Molecule FYI-1000996

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Molecule Summary:

ID: FYI-1000996
SMILES: c1(OCC)ccc(CC(N)CNCCN)cc1ClCl

Received at FYIcenter.com on: 2021-09-15

Molecule ID: FYI-1000996 Edit

Molecule Structure SMILES String: c1(OCC)ccc(CC(N)CNCCN)cc1ClCl

Download SDF Download SVG Structure in 2D SDF:

FYI-1000996
FYIcenter.com

 41 41  0  0  0  0  0  0  0  0999 V2000
    4.5981    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.8100    0.0000 Cl  0  4  0  0  0  0  0  0  0  0  0  0
    6.3301    4.3100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -0.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -0.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -2.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -1.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176   -3.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162   -3.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 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
  7 16  2  0  0  0  0
 16 17  1  0  0  0  0
  1 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1000996-3D
FYIcenter.com

 41 41  0  0  1  0  0  0  0  0999 V2000
   -1.3882   -0.3459    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7180   -0.6690    0.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4349   -0.7382   -1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8740   -1.1121   -0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7960    0.4997   -0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5701    0.5880   -1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    0.0994   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683    0.1840   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4742   -1.2071   -0.2047 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9269   -2.0055   -1.3002 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9719   -1.1490   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5530   -0.4005    0.7727 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0009   -0.3461    0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6160    0.4300    1.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1151    1.7900    1.8122 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -0.4259    1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5419   -0.8448    1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019   -1.9084    2.3434 Cl  0  0  0  0  0  2  0  0  0  0  0  0
   -1.9370   -3.1567    3.8051 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9755   -1.4744   -1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3941    0.2309   -1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9253   -2.0812   -0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4137   -1.1553   -1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3426   -0.3765   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4234    1.0565   -1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0063    1.0399   -1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040    0.7773    0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110    0.6571   -1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202   -1.6843    0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1439   -1.5489   -2.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9725   -2.0997   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2392   -0.6723   -1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3618   -2.1644   -0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3107   -0.8760    1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636    0.1371   -0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4123   -1.3527    0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6977    0.4290    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3700   -0.0643    2.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3653    2.2643    0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5503    2.3144    2.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3463   -0.5911    1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 17  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  2  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
$$$$

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2021-12-28, 3438👍, 0💬