Molecule FYI-1005703

A

Molecule Summary:

ID: FYI-1005703
Names:
InChIKey: SSIGXLVDPINUCZ-XPKAQORNSA-N
SMILES: CC#CCNC(=O)C2C=C1c3cccc4[nH]cc(C[C@H]1N(C)C2)c34

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

Molecule ID: FYI-1005703 Edit

Molecule Structure InChIKey: SSIGXLVDPINUCZ-XPKAQORNSA-N

Molecule Structure SMILES String: CC#CCNC(=O)C2C=C1c3cccc4[nH]cc(C[C@H]1N(C)C2)c34

Download SDF Download SVG Structure in 2D SDF:

FYI-1005703
FYIcenter.com

 24 27  0  0  1  0  0  0  0  0999 V2000
    8.2952    7.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2952    8.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2952    9.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2952   11.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0857    6.3490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8761    7.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8761    8.4440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    6.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4570    7.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2474    6.3490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2474    4.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0379    4.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0379    2.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5680    0.6468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9570    0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4371    0.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5830    1.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4570    2.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4570    4.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    4.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2474    2.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0379    7.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  3  0  0  0  0
  4  3  1  0  0  0  0
  5  1  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 10  1  1  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 21 11  1  0  0  0  0
 22 21  2  0  0  0  0
 22  8  1  0  0  0  0
 23 20  2  0  0  0  0
 23 13  1  0  0  0  0
 23 16  1  0  0  0  0
 24 10  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005703-3D
FYIcenter.com

 45 48  0  0  1  0  0  0  0  0999 V2000
    1.2597   -1.2319    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6750   -0.8851    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9366   -0.5750    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4075   -0.2135    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9220    0.3625    1.2829 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2379    0.7600    1.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0093    0.6955    0.4086 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7045    1.2755    2.7337 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9219    2.4939    3.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741    2.4673    4.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3896    3.6987    4.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333    5.0353    4.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9811    6.0805    4.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700    5.8380    5.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5381    4.5009    6.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401    3.9071    6.7769 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247    2.5382    6.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6837    2.2429    5.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2552    0.9694    5.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7756    1.1459    4.9895 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2715   -0.0614    4.2604 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2202   -1.2785    5.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6564    0.1660    3.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2687    3.4659    5.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254   -2.0809    1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8397   -1.5037   -0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6855   -0.3885    0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5418    0.5081   -0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9893   -1.1105   -0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4006    0.2729    2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7504    1.5786    2.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079    3.3994    2.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5969    5.2815    3.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2722    7.1094    4.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996    6.6528    6.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491    4.4150    7.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9092    1.9056    7.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933    0.6605    4.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1298    0.1931    6.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3314    1.2382    5.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1900   -1.5425    5.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8040   -1.1905    5.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6044   -2.1321    4.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0720   -0.7544    3.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3006    0.4349    4.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  2  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  2  0  0  0  0
 12 13  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  2  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-18, 3192👍, 0💬