Molecule FYI-1004768

A

Molecule Summary:

ID: FYI-1004768
Names:
InChIKey: DWJXYEABWRJFSP-XOBRGWDASA-N
SMILES: C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c2ccccc2

Received at FYIcenter.com on: 2023-09-23

Molecule ID: FYI-1004768 Edit

Molecule Structure InChIKey: DWJXYEABWRJFSP-XOBRGWDASA-N

Molecule Structure SMILES String: C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c2ccccc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1004768
FYIcenter.com

 31 32  0  0  1  0  0  0  0  0999 V2000
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4618    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0618    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 F   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  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  1  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
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 16  1  0  0  0  0
  2 20  1  6  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  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  2  0  0  0  0
 29 24  1  0  0  0  0
 30 28  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004768-3D
FYIcenter.com

 57 58  0     1  0  0  0  0  0999 V2000
    5.1898    1.0038    2.6484 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3434    1.3335   -1.9330 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3273   -0.6396   -0.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6504    1.2759    1.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0937   -0.9495    1.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7217   -1.4050   -1.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760   -0.7525    0.1727 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044   -2.7059    0.0887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7402   -0.7421   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4034    0.4227    0.7306 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2271   -2.5968   -0.0138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7605    1.6849    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122    0.4259    0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2183    0.5143   -1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9924   -1.9842   -1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4211   -0.8768    0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588   -1.3472    0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9174   -3.8333    0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    1.7442   -1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104    2.7913    1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719   -2.0921   -0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5225   -2.3679   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7238    2.9096   -1.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170    3.9567    0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147   -1.1203   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5737    4.0158   -0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9756   -0.4583   -1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3867   -0.6262    1.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1201    0.5297    1.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7087    0.6977   -0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7811    1.1918    0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2520    0.3646    1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4854   -2.4859   -1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1796   -1.1551   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3072    1.4002   -0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2172    0.3543   -1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5427    0.7725   -1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052   -2.8810   -0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4659   -1.9107   -2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0584   -2.1322   -1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8959   -1.6041    1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4867    0.0533    1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4545   -1.2227    0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5839   -3.1934    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6888   -3.9737    1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0053   -3.7504    0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5930   -4.7335    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345    0.9032   -1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9529    2.7587    2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084   -3.0574    0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -2.9034   -1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3815    2.9570   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006    4.8184    1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1124    4.9236   -1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9257   -0.8318   -2.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8741   -1.1320    1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3520    2.0917    0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  5 17  2  0  0  0  0
  6 21  2  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 34  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 44  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 33  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 23  1  0  0  0  0
 19 48  1  0  0  0  0
 20 24  2  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 26  2  0  0  0  0
 23 52  1  0  0  0  0
 24 26  1  0  0  0  0
 24 53  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 54  1  0  0  0  0
 27 30  1  0  0  0  0
 27 55  1  0  0  0  0
 28 29  2  0  0  0  0
 28 56  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
 31 57  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-05, 1895👍, 0💬