8.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8567   -3.6830    7.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6474   -4.7650    7.3282 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.5341   -1.2423    8.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7949   -0.3264    9.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6312    0.7842    8.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1124    1.2303    7.7891 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6134    0.5394    6.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6677    1.1065    5.1581 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4978   -0.0779    4.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4088   -0.0615    3.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8161    1.3521    3.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7333    1.6703    4.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2255    3.1240    4.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    3.4781    3.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2284    2.8311    2.5677 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500    4.6346    3.7858 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7914   -1.4117    3.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7451   -1.6026    2.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3287   -0.3619    1.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626   -0.2212    1.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4971   -1.5054    0.8113 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9966   -1.5023    0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0200   -2.8072    1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1564   -2.8627    2.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2040   -2.6051    4.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9161   -2.3078    5.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5581   -1.1154    5.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9168   -0.6419    6.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737   -0.7319   -0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5030   -1.7536    0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171   -2.3452   -1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104   -1.7733   -1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4741   -3.9502   -1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714   -4.3945    0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3683   -6.0713    1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2477   -6.1953    2.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8505   -5.9336    4.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9590   -4.4464    8.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3308   -3.5519    9.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6445   -5.8811    8.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8332   -4.4269   10.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7742   -4.9186   10.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5964   -6.1980   11.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6961   -4.6909   11.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6300   -2.6201   10.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2751   -2.4103    9.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1038   -3.1512    9.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2295   -1.8047    8.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8021   -4.2195    7.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8313   -2.9545    6.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1205   -5.7088    7.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4332   -0.5518   10.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9707    1.3602    9.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5171    1.5946    2.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6053    2.0964    3.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1655    1.4804    5.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8730    0.9930    4.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0631    3.8282    4.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6332    3.2639    5.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    5.0686    4.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0864   -0.0821    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    0.3639    2.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9360    0.5534    0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3050    0.1436    2.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8133   -1.5026   -0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5766   -0.4921    1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703   -2.0317    1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  2  3  1  0  0  0  0
  2 40  1  0  0  0  0
  2 50  1  0  0  0  0
  3  4  1  0  0  0  0
  3 51  1  0  0  0  0
  3 52  1  0  0  0  0
  4  5  1  0  0  0  0
  4 41  2  0  0  0  0
  5  6  2  0  0  0  0
  5 53  1  0  0  0  0
  6  7  1  0  0  0  0
  6 54  1  0  0  0  0
  7  8  1  0  0  0  0
  7 42  2  0  0  0  0
  8  9  1  0  0  0  0
  8 43  2  0  0  0  0
  9 10  2  0  0  0  0
  9 55  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 44  2  0  0  0  0
 12 13  1  0  0  0  0
 12 21  2  0  0  0  0
 13 14  1  0  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 14 58  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 59  1  0  0  0  0
 16 60  1  0  0  0  0
 16 61  1  0  0  0  0
 16 62  1  0  0  0  0
 17 18  1  0  0  0  0
 17 63  1  0  0  0  0
 17 64  1  0  0  0  0
 18 19  1  0  0  0  0
 18 65  1  0  0  0  0
 18 66  1  0  0  0  0
 19 20  1  0  0  0  0
 19 67  1  0  0  0  0
 19 68  1  0  0  0  0
 20 69  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  2  0  0  0  0
 22 70  1  0  0  0  0
 23 24  1  0  0  0  0
 23 71  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 45  1  0  0  0  0
 28 29  1  0  0  0  0
 28 35  1  0  0  0  0
 29 30  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 31  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 31 32  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 78  1  0  0  0  0
 35 36  2  0  0  0  0
 35 43  1  0  0  0  0
 36 37  1  0  0  0  0
 36 42  1  0  0  0  0
 37 38  1  0  0  0  0
 37 79  1  0  0  0  0
 37 80  1  0  0  0  0
 38 39  1  0  0  0  0
 38 81  1  0  0  0  0
 38 82  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 83  1  0  0  0  0
 40 84  1  0  0  0  0
 40 85  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-03-12, 1252👍, 0💬