Molecule FYI-1003763

A

Molecule Summary:

ID: FYI-1003763
Names:
InChIKey: TVEQULQKHHXQRC-UHFFFAOYSA-N
SMILES: COC(c1ccc(CCC(=O)NCN)cc1)C(CCCN)NOCCO

Received at FYIcenter.com on: 2023-07-25

Molecule ID: FYI-1003763 Edit

Molecule Structure InChIKey: TVEQULQKHHXQRC-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(c1ccc(CCC(=O)NCN)cc1)C(CCCN)NOCCO

Download SDF Download SVG Structure in 2D SDF:

FYI-1003763
FYIcenter.com

 26 26  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
   12.1244    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.8000    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
    8.4871    4.9000    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
    6.0622    4.9000    0.0000 C   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
    3.6374    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   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
   10.9120    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 O   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  5  1  0  0  0  0
  7  6  2  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  1  0  0  0  0
 15  7  1  0  0  0  0
 16 15  2  0  0  0  0
 16  4  1  0  0  0  0
 17  3  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 17  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003763-3D
FYIcenter.com

 58 58  0  0  1  0  0  0  0  0999 V2000
    0.7998    0.0552    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2232   -0.0165   -0.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510   -1.3470    0.1429 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3128   -2.3210   -0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302   -1.8760   -2.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4806   -2.7361   -3.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496   -4.0782   -2.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824   -4.9915   -3.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3637   -5.1220   -5.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6405   -6.0354   -6.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450   -6.5564   -5.9022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088   -6.2024   -7.3278 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8045   -7.0985   -8.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328   -6.9628   -9.3893 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5933   -4.5442   -1.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1194   -3.6746   -0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3113   -1.2463    0.2980 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9956   -0.7571   -1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5284   -0.7085   -0.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1377   -0.2161   -2.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5924   -0.1663   -2.1329 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6749   -0.2720    1.3613 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1638   -0.7791    2.6333 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6925    0.0582    3.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1537   -0.3929    5.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497   -1.6794    5.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086    1.1083   -0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422   -0.3642    0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138   -0.4577   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3363   -1.6977    1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835   -0.8312   -2.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007   -2.3358   -4.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4272   -4.6054   -4.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443   -5.9863   -3.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642   -5.5205   -4.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4721   -4.1473   -5.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042   -6.0182   -7.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2121   -6.8051   -8.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939   -8.1134   -7.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6137    0.2416   -1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8417   -0.0450   -0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7598    0.7833   -2.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8634   -0.8849   -3.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8555    0.4492   -1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9810    0.2496   -2.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586    0.5333    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3670    1.0889    3.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0604   -0.4445    5.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4682    0.3094    5.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4154   -2.2845    4.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  2  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  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 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
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 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 26  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
M  END
$$$$

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2023-08-03, 1826👍, 0💬