Molecule FYI-1003945

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A

Molecule Summary:

ID: FYI-1003945
Names:
InChIKey: BCNUMBHJIPPFBO-UHFFFAOYSA-N
SMILES: CCCOc3cc(c2ccc1[nH]ccc1c2)ccc3Cl

Received at FYIcenter.com on: 2023-08-07

Molecule ID: FYI-1003945 Edit

Molecule Structure InChIKey: BCNUMBHJIPPFBO-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCOc3cc(c2ccc1[nH]ccc1c2)ccc3Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1003945
FYIcenter.com

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.0405    3.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    4.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    3.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    6.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    7.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    8.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    7.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    6.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    9.9158    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    8.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8902    7.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    8.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150    7.8158    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  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
  9  5  1  0  0  0  0
 10  2  1  0  0  0  0
 11 10  2  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  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003945-3D
FYIcenter.com

 36 38  0  0  0  0  0  0  0  0999 V2000
    1.0032    0.0398    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5064    0.2192    0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057   -0.8758    1.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5166   -0.6803    1.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1369   -1.1653    2.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2632   -0.4042    2.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.7158    4.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2549    0.0661    4.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3390    1.4518    4.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4766    2.2040    4.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5447    1.5294    5.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7620    1.9938    5.5838 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4974    0.9652    6.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7509   -0.1840    6.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5167    0.1592    5.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3694   -0.5702    5.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6464   -1.8250    4.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5618   -2.6168    4.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8180   -2.3079    3.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5966   -3.4567    2.8676 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5813    0.8236   -0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084    0.0903    1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655   -0.9292   -0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7272    1.2031    0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9808    0.2033   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171   -1.8397    0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262   -0.8348    2.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5326    0.4444    2.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5016    1.9875    3.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5120    3.2719    4.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0625    2.9570    5.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4838    1.1404    6.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0549   -1.1696    6.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3717   -1.6424    5.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863   -2.1032    5.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3156   -3.4934    5.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  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 19  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 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  2  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-09, 2786👍, 0💬