Molecule FYI-1005845

A

Molecule Summary:

ID: FYI-1005845
Names:
InChIKey: SVABALODFOURDS-UHFFFAOYSA-N
SMILES: CCNC(=O)C2(C)CCN(C(=O)c1ccc(OC)cc1OC)C2

Received at FYIcenter.com on: 2023-11-17

Molecule ID: FYI-1005845 Edit

Molecule Structure InChIKey: SVABALODFOURDS-UHFFFAOYSA-N

Molecule Structure SMILES String: CCNC(=O)C2(C)CCN(C(=O)c1ccc(OC)cc1OC)C2

Download SDF Download SVG Structure in 2D SDF:

FYI-1005845
FYIcenter.com

 23 24  0  0  0  0  0  0  0  0999 V2000
    8.8967    8.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    9.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    8.7718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    9.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594   10.8719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    8.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2212    8.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    9.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    8.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    7.0885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    5.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    5.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    4.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    4.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534    1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    3.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    7.3795    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  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  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  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  2  0  0  0  0
 20 13  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 10  1  0  0  0  0
 23  6  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005845-3D
FYIcenter.com

 47 48  0     1  0  0  0  0  0999 V2000
    4.1254   -0.2113    0.7748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4805    1.8610    2.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2918    2.3293   -0.4904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5384   -1.8674   -0.6879 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.3073    0.5160 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1719   -1.6553   -0.7824 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    0.6914   -0.9018 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9900    2.0274   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1580    0.5555   -0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0238    2.0682    0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0741    0.6800   -2.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4027   -0.4230   -0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039    1.2753    1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174    0.4660    0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728   -2.8814   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690    1.0219   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5143   -0.8743    1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0387   -3.4292    0.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4175    0.2377   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5628   -1.6587    0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5144   -1.1026   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3082    2.8116   -1.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5776   -3.2293   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0306    2.1522    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7558    2.8601   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054   -0.4744   -0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967    1.0354   -1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7304    3.0863    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    1.5760    1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1642    0.6648   -2.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6689   -0.1790   -2.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035    1.5750   -2.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137   -1.7380   -1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8195   -2.6848   -0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7454   -3.6014   -1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7773   -1.3175    1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677   -2.7247    1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9864   -3.6202    0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926   -4.3689    1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1905    0.6054   -1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775   -2.6916    0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2835    2.2999   -2.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2976    2.7742   -0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0903    3.8670   -1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7020   -3.7856   -0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7128   -3.3095    0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4558   -3.6878   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
  4 21  1  0  0  0  0
  4 23  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 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
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-23, 1638👍, 0💬