Molecule FYI-1007742

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A

Molecule Summary:

ID: FYI-1007742
Names:
InChIKey: ZUCJMWYPPBBTAC-UHFFFAOYSA-N
SMILES: COc1ccc(CN)cc1C(=O)NCCC(=O)N(C)C

Received at FYIcenter.com on: 2024-03-14

Molecule ID: FYI-1007742 Edit

Molecule Structure InChIKey: ZUCJMWYPPBBTAC-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1ccc(CN)cc1C(=O)NCCC(=O)N(C)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1007742
FYIcenter.com

 20 20  0  0  0  0  0  0  0  0999 V2000
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    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
    9.6996    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    3.5000    0.0000 C   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
    6.0623    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    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
    0.0000    5.6000    0.0000 N   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  2  0  0  0  0
  6  4  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  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  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
 16 11  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007742-3D
FYIcenter.com

 41 41  0  0  0  0  0  0  0  0999 V2000
    0.8962    0.2621    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    0.1148   -0.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477    1.2535   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7398    2.3339    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5669    3.4582    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7344    3.5292   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6395    4.7315   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9554    5.9505   -0.4248 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    2.4455   -0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2189    1.3092   -1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480    0.2562   -1.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6895    0.3944   -2.6257 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8259   -0.8349   -2.1623 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0727   -1.8602   -3.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9244   -3.0002   -2.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1492   -4.0686   -3.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6535   -3.9631   -4.7925 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9184   -5.1706   -3.3073 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5135   -5.3911   -1.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1693   -6.2091   -4.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4213   -0.7131   -0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246    0.9747   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322    0.5425    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8657    2.3283    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    4.2851    1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5237    4.5863   -0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9989    4.8439    1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6597    5.8404   -1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6232    6.7210   -0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9621    2.4845   -1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0024   -0.9069   -1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5546   -1.4017   -4.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0922   -2.2304   -3.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131   -3.4523   -1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8939   -2.6106   -2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2989   -4.5899   -1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5967   -5.4749   -2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1201   -6.3280   -1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7066   -5.9900   -5.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7681   -7.1554   -3.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2499   -6.3039   -4.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
$$$$

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2024-03-23, 1684👍, 0💬