Molecule FYI-1006506

A

Molecule Summary:

ID: FYI-1006506
Names:
InChIKey: LVZZIYWPSBOITI-ZYNFKGNASA-M
SMILES: CC(C)c2c(CC/C(O)=C/[C@@H](O)CC(=O)[O-])c(c1ccc(F)cc1)cn2C(C)C

Received at FYIcenter.com on: 2023-12-29

Molecule ID: FYI-1006506 Edit

Molecule Structure InChIKey: LVZZIYWPSBOITI-ZYNFKGNASA-M

Molecule Structure SMILES String: CC(C)c2c(CC/C(O)=C/[C@@H](O)CC(=O)[O-])c(c1ccc(F)cc1)cn2C(C)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1006506
FYIcenter.com

 29 30  0  0  1  0  0  0  0  0999 V2000
   11.9977    8.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7617    7.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5743    8.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7128    6.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5521    5.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2366    6.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1641    5.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8485    5.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6055    7.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761    4.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4605    5.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173    6.7740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880    4.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    4.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294    6.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0743    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.9380    4.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0761    3.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6898    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8278    2.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3522    1.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4903    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7387    0.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6005    2.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3372    4.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8160    5.6795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1618    6.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1688    5.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5005    7.4238    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  2  1  0  0  0  0
  5  4  2  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  9  1  6  0  0  0
 10  8  2  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  6  0  0  0
 13 11  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  5  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 23  2  0  0  0  0
 24 18  1  0  0  0  0
 25 17  2  0  0  0  0
 26 25  1  0  0  0  0
 26  4  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006506-3D
FYIcenter.com

 58 59  0  0  1  0  0  0  0  0999 V2000
    1.1227    0.8971   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    0.0553   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187    0.6162   -1.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9680   -0.1644    1.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4372    0.7719    2.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098    2.2574    1.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0415    2.7875    2.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0360    2.2790    1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.9444    1.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5481    3.0632    0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4433    2.6634   -0.9723 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2618    1.5397   -0.6124 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6311    2.2796   -2.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7608    3.4121   -2.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2094    4.5834   -2.5800 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6767    3.0401   -3.2631 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7217    0.0567    3.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0843    0.4936    4.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7369    1.7683    5.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802    2.1467    6.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5502    1.2387    7.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7302    1.5802    8.7487 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.0251    7.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7051   -0.3881    5.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617   -1.2790    3.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0922   -1.4198    1.8491 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7896   -2.7204    1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310   -3.3218    0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1635   -3.7273    2.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    1.0301   -1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2887    1.8931    0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612    0.4066    0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935   -0.9015   -0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6835    1.6540   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174    0.5938   -2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362    0.0205   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9189    2.8062    2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2877    2.5234    0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234    2.5728    3.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9873    3.8838    2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    0.4799    1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2369    4.1065    0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1349    3.4840   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6764    0.9771   -0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    1.4068   -1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3002    1.9550   -3.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432    2.4893    4.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035    3.1363    6.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3612   -0.7268    7.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0134   -1.3830    5.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7060   -2.1539    3.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0269   -2.5508    0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8262   -3.5033    1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300   -2.6506   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7878   -4.2744    0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8766   -4.0650    2.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187   -4.6175    1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2997   -3.2906    2.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4  5  2  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 41  1  0  0  0  0
 10 11  1  0  0  0  0
 10 42  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 43  1  6  0  0  0
 12 44  1  0  0  0  0
 13 14  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  2  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 19 20  2  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-10, 2317👍, 0💬