Molecule FYI-1014495

A

Molecule Summary:

ID: FYI-1014495
Names:
InChIKey: CCQIKOVZLYUNQX-DEDYPNTBSA-M
SMILES: C=CCOc2ccc(/C=N/c1ccc(C(C)C)cc1)c([O-])c2

Received at FYIcenter.com on: 2025-04-23

Molecule ID: FYI-1014495 Edit

Molecule Structure InChIKey: CCQIKOVZLYUNQX-DEDYPNTBSA-M

Molecule Structure SMILES String: C=CCOc2ccc(/C=N/c1ccc(C(C)C)cc1)c([O-])c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1014495
FYIcenter.com

 22 23  0  0  0  0  0  0  0  0999 V2000
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  1  0  0  0
  8  9  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  6  0  0  0
 12 21  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014495-3D
FYIcenter.com

 42 43  0  0  0  0  0  0  0  0999 V2000
    2.3298   -0.7538    1.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   -0.4703    0.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062    0.6322   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    0.0573   -1.0714 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5804    0.9668   -1.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7175    0.4578   -2.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5832    1.3239   -3.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3044    2.7066   -3.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2785    3.5771   -3.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3833    3.1124   -4.2890 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2708    3.9750   -4.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5052    5.3016   -4.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4508    6.0860   -5.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2010    5.5532   -6.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2243    6.4081   -7.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6371    5.8308   -6.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8632    6.5921   -8.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9830    4.2147   -6.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0297    3.4429   -5.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1467    3.2777   -2.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8468    4.5220   -2.4821 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3027    2.3416   -1.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034   -1.5651    1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4973   -0.1887    0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4074   -1.0515    1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5892    1.3546    0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1257    1.1232   -0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9410   -0.6026   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851    0.9352   -3.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0054    4.6445   -3.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9585    5.7371   -3.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5941    7.1146   -4.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2382    7.4069   -6.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7041    4.8135   -7.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9488    5.7972   -5.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3597    6.4473   -7.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8317    5.6376   -9.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6023    7.2276   -9.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8836    7.0701   -8.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5543    3.7514   -7.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8785    2.4041   -6.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3937    2.7439   -1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  2  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  2  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
 11 12  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
$$$$

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2025-05-12, 2825👍, 0💬