Molecule FYI-1002076

A

Molecule Summary:

ID: FYI-1002076
Names:
InChIKey: CTBRLZHCTSRPOR-ZTDHTWSHSA-N
SMILES: CC3N(CCCCCCC(=O)Nc1ccccc1)c2ccccc2[C@@]34CCN(C)C4

Received at FYIcenter.com on: 2023-01-25

Molecule ID: FYI-1002076 Edit

Molecule Structure InChIKey: CTBRLZHCTSRPOR-ZTDHTWSHSA-N

Molecule Structure SMILES String: CC3N(CCCCCCC(=O)Nc1ccccc1)c2ccccc2[C@@]34CCN(C)C4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002076
FYIcenter.com

 30 33  0  0  1  0  0  0  0  0999 V2000
   12.4426    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4831    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6157    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0483    0.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4176    0.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3545    1.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9219    2.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5524    3.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8524    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2219    4.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3682    6.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0892    6.7362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7981    8.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1525    5.6958    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  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  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 10  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  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 13  1  0  0  0  0
 19  3  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 19  1  0  0  0  0
 25 24  1  0  0  0  0
 25  2  1  6  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  1  0  0  0  0
 30 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002076-3D
FYIcenter.com

 65 68  0  0  1  0  0  0  0  0999 V2000
    2.0465   -0.9084   -3.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8006   -0.4211   -1.8218 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7325   -1.0766   -0.8645 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670   -2.4726   -0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8149   -2.6420    0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988   -4.0566    1.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7937   -4.0167    2.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5818   -3.4916    2.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5576   -3.3912    3.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532   -2.8583    2.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6872   -3.6719    2.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9689   -1.4888    2.8131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1236   -0.8485    2.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3343   -1.5413    2.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4118   -0.9846    1.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3074    0.3025    0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1365    1.0369    1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0466    0.4699    1.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3120   -0.0832   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981   -0.2347    0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646    0.8970    1.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4373    2.1784    1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.3362    0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9681    1.2002   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0111    1.1449   -1.6704 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6116    1.8949   -2.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181    2.7954   -3.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839    2.7670   -2.4903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605    2.4270   -3.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847    1.8657   -1.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708   -1.9187   -3.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -0.9131   -3.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193   -0.2771   -3.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712   -0.6885   -1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -2.8585   -0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2394   -3.0800   -1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8114   -2.3357    0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551   -1.9788    1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6843   -4.4652    1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536   -4.7110    0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352   -3.3646    3.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7044   -5.0205    3.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965   -4.1359    1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996   -2.4892    1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866   -2.7295    4.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7399   -4.3762    3.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1182   -0.9365    2.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4551   -2.5444    2.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3134   -1.5742    1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1364    0.7258    0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0630    2.0447    0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335    1.0463    1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4775   -1.2188    1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4827    0.7789    2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054    3.0514    1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2653    3.3282   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9834    1.2536   -3.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4797    2.5047   -2.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2491    2.4810   -4.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8937    3.8222   -3.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0456    3.1166   -4.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098    2.5247   -2.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8469    1.4049   -3.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391    1.1667   -1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7503    2.4796   -0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8  9  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 10  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 47  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 14 48  1  0  0  0  0
 15 16  1  0  0  0  0
 15 49  1  0  0  0  0
 16 17  2  0  0  0  0
 16 50  1  0  0  0  0
 17 18  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 20 53  1  0  0  0  0
 21 22  1  0  0  0  0
 21 54  1  0  0  0  0
 22 23  2  0  0  0  0
 22 55  1  0  0  0  0
 23 24  1  0  0  0  0
 23 56  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 28  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-02-04, 547👍, 0💬