Molecule FYI-1012602

Home > Molecule

A

Molecule Summary:

ID: FYI-1012602
Names:
InChIKey: IMJCZDNJDAVUQY-UHFFFAOYSA-N
SMILES: NCCCCCCNC(=O)c1ccc(C(=O)OCCO)cc1

Received at FYIcenter.com on: 2024-09-30

Molecule ID: FYI-1012602 Edit

Molecule Structure InChIKey: IMJCZDNJDAVUQY-UHFFFAOYSA-N

Molecule Structure SMILES String: NCCCCCCNC(=O)c1ccc(C(=O)OCCO)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1012602
FYIcenter.com

 22 22  0  0  0  0  0  0  0  0999 V2000
    1.1943    5.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943    8.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883    7.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883    6.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1944    9.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3887   10.5939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1944    4.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828    9.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7769   10.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9711    9.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1654   10.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3596    9.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5537   10.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7478    9.9037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356    3.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7359    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9485    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9488    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  1 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012602-3D
FYIcenter.com

 46 46  0  0  0  0  0  0  0  0999 V2000
    0.6067   -1.7171   -5.7246 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0605   -1.7870   -5.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907   -0.5676   -5.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2183   -0.6233   -5.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8594    0.5938   -4.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3882    0.5381   -4.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0272    1.7553   -3.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4783    1.7204   -4.0238 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1464    2.2906   -5.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5746    2.8516   -6.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6357    2.2191   -5.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3362    1.1697   -4.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7370    1.1002   -4.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4474    2.0784   -5.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9416    2.0338   -5.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6294    1.2135   -4.8254 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3982    3.1051   -6.0995 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7399    3.5210   -5.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7906    2.6066   -6.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6954    2.5891   -7.8204 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7377    3.1222   -5.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3461    3.1947   -5.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002   -2.5094   -6.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2747   -0.8809   -6.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3601   -1.8374   -6.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031   -2.7054   -5.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785   -0.5196   -4.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332    0.3501   -5.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295   -0.6697   -6.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5757   -1.5404   -4.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5464    0.6384   -3.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982    1.5099   -5.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6994    0.4877   -5.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7491   -0.3801   -4.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7423    1.8039   -2.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6799    2.6748   -4.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9927    1.4007   -3.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7971    0.3762   -3.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2556    0.2660   -4.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8461    3.5627   -4.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8652    4.5460   -6.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6877    1.5828   -6.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7896    2.9621   -6.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8251    2.2117   -8.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2617    3.8849   -6.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8232    4.0141   -6.2778 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
  2  3  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 37  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
 11 22  2  0  0  0  0
 12 13  2  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  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 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-10-14, 1288👍, 0💬