Molecule FYI-1007647

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A

Molecule Summary:

ID: FYI-1007647
Names:
InChIKey: JYMUZJZNWKAJJB-UHFFFAOYSA-N
SMILES: COc1cc(C(=O)NC(C)C)cc(OC)c1OC

Received at FYIcenter.com on: 2024-03-08

Molecule ID: FYI-1007647 Edit

Molecule Structure InChIKey: JYMUZJZNWKAJJB-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1cc(C(=O)NC(C)C)cc(OC)c1OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1007647
FYIcenter.com

 18 18  0  0  0  0  0  0  0  0999 V2000
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.8000    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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12  5  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  2  0  0  0  0
 16  3  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007647-3D
FYIcenter.com

 37 37  0     0  0  0  0  0  0999 V2000
    2.5590   -2.2292   -0.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    2.4341    0.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4866    0.3398    0.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927   -1.5858   -1.1343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8504    0.2782    0.1673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2875    0.1519    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561   -0.3627   -0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0130   -0.6156   -0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9409    1.5264    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7651   -0.7385    1.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.9271   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177   -1.4257   -0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857   -1.1881   -0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    1.1647    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1494    0.1070   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8869   -2.9164    0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843    3.2289   -0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9286    0.9038    1.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5736   -0.3219   -0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649    0.9857    0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6059    2.1534   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6838    2.0484    1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0314    1.4448    0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4869   -0.3195    2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8536   -0.8545    1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3181   -1.7364    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7971    1.7766   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346   -2.4384   -0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3558   -2.2361    1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5965   -3.7124    0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9915   -3.3673    1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0869    3.3746   -1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7736    2.7627   -1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3366    4.2054   -0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0352    1.9875    1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9145    0.4870    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575    0.6617    2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
$$$$

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2024-03-17, 1327👍, 0💬