Molecule FYI-1006568

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A

Molecule Summary:

ID: FYI-1006568
Names:
InChIKey: METKIMKYRPQLGS-UHFFFAOYSA-N
SMILES: CC(C)NCC(O)COc1ccc(CC(N)=O)cc1

Received at FYIcenter.com on: 2024-01-03

Molecule ID: FYI-1006568 Edit

Molecule Structure InChIKey: METKIMKYRPQLGS-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)NCC(O)COc1ccc(CC(N)=O)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1006568
FYIcenter.com

 19 19  0  0  0  0  0  0  0  0999 V2000
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.8000    0.0000 O   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
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    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  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  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 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
 18 13  1  0  0  0  0
 19 18  2  0  0  0  0
 19 10  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006568-3D
FYIcenter.com

 41 41  0     1  0  0  0  0  0999 V2000
   -1.0828   -1.5377   -0.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5748   -2.7555   -0.5623 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9775   -0.8556   -0.5231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5767    0.7576    0.6077 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2519    0.9135    0.2042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7964   -0.3845   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3596   -1.7002    0.3793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9474    2.0011   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8901   -1.7113    0.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7518    3.1671    0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1198    2.1930   -1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138   -0.8953   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456    0.4089    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505   -0.1462   -1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823   -0.9980    1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8700    0.5077   -1.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0018   -0.3440    1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8489    1.1086    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0568    0.2706   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475   -0.3029   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8576   -0.4583   -0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9800   -1.9104    1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0104    1.9760   -0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1169    0.6419    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7286   -0.9297    1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444   -2.6871    1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3596    3.0392    1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0507    4.1116    0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    3.2618    1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2256    3.2197   -1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0518    2.0241   -1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4467    1.5435   -2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5223   -2.7640   -0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269   -0.0661   -2.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103   -1.5997    1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2838    1.0899   -1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5231   -0.4356    2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605    1.4167    1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8690    2.0325   -0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1378    0.4673   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2941    1.8464    0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 33  1  0  0  0  0
  3 19  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  5 19  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-15, 2090👍, 0💬