Molecule FYI-1003821

A

Molecule Summary:

ID: FYI-1003821
Names:
InChIKey: WMGNMKXGSGXIIT-GEVRCRHISA-N
SMILES: C/C=C/%10CN8C%11=C7N(CC2C1CC3c5c(CC(C1COC2(C)O)N3C)c4ccccc4n5C)c6ccccc6C79CC8C(C(=O)OC)(C9O)C%10C%11

Received at FYIcenter.com on: 2023-07-28

Molecule ID: FYI-1003821 Edit

Molecule Structure InChIKey: WMGNMKXGSGXIIT-GEVRCRHISA-N

Molecule Structure SMILES String: C/C=C/%10CN8C%11=C7N(CC2C1CC3c5c(CC(C1COC2(C)O)N3C)c4ccccc4n5C)c6ccccc6C79CC8C(C(=O)OC)(C9O)C%10C%11

Download SDF Download SVG Structure in 2D SDF:

FYI-1003821
FYIcenter.com

 51 61  0  0  0  0  0  0  0  0999 V2000
    7.6898    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4172    0.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0879    2.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4266    4.0202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0227    5.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5523    2.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795    2.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5073    3.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8565    3.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848    4.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5618    5.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7839    6.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6161    7.5516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2905    7.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5924    8.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427    8.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5911    7.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2890    6.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    6.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6013    8.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2945    9.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2412   10.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5715   10.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8850   11.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8702   12.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5633   13.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2714   14.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2864   13.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9728   12.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6809   12.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6959   11.4955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0026   10.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6109    8.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6880    9.8742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5931   11.9430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6955   11.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7188   14.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9732   15.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2487   16.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2695   15.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152   14.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7398   13.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2153   12.3599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9132   11.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397    5.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1574    5.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383    3.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383    1.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691    3.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13  6  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 15  1  0  0  0  0
 20 12  1  0  0  0  0
 21 14  1  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 26  2  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
 30 23  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 33 22  1  0  0  0  0
 34 33  1  0  0  0  0
 35 33  1  0  0  0  0
 36 29  1  0  0  0  0
 36 25  1  0  0  0  0
 37 36  1  0  0  0  0
 38 27  1  0  0  0  0
 39 38  2  0  0  0  0
 40 39  1  0  0  0  0
 41 40  2  0  0  0  0
 42 41  1  0  0  0  0
 43 42  2  0  0  0  0
 43 38  1  0  0  0  0
 44 43  1  0  0  0  0
 44 26  1  0  0  0  0
 45 44  1  0  0  0  0
 46 12  1  0  0  0  0
 46  9  1  0  0  0  0
 47 46  1  0  0  0  0
 48  9  1  0  0  0  0
 49 48  2  0  0  0  0
 50 48  1  0  0  0  0
 51 50  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003821-3D
FYIcenter.com

 99109  0  0  1  0  0  0  0  0999 V2000
    1.9137   -1.2380    2.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3508   -1.7531    0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4904   -2.9743    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977   -4.3980    0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294   -5.3041   -0.6091 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6784   -5.1449   -1.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640   -5.5544   -2.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -5.5562   -3.9527 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4890   -4.3683   -4.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3307   -4.0937   -5.5686 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4887   -2.9330   -5.3580 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.3915   -2.6836   -4.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4473   -3.1298   -6.1147 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9232   -4.5412   -5.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8728   -4.4294   -3.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2062   -2.8126   -2.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9599   -1.3756   -4.1803 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7303   -1.7035   -4.9265 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1505   -1.1890   -6.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1399   -2.1252   -6.7065 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4676   -3.5238   -6.8019 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1857   -3.8720   -8.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2161   -4.1694   -6.9532 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0334   -1.3410   -5.6068 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1390   -0.3953   -5.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3151   -5.0893   -3.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6269   -4.6638   -3.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7204   -5.0799   -4.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5897   -6.0221   -5.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3750   -6.6181   -5.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3138   -6.0206   -4.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0721   -5.8773   -5.2756 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1036   -6.9428   -5.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0045   -6.2760   -5.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6317   -6.8610   -6.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8512   -7.4840   -7.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4663   -7.5406   -6.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8135   -6.9991   -5.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5922   -6.3829   -4.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343   -5.7001   -3.4917 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3432   -6.3389   -2.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896   -5.1710   -1.3874 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.5200   -3.6905   -2.0602 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.3274   -2.8179   -1.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284   -3.2232   -1.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224   -1.4920   -1.9646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -0.5267   -1.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094   -4.2686   -3.5249 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9279   -3.4041   -4.5587 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943   -2.9957   -1.2359 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1742   -3.7587   -1.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920   -0.9203    2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3207   -1.9519    2.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3074   -0.3310    1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391   -0.8873    0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2630   -4.5259    0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849   -4.6502    1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1866   -4.3745   -3.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8322   -3.5049   -4.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7650   -5.0194   -5.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5952   -2.7834   -6.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5066   -2.5191   -5.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8776   -2.7181   -3.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4130   -3.2381   -6.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9144   -2.4680   -2.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2376   -3.0117   -2.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9396   -0.3887   -3.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9167   -1.8388   -4.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8743   -1.0647   -7.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6689   -0.2153   -6.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1222   -3.3351   -8.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5418   -3.6573   -9.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4045   -4.9481   -8.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7528   -4.0632   -6.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6849    0.5817   -4.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9392   -0.2598   -5.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5814   -0.6970   -4.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7939   -3.8346   -2.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6873   -4.5874   -4.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4012   -6.2326   -5.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1917   -7.2373   -6.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5971   -7.8429   -4.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6807   -7.1533   -6.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3376   -6.6366   -4.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7149   -6.8259   -6.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3642   -7.9396   -7.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982   -8.0858   -7.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7531   -7.1002   -5.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703   -7.2630   -2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3470   -6.5818   -2.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3870   -5.2849   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8890   -0.0758   -1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057    0.2590   -0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870   -0.9304   -0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4426   -4.4626   -3.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4924   -3.7390   -5.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3636   -2.0030   -1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0300   -3.6215   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4537   -3.3141   -2.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  2  3  2  0  0  0  0
  2 55  1  0  0  0  0
  3  4  1  0  0  0  0
  3 50  1  0  0  0  0
  4  5  1  0  0  0  0
  4 56  1  0  0  0  0
  4 57  1  0  0  0  0
  5  6  1  0  0  0  0
  5 42  1  0  0  0  0
  6  7  2  0  0  0  0
  6 51  1  0  0  0  0
  7  8  1  0  0  0  0
  7 40  1  0  0  0  0
  8  9  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 58  1  0  0  0  0
  9 59  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 60  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 61  1  0  0  0  0
 12 13  1  0  0  0  0
 12 62  1  0  0  0  0
 12 63  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 13 64  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 65  1  0  0  0  0
 16 66  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 17 67  1  0  0  0  0
 18 19  1  0  0  0  0
 18 68  1  0  0  0  0
 19 20  1  0  0  0  0
 19 69  1  0  0  0  0
 19 70  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 71  1  0  0  0  0
 22 72  1  0  0  0  0
 22 73  1  0  0  0  0
 23 74  1  0  0  0  0
 24 25  1  0  0  0  0
 25 75  1  0  0  0  0
 25 76  1  0  0  0  0
 25 77  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  2  0  0  0  0
 27 28  2  0  0  0  0
 27 78  1  0  0  0  0
 28 29  1  0  0  0  0
 28 79  1  0  0  0  0
 29 30  2  0  0  0  0
 29 80  1  0  0  0  0
 30 31  1  0  0  0  0
 30 81  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
 33 84  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  2  0  0  0  0
 35 36  2  0  0  0  0
 35 85  1  0  0  0  0
 36 37  1  0  0  0  0
 36 86  1  0  0  0  0
 37 38  2  0  0  0  0
 37 87  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
 40 41  1  0  0  0  0
 40 48  1  0  0  0  0
 41 42  1  0  0  0  0
 41 89  1  0  0  0  0
 41 90  1  0  0  0  0
 42 43  1  0  0  0  0
 42 91  1  0  0  0  0
 43 44  1  0  0  0  0
 43 48  1  0  0  0  0
 43 50  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 92  1  0  0  0  0
 47 93  1  0  0  0  0
 47 94  1  0  0  0  0
 48 49  1  0  0  0  0
 48 95  1  0  0  0  0
 49 96  1  0  0  0  0
 50 51  1  0  0  0  0
 50 97  1  0  0  0  0
 51 98  1  0  0  0  0
 51 99  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-09, 1529👍, 0💬