Molecule FYI-1007501

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A

Molecule Summary:

ID: FYI-1007501
Names:
InChIKey: CAKCMDILGOBRGC-UHFFFAOYSA-N
SMILES: Cc1cc(O)ccc1C(=O)OCCCCCCCCCCCCCCBr

Received at FYIcenter.com on: 2024-02-26

Molecule ID: FYI-1007501 Edit

Molecule Structure InChIKey: CAKCMDILGOBRGC-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc1cc(O)ccc1C(=O)OCCCCCCCCCCCCCCBr

Download SDF Download SVG Structure in 2D SDF:

FYI-1007501
FYIcenter.com

 26 26  0  0  0  0  0  0  0  0999 V2000
   20.6114    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8239    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    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
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
  9  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  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  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007501-3D
FYIcenter.com

 61 61  0  0  0  0  0  0  0  0999 V2000
    2.0422    0.5855   -3.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557    0.6626   -2.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268    1.3386   -2.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3727    1.4422   -0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5577    2.0918   -0.6274 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236    0.8814    0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4410    0.2131    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749    0.0938   -1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892   -0.6270   -1.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0192   -0.8006   -2.1978 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775   -1.0572    0.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0312   -1.7537    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1819   -0.7558    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5281   -1.4660    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6743   -0.4596    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0185   -1.1755    0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1639   -0.1716    0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5044   -0.8926    0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6483    0.1116    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9881   -0.6107    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1328    0.3944    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4738   -0.3270    0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6198    0.6770    0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9673   -0.0356    0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0999    0.9732    0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8069    0.0447    0.7249 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3918    1.0733   -4.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1494   -0.4566   -3.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0085    1.0976   -3.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556    1.7806   -2.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8509    2.4564   -1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2534    0.9633    1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837   -0.2136    1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1302   -2.4510   -0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0176   -2.3556    1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540   -0.0978    1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1500   -0.1002   -0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6392   -2.1296   -0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5730   -2.0947    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5716    0.2050    1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6314    0.1698   -0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1238   -1.8389   -0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0653   -1.8052    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0631    0.4918    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1208    0.4589   -0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6075   -1.5539   -0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5488   -1.5237    1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5457    0.7727    1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6034    0.7439   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0901   -1.2692   -0.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0315   -1.2423    1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0293    1.0526    1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0867    1.0282   -0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5743   -0.9853   -0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5160   -0.9628    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5129    1.3347    1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5713    1.3125   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0678   -0.6965   -0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0086   -0.6763    1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0525    1.6142    1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1126    1.5938   -0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  2  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
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 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 16  1  0  0  0  0
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 19 20  1  0  0  0  0
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 20 21  1  0  0  0  0
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 21 22  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 54  1  0  0  0  0
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 23 24  1  0  0  0  0
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 24 25  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 26  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
M  END
$$$$

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2024-03-07, 1348👍, 0💬