Molecule FYI-1002270

A

Molecule Summary:

ID: FYI-1002270
Names:
InChIKey: HLMBXBGDBBCYII-QFIPXVFZSA-O
SMILES: COc3ccc(CCCO[C@@H](C[n+]1cc[nH]c1)c2ccc(OC)cc2)cc3

Received at FYIcenter.com on: 2023-02-17

Molecule ID: FYI-1002270 Edit

Molecule Structure InChIKey: HLMBXBGDBBCYII-QFIPXVFZSA-O

Molecule Structure SMILES String: COc3ccc(CCCO[C@@H](C[n+]1cc[nH]c1)c2ccc(OC)cc2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1002270
FYIcenter.com

 27 29  0  0  1  0  0  0  0  0999 V2000
   15.5525    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1276    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    6.3000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9368    6.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1276    7.0000    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  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  6  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 17 13  2  0  0  0  0
 18 11  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 22  1  0  0  0  0
 24 21  1  0  0  0  0
 25 24  2  0  0  0  0
 25 18  1  0  0  0  0
 26  6  1  0  0  0  0
 27 26  2  0  0  0  0
 27  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002270-3D
FYIcenter.com

 54 56  0     1  0  0  0  0  0999 V2000
    1.0087   -0.7190   -0.1825 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0334    4.0687    0.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4302    1.1083   -0.8272 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588   -3.3592   -0.3708 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9758   -4.9970   -0.6160 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334   -0.9022    0.2987 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0136   -2.0093   -0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541    0.4256    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670   -0.1486    0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2312    0.0203    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2016    0.6473    1.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5835    0.7696    0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4821    1.0505    1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913    1.0251   -1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459   -3.7460   -1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073   -4.3795    0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469    2.2749    1.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560    2.2496   -1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9315   -5.4166    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838    2.8745    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9643    1.9248    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4955   -0.2717    0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2570    2.0388   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7883   -0.1579    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1690    0.9974   -0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    4.6254   -1.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3113    0.0060   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981   -1.2603    1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762   -1.7892   -1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0677   -2.1166   -0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5469    0.8296    1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1257   -0.8098    1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768    0.6346   -0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031   -0.9580   -0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208    0.0469    2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8334    1.6360    1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3038    0.5957    2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9569    0.5579   -1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672   -3.1629   -1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6973   -4.2204    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4778    2.7570    2.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1052    2.6602   -2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853   -5.5498   -0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395   -6.4081    0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2623    2.7423   -0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2094   -1.1775    1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5478    2.9408   -1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4454   -1.0042    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8857    3.9857   -1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2937    4.8579   -1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7721    5.5738   -1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9502   -0.8994   -1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5040   -0.1564    0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2696    0.2652   -1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 20  1  0  0  0  0
  2 26  1  0  0  0  0
  3 25  1  0  0  0  0
  3 27  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  2  0  0  0  0
  4 16  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  5 43  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 21  2  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  2  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  2  0  0  0  0
 16 40  1  0  0  0  0
 17 20  2  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 19 44  1  0  0  0  0
 21 23  1  0  0  0  0
 21 45  1  0  0  0  0
 22 24  2  0  0  0  0
 22 46  1  0  0  0  0
 23 25  2  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 24 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-03-17, 1084👍, 0💬