Molecule FYI-1004696

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A

Molecule Summary:

ID: FYI-1004696
Names:
InChIKey: GPGNARHOLOFUKQ-VQHVLOKHSA-N
SMILES: C=c1cc(C)c(C(=O)CCCC/C=C/C(C)C)c1

Received at FYIcenter.com on: 2023-09-22

Molecule ID: FYI-1004696 Edit

Molecule Structure InChIKey: GPGNARHOLOFUKQ-VQHVLOKHSA-N

Molecule Structure SMILES String: C=c1cc(C)c(C(=O)CCCC/C=C/C(C)C)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1004696
FYIcenter.com

 18 18  0  0  0  0  0  0  0  0999 V2000
   14.5200    3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3076    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3076    0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0952    3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8828    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2455    3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    4.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292    2.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    0.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021    0.0000    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  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
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  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
 16 14  1  0  0  0  0
 17 16  2  0  0  0  0
 17 12  1  0  0  0  0
 18 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004696-3D
FYIcenter.com

 42 42  0  0  0  0  0  0  0  0999 V2000
    0.9417   -0.0908   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2784   -0.0745   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1052    1.1059   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3917    0.6933   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5649    1.6041   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050   -0.7757   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5427   -1.7342   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3224   -2.9492   -0.0761 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9535   -1.1899   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0033   -2.2957   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4082   -1.7004   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4592   -2.8055   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8449   -2.2360   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7209   -2.4754   -1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1268   -1.9336   -1.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1534   -3.0671   -1.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3315   -1.0012   -2.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1373   -1.2312   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679    0.8282   -0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903   -1.0240   -0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488    2.1235   -0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534    2.6545   -0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1712    1.4569   -0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876    1.4548    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0998   -0.5793    0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0794   -0.5778   -0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594   -2.9343   -0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8802   -2.9362    0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5484   -1.0616    0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5278   -1.0600   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3067   -3.4431   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3401   -3.4381    0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1378   -1.6143    0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4120   -3.0927   -1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2893   -1.3495   -0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0362   -3.6862   -2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0591   -3.7227   -0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1725   -2.6656   -1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1939   -1.5294   -3.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3428   -0.5815   -2.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6232   -0.1661   -2.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182   -2.2621   -0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  2  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  2  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
$$$$

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2023-09-25, 1180👍, 0💬