Molecule FYI-1007763

A

Molecule Summary:

ID: FYI-1007763
Names:
InChIKey: IXMROOKFPWGDGF-UHFFFAOYSA-N
SMILES: Cc1cc(OCC(=O)O)cc(C)c1Cc3cc(C#Cc2ccc(N(=O)=O)cc2)c(O)c(C(C)C)c3

Received at FYIcenter.com on: 2024-03-15

Molecule ID: FYI-1007763 Edit

Molecule Structure InChIKey: IXMROOKFPWGDGF-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc1cc(OCC(=O)O)cc(C)c1Cc3cc(C#Cc2ccc(N(=O)=O)cc2)c(O)c(C(C)C)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1007763
FYIcenter.com

 35 37  0  0  0  0  0  0  0  0999 V2000
   18.1866   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   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    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    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
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  3  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
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  2  0  0  0  0
 24 20  1  0  0  0  0
 25 24  2  0  0  0  0
 25 17  1  0  0  0  0
 26 14  2  0  0  0  0
 27 26  1  0  0  0  0
 28 26  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  1  0  0  0  0
 32 28  2  0  0  0  0
 32 12  1  0  0  0  0
 33 10  1  0  0  0  0
 34 33  1  0  0  0  0
 35 33  2  0  0  0  0
 35  6  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007763-3D
FYIcenter.com

 62 64  0     0  0  0  0  0  0999 V2000
    1.6832   -2.8455    0.7261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6302    1.6772    0.5960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4460   -0.3183    1.5746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3964    1.3928    2.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8353    2.1920    0.1330 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.1480    0.2876    1.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4036    1.1031    0.5830 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6647    0.8267   -1.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0512   -3.5241    0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -2.2459   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780   -0.1413   -1.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9968    1.0550   -1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3009   -1.3404   -0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1393    0.4817   -1.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0462    1.8322   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801   -1.9524    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739    0.1523   -1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038   -0.7532   -0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063   -4.4098   -0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1381   -3.2914    1.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3660    0.6917   -1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2728    2.0420    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4327    1.4719   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0959   -0.3577   -3.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8193    2.4548    0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872   -0.4323   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6053    0.6424    0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9506   -0.1625   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324    0.1583    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4958    0.6433    1.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348    1.3628   -0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1789   -0.7333    0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1839    1.6758   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5279   -0.4201    0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0304    0.7844    0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1669    1.7977   -2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781    0.4821   -2.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2732   -4.1204    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496   -1.5821   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803    1.0879   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8375   -4.6022   -1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4633   -3.9478   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361   -5.3762   -0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0163   -2.7826    1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7514   -2.6800    2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744   -4.2457    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2601    0.2616   -1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3368    2.6471    1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3901   -1.1875   -2.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0724   -0.8088   -3.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8349    0.2533   -3.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1598    1.6944    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773    3.0496   -0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737    3.1442    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5955   -2.5206    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2201    0.8297   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1382   -0.3497    0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871    2.0678   -0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8016   -1.6761    1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5403    2.6232   -0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1578   -1.1385    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0425   -0.3395    2.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 55  1  0  0  0  0
  2 23  1  0  0  0  0
  2 27  1  0  0  0  0
  3 30  1  0  0  0  0
  3 62  1  0  0  0  0
  4 30  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7 35  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 38  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 39  1  0  0  0  0
 14 21  1  0  0  0  0
 14 24  1  0  0  0  0
 15 22  2  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 18 26  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 23  2  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 28  3  0  0  0  0
 27 30  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 29  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 58  1  0  0  0  0
 32 34  2  0  0  0  0
 32 59  1  0  0  0  0
 33 35  2  0  0  0  0
 33 60  1  0  0  0  0
 34 35  1  0  0  0  0
 34 61  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-03-23, 1145👍, 0💬