Molecule FYI-1004138

A

Molecule Summary:

ID: FYI-1004138
Names:
InChIKey: HQXJXOYLPWCMGL-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCC(O)CC(=O)CCc1ccc(O)c(OC)c1

Received at FYIcenter.com on: 2023-08-17

Molecule ID: FYI-1004138 Edit

Molecule Structure InChIKey: HQXJXOYLPWCMGL-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCCCCCCCCC(O)CC(=O)CCc1ccc(O)c(OC)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1004138
FYIcenter.com

 27 27  0  0  0  0  0  0  0  0999 V2000
   24.2487    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8239    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6113    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   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  1  0  0  0  0
  5  4  1  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  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  2  0  0  0  0
 16 14  1  0  0  0  0
 17 16  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 22  2  0  0  0  0
 23 18  1  0  0  0  0
 24 21  1  0  0  0  0
 25 20  1  0  0  0  0
 26 25  1  0  0  0  0
 27 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004138-3D
FYIcenter.com

 65 65  0  0  1  0  0  0  0  0999 V2000
    0.9469   -0.0288    0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645   -0.0357    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9965   -0.3996   -1.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5196   -0.4057   -1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0384   -0.7700   -2.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5586   -0.7767   -2.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0744   -1.1367   -4.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5930   -1.1395   -4.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1193   -1.4935   -5.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6398   -1.4990   -5.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1732   -1.8771   -6.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7015   -1.9176   -6.8187 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.1991   -2.8419   -5.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2288   -2.2451   -8.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7621   -3.6053   -8.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5981   -4.5428   -7.9130 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4415   -3.7781  -10.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3668   -2.9763  -11.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0872   -3.2470  -12.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7654   -4.2663  -13.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4910   -4.5249  -14.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5336   -3.7662  -15.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3040   -4.0619  -16.5351 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8347   -2.7449  -14.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8729   -1.9124  -15.0651 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4944   -2.0734  -16.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1214   -2.4985  -13.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765    0.2334    1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513   -1.0145   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559    0.7020   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8316   -0.7541    0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8361    0.9526    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262    0.3184   -2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6231   -1.3887   -1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8963   -1.1254   -0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8993    0.5822   -0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662   -0.0503   -3.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622   -1.7583   -2.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9348   -1.4989   -1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9388    0.2102   -2.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7023   -0.4155   -4.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993   -2.1246   -4.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9642   -1.8636   -3.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9685   -0.1531   -3.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7539   -0.7698   -6.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7446   -2.4803   -5.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9932   -2.2137   -4.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0162   -0.5091   -5.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8144   -1.1579   -7.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7587   -2.8562   -7.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0843   -0.9312   -6.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9113   -3.7350   -6.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3231   -2.2561   -8.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8718   -1.4665   -8.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3940   -3.4938  -10.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5304   -4.8477  -10.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4153   -3.2028  -10.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2551   -1.8997  -10.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5101   -4.8643  -12.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0365   -5.3202  -15.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8685   -4.8078  -16.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7267   -1.3253  -16.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0470   -3.0575  -16.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3366   -1.8789  -17.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5789   -1.7061  -12.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8  9  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 10  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 10 11  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 11 12  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 15  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 19  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  2  0  0  0  0
 20 21  2  0  0  0  0
 20 59  1  0  0  0  0
 21 22  1  0  0  0  0
 21 60  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 61  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-25, 2141👍, 0💬