Molecule FYI-1011995

A

Molecule Summary:

ID: FYI-1011995
Names:
InChIKey: HMTCEHUWHRDKLP-UHFFFAOYSA-N
SMILES: O=C2CCCCC(=O)NCCCCNC(=O)c1ccc(cc1)C(=O)NCCCCCN2

Received at FYIcenter.com on: 2024-08-14

Molecule ID: FYI-1011995 Edit

Molecule Structure InChIKey: HMTCEHUWHRDKLP-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C2CCCCC(=O)NCCCCNC(=O)c1ccc(cc1)C(=O)NCCCCCN2

Download SDF Download SVG Structure in 2D SDF:

FYI-1011995
FYIcenter.com

 31 32  0  0  0  0  0  0  0  0999 V2000
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   13.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    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
    4.8497    2.1000    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
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0695    0.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4152    0.5859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7312    2.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7386    3.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4003    4.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4077    5.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0694    6.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0767    7.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 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
 10 18  1  0  0  0  0
 18 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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1011995-3D
FYIcenter.com

 65 66  0  0  0  0  0  0  0  0999 V2000
    6.1978   -2.1327   -2.8235 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0430   -1.9962   -1.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3802   -2.8328   -1.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5987   -4.1367   -2.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7083   -4.3386   -3.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5140   -3.7857   -5.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0418   -2.3582   -5.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1387   -2.0789   -6.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7013   -1.3504   -4.8063 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9527   -1.5006   -4.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -0.4068   -3.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3397   -0.9060   -2.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5953    0.2573   -1.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6310    0.1891   -0.2466 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9759    1.1771    0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9350    0.9909    1.3909 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1760    2.4647    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2894    3.1875    1.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4278    4.2660    2.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4425    4.6357    1.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4701    4.0681    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3031    2.9848   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3220    5.5555    1.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5598    6.6089    2.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0092    5.1454    1.4265 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6284    3.7771    1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1507    3.3731    0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1468    1.8738    0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8012    1.2703   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160   -0.1965   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9249   -1.0416   -0.8839 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4296   -3.1818   -0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2067   -2.1341   -2.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6561   -4.5183   -3.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9255   -4.8762   -2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8030   -5.4265   -4.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7103   -4.1306   -3.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7946   -4.4321   -5.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4514   -3.8868   -5.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3779   -0.4316   -5.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7553   -1.6777   -4.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8727   -2.3676   -3.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3599   -0.1304   -2.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5922    0.4925   -3.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2529   -1.1997   -2.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9913   -1.7817   -1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6688    0.4824   -0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9066    1.0601   -1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2539   -0.6228   -0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0289    2.8863    2.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5082    4.7811    3.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7946    4.4159   -0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1838    2.5881   -1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3171    5.7900    1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0832    3.1221    1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0895    3.5767    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6742    4.0383    0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5971    3.4812    1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    1.2590    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8257    1.8124   -0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3472    1.9522   -0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1192    1.3130    0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719   -0.7764    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1605   -0.1378   -1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319   -1.3746   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 31  1  0  0  0  0
  3  4  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  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 40  1  0  0  0  0
 10 11  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 12  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 13  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 14  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 15  1  0  0  0  0
 14 49  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 22  2  0  0  0  0
 18 19  2  0  0  0  0
 18 50  1  0  0  0  0
 19 20  1  0  0  0  0
 19 51  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 54  1  0  0  0  0
 26 27  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 28  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 29  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 30  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 31  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 31 65  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-10-14, 1173👍, 0💬