Molecule FYI-1007938

A

Molecule Summary:

ID: FYI-1007938
Names:
InChIKey: DJBNUMBKLMJRSA-UHFFFAOYSA-N
SMILES: O=C(NCC1CCCCN1)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F

Received at FYIcenter.com on: 2024-03-21

Molecule ID: FYI-1007938 Edit

Molecule Structure InChIKey: DJBNUMBKLMJRSA-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(NCC1CCCCN1)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F

Download SDF Download SVG Structure in 2D SDF:

FYI-1007938
FYIcenter.com

 28 29  0  0  0  0  0  0  0  0999 V2000
    9.8871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6747    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6747    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   12.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249   11.2000    0.0000 F   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
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 11  1  0  0  0  0
 17 15  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 19  1  0  0  0  0
 22 19  1  0  0  0  0
 23 12  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
 27 25  1  0  0  0  0
 28 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007938-3D
FYIcenter.com

 48 49  0     1  0  0  0  0  0999 V2000
    3.2119   -1.4535   -0.3751 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4538   -3.1035   -1.7813 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3596   -3.4995    0.3658 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7121    0.7518   -1.8484 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8486    2.6915   -0.8598 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7769    0.9328    0.0464 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0203   -0.1617    2.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7828   -2.4461    0.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3066   -0.3393    0.2774 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0446    2.9050    0.8856 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455    1.4209    0.7627 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9955    1.9838    0.4307 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8162    2.0723   -1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1327    1.8139   -1.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2319    2.7195   -1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3291    2.6184    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    2.3234    1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892    0.2303    1.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119   -0.6098    0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698   -1.9118    0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013   -0.0814    0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486   -0.8550    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5170   -2.6854   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064   -2.1570   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618   -2.8637   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4219    1.0705    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601   -2.7334   -0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7023    1.3669   -0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2841    0.9576    0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793    1.3399   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4384    3.0645   -1.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4239    0.7646   -1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0070    1.9805   -2.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0242    3.7581   -1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1925    2.4488   -1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6814    1.6217    0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0719    3.3386    0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1488    2.8312    1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8196    2.2755    2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788    1.6611   -0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0894   -3.9078   -0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965   -2.2493   -1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4346    1.5635    1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5965    1.4710   -0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 28  1  0  0  0  0
  6 28  1  0  0  0  0
  7 18  2  0  0  0  0
  8 20  1  0  0  0  0
  8 25  1  0  0  0  0
  9 22  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 38  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  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
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
$$$$

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2024-04-14, 1698👍, 0💬