Molecule FYI-1003530

A

Molecule Summary:

ID: FYI-1003530
Names:
InChIKey: IHPVSXBVJVDCFE-NRRXOJHMSA-N
SMILES: CCC(/C=C\\3OC(=O)C4=C(c1cc(O)ccc1c2cccc(CNC)c2)C5CCC34C6c8c(CCC56)c(=CCCC7CCCC7)oc8=O)Cc9ccccc9

Received at FYIcenter.com on: 2023-06-28

Molecule ID: FYI-1003530 Edit

Molecule Structure InChIKey: IHPVSXBVJVDCFE-NRRXOJHMSA-N

Molecule Structure SMILES String: CCC(/C=C\3OC(=O)C4=C(c1cc(O)ccc1c2cccc(CNC)c2)C5CCC34C6c8c(CCC56)c(=CCCC7CCCC7)oc8=O)Cc9ccccc9

Download SDF Download SVG Structure in 2D SDF:

FYI-1003530
FYIcenter.com

 55 63  0  0  0  0  0  0  0  0999 V2000
    7.7036    7.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8016    7.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8016    9.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    9.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892   11.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1767   11.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1767   13.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892   13.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8016   13.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8016   11.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6139    9.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4263    9.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1736    9.7081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2559    8.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8921    8.8323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9416    7.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178    6.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354    5.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7827    5.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1460    6.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2830    7.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3300    6.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9063    5.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8240    4.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1653    4.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5890    5.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6714    6.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3571    7.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8407    9.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6984    7.5880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8418    6.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0294    5.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0294    4.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2170    3.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2170    2.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3264    1.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1076    1.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1765    5.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2589    6.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9176    6.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4938    5.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114    4.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7527    4.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704    3.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2466    2.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1642    1.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5055    1.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9294    2.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2707    3.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1882    2.1208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5296    2.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0117    3.8739    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
 10  9  2  0  0  0  0
 10  5  1  0  0  0  0
 11  3  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 16  2  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
 21 12  1  0  0  0  0
 21 16  1  0  0  0  0
 22 21  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  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 27 22  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 28  1  0  0  0  0
 31 30  1  0  0  0  0
 31 26  1  0  0  0  0
 32 31  2  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 35  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
 39 35  1  0  0  0  0
 40 17  1  0  0  0  0
 41 40  2  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 42  2  0  0  0  0
 45 44  1  0  0  0  0
 46 45  2  0  0  0  0
 46 40  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  2  0  0  0  0
 49 48  1  0  0  0  0
 50 49  2  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 51  2  0  0  0  0
 55 47  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003530-3D
FYIcenter.com

108116  0  0  1  0  0  0  0  0999 V2000
    5.1983   -1.1120    2.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1342   -0.1665    2.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8153   -0.1753    2.0131 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0590   -1.4486    2.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2688   -2.1053    1.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651   -3.3109    1.8332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340   -4.2799    1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377   -5.4904    1.2925 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8621   -3.5832   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140   -4.0688   -1.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0755   -4.1942   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0266   -3.1284   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2606   -3.1972    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1686   -2.1806    0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5593   -4.2766    0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6670   -5.3355    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4686   -5.3539    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6902   -6.5995    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6268   -7.4670    1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9053   -8.6489    1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1768   -8.9584   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777   -8.0920   -1.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226   -8.3154   -2.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444   -8.2857   -3.6039 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3490   -8.5256   -4.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9761   -6.9509   -1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0050   -3.5416   -2.3969 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.4001   -3.3906   -2.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0318   -2.5367   -1.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2629   -2.1837   -0.2584 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1902   -1.2442   -1.3676 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8804    0.0584   -2.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027    0.4410   -3.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230   -0.3736   -3.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9709   -1.7729   -3.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6614   -2.2053   -2.5330 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3379    1.8268   -3.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2893    2.6795   -3.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885    4.0730   -3.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8678    5.1373   -4.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760    6.5005   -3.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3413    6.9176   -3.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2575    8.4204   -3.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6614    8.8667   -3.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012    7.6310   -4.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930    2.2453   -2.6433 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5370    1.3948   -1.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6777    1.7736   -0.4396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668    0.9304    2.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419    0.9495    3.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9985    2.0174    4.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5840    2.1541    6.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362    1.2063    6.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3354    0.0987    5.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314   -0.0266    4.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1136   -1.0155    2.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4415   -0.8454    1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807   -2.1573    2.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482    0.8464    2.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9574   -0.4068    3.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0464    0.0211    0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1564   -1.9164    3.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8547   -2.1543   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7477   -1.3739   -0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4649   -4.2932    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9343   -6.1818    1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1156   -7.2199    2.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978   -9.3216    1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064   -9.8785   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633   -7.5231   -2.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975   -9.2741   -2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8669   -8.9992   -3.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787   -7.7568   -4.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754   -9.5110   -4.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969   -8.4848   -5.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0019   -6.3150   -1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998   -4.2107   -3.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243   -4.3981   -2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0699   -2.9801   -3.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7395   -3.1155   -0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5860   -1.6366   -1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0718   -0.9906   -0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4653   -0.3181   -3.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346   -0.0218   -4.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7606   -2.4324   -4.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1146   -1.8653   -4.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916   -2.3699   -2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2140    2.3218   -4.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    4.0458   -2.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    4.3577   -3.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3277    5.1525   -5.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9165    4.9076   -4.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3629    6.4674   -2.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184    6.6673   -2.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5965    6.4075   -3.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8881    8.9489   -2.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591    8.6207   -4.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2110    9.1720   -2.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517    9.7102   -4.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945    7.6859   -4.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9951    7.5097   -5.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9100    0.8723    1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    1.8921    2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545    2.7683    4.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9065    3.0145    6.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834    1.3353    7.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061   -0.6566    6.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3715   -0.8884    4.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  2  3  1  0  0  0  0
  2 59  1  0  0  0  0
  2 60  1  0  0  0  0
  3  4  1  0  0  0  0
  3 49  1  0  0  0  0
  3 61  1  0  0  0  0
  4  5  2  0  0  0  0
  4 62  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  2  0  0  0  0
 12 63  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 64  1  0  0  0  0
 15 16  2  0  0  0  0
 15 65  1  0  0  0  0
 16 17  1  0  0  0  0
 16 66  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  2  0  0  0  0
 19 20  2  0  0  0  0
 19 67  1  0  0  0  0
 20 21  1  0  0  0  0
 20 68  1  0  0  0  0
 21 22  2  0  0  0  0
 21 69  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 70  1  0  0  0  0
 23 71  1  0  0  0  0
 24 25  1  0  0  0  0
 24 72  1  0  0  0  0
 25 73  1  0  0  0  0
 25 74  1  0  0  0  0
 25 75  1  0  0  0  0
 26 76  1  0  0  0  0
 27 28  1  0  0  0  0
 27 36  1  0  0  0  0
 27 77  1  0  0  0  0
 28 29  1  0  0  0  0
 28 78  1  0  0  0  0
 28 79  1  0  0  0  0
 29 30  1  0  0  0  0
 29 80  1  0  0  0  0
 29 81  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 31 82  1  0  0  0  0
 32 33  2  0  0  0  0
 32 47  1  0  0  0  0
 33 34  1  0  0  0  0
 33 37  1  0  0  0  0
 34 35  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
 35 36  1  0  0  0  0
 35 85  1  0  0  0  0
 35 86  1  0  0  0  0
 36 87  1  0  0  0  0
 37 38  2  3  0  0  0
 37 46  1  0  0  0  0
 38 39  1  0  0  0  0
 38 88  1  0  0  0  0
 39 40  1  0  0  0  0
 39 89  1  0  0  0  0
 39 90  1  0  0  0  0
 40 41  1  0  0  0  0
 40 91  1  0  0  0  0
 40 92  1  0  0  0  0
 41 42  1  0  0  0  0
 41 45  1  0  0  0  0
 41 93  1  0  0  0  0
 42 43  1  0  0  0  0
 42 94  1  0  0  0  0
 42 95  1  0  0  0  0
 43 44  1  0  0  0  0
 43 96  1  0  0  0  0
 43 97  1  0  0  0  0
 44 45  1  0  0  0  0
 44 98  1  0  0  0  0
 44 99  1  0  0  0  0
 45100  1  0  0  0  0
 45101  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 49 50  1  0  0  0  0
 49102  1  0  0  0  0
 49103  1  0  0  0  0
 50 51  1  0  0  0  0
 50 55  2  0  0  0  0
 51 52  2  0  0  0  0
 51104  1  0  0  0  0
 52 53  1  0  0  0  0
 52105  1  0  0  0  0
 53 54  2  0  0  0  0
 53106  1  0  0  0  0
 54 55  1  0  0  0  0
 54107  1  0  0  0  0
 55108  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-05, 1836👍, 0💬