Molecule FYI-1006662

A

Molecule Summary:

ID: FYI-1006662
Names:
InChIKey: YXBBEOYWKRKVHO-UHFFFAOYSA-N
SMILES: Cc3c(c1cccc(N)c1)c(=O)oc4cc(OCCn2ccnn2)ccc34

Received at FYIcenter.com on: 2024-01-10

Molecule ID: FYI-1006662 Edit

Molecule Structure InChIKey: YXBBEOYWKRKVHO-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc3c(c1cccc(N)c1)c(=O)oc4cc(OCCn2ccnn2)ccc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1006662
FYIcenter.com

 27 30  0  0  0  0  0  0  0  0999 V2000
   10.7029    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4282    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.5166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    2.8077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3402    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5526    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5526    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3402    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
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  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  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
 19 15  1  0  0  0  0
 20 11  2  0  0  0  0
 20  7  1  0  0  0  0
 21  3  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
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006662-3D
FYIcenter.com

 45 48  0  0  0  0  0  0  0  0999 V2000
   -0.2749   -2.9992   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5671   -1.5174   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8152   -0.9918   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0097   -1.8632   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966   -2.2154   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901   -3.0790   -1.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2080   -3.5815   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6761   -3.1897    1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1107   -3.8060    2.3172 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5490   -2.3622    1.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513    0.4826   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1789    0.9669    0.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9357    1.2985   -0.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630    0.7707   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3966    1.7128   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7192    1.2847    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8109    2.1135   -0.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6055    3.3889    0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9028    4.1861    0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7490    5.4734    1.2271 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8504    6.7139    0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5636    7.5604    1.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063    6.8285    2.8407 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4318    5.5454    2.5311 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2486   -3.3099    0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3461   -3.2449   -0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1316   -3.3734   -2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0384   -4.2817   -0.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0737   -4.1260    2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8438    3.9629    0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2229    4.3507   -0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7156    3.6540    1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5269    8.6405    1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1947   -2.0728   -0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  2  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  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  2  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  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
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 14 27  2  0  0  0  0
 15 16  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
 25 44  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-15, 208👍, 0💬