Molecule FYI-1005311

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A

Molecule Summary:

ID: FYI-1005311
Names:
InChIKey: BDXHQPHDGGQYKE-UHFFFAOYSA-N
SMILES: CCCCCCCCC(C)(O)NC1c2cc(OC)c1cc2O

Received at FYIcenter.com on: 2023-10-24

Molecule ID: FYI-1005311 Edit

Molecule Structure InChIKey: BDXHQPHDGGQYKE-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCCCCCC(C)(O)NC1c2cc(OC)c1cc2O

Download SDF Download SVG Structure in 2D SDF:

FYI-1005311
FYIcenter.com

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.8061    2.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4822    3.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6532    4.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8242    3.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952    4.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1663    3.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3373    4.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5083    3.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6793    4.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8504    3.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1583    2.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4571    4.7123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1401    3.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049    4.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6761    2.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988    2.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3496    3.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864    5.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1814    6.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1262    1.0939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9210    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  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  2  1  0  0  0  0
 12  2  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
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 17 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 14  1  0  0  0  0
 20 19  1  0  0  0  0
 21 16  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005311-3D
FYIcenter.com

 51 52  0  0  1  0  0  0  0  0999 V2000
    0.9738   -0.1123   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921   -0.0508   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380    1.0001   -1.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5663    1.0667   -1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972    2.1227   -2.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6246    2.1982   -2.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1387    3.2546   -3.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6704    3.3321   -3.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2913    4.3896   -3.9725 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9471    4.1019   -5.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7755    5.6548   -3.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7258    4.3540   -3.7151 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5456    5.3044   -4.4712 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.2909    6.8292   -4.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4165    7.2385   -5.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4281    6.3737   -4.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6486    6.1711   -5.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9275    6.8376   -6.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9769    5.4553   -3.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7293    6.1489   -2.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5794    7.0471   -3.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4767    8.2350   -2.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038   -0.8641    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196   -0.3815   -1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343    0.8528    0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003   -1.0370   -0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152    0.1824    0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211    1.9819   -0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085    0.7621   -2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9850    0.0859   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8992    1.3024   -0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6786    3.1028   -1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7596    1.8880   -3.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0474    1.2201   -2.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9655    2.4415   -1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7092    4.2275   -2.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875    3.0031   -4.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0812    2.3402   -3.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9686    3.5700   -1.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8708    4.1955   -5.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2635    3.0980   -5.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4084    4.8297   -6.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8558    5.7122   -3.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0873    3.4223   -3.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5868    4.9612   -5.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3642    8.0564   -5.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9530    6.0984   -7.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9177    7.2947   -6.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2142    7.6206   -7.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6934    5.6496   -1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4838    8.0126   -1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 13  1  0  0  0  0
 12 44  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 45  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  2  0  0  0  0
 15 16  2  0  0  0  0
 15 46  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 22 51  1  0  0  0  0
M  END
$$$$

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2023-11-02, 2089👍, 0💬