Molecule FYI-1013971

A

Molecule Summary:

ID: FYI-1013971
Names:
InChIKey: WXDKJNYBLOWFOG-UHFFFAOYSA-N
SMILES: O=C(NCC1C=CC=CC1Cn2cccn2)c4cc3ccccc3[nH]4

Received at FYIcenter.com on: 2025-02-14

Molecule ID: FYI-1013971 Edit

Molecule Structure InChIKey: WXDKJNYBLOWFOG-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(NCC1C=CC=CC1Cn2cccn2)c4cc3ccccc3[nH]4

Download SDF Download SVG Structure in 2D SDF:

FYI-1013971
FYIcenter.com

 25 28  0  0  0  0  0  0  0  0999 V2000
    9.4904    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4105    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9779    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6779    7.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9779    8.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    8.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8779    7.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1453    5.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
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 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
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 17  2  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
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 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 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013971-3D
FYIcenter.com

 45 48  0  0  1  0  0  0  0  0999 V2000
    0.8120    0.3174    3.6053 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441   -0.2461    2.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    0.4237    1.8130 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2942    1.8611    1.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324    2.5101    2.6252 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7457    2.0566    2.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5193    2.7658    1.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0102    3.9607    0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9279    4.5867    1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013    4.0602    2.5261 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7517    4.7971    3.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1153    4.4153    5.0062 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7159    3.8177    6.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7227    3.6224    7.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5654    4.1499    6.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8040    4.6530    5.1947 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.6860    2.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581   -2.4661    1.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0238   -3.8191    2.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954   -5.0317    1.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6867   -6.0614    2.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100   -6.0858    3.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504   -5.0240    3.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581   -3.8422    3.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8406   -2.5526    3.4095 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7617   -0.1115    1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5266    2.0663    0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1186    1.1425    2.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5300    2.4480    1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5367    4.3428   -0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    5.4927    0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363    4.3014    2.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004    5.8797    3.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8296    4.6331    3.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    3.5763    6.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219    3.1596    7.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9748   -2.1318    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307   -5.2952    0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4038   -6.8471    2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670   -6.9499    4.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931   -5.0749    4.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2478   -2.2580    4.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  2  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  2  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  2  0  0  0  0
 15 39  1  0  0  0  0
 17 18  2  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  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 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  2  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-03-12, 1208👍, 0💬