Molecule FYI-1004546

A

Molecule Summary:

ID: FYI-1004546
Names:
InChIKey: JTTDZHBAEQTIPA-UHFFFAOYSA-N
SMILES: COc4ccc(Cc2nc1cc(N(=O)=O)ccc1n2CCN3CCCC3)cc4

Received at FYIcenter.com on: 2023-09-13

Molecule ID: FYI-1004546 Edit

Molecule Structure InChIKey: JTTDZHBAEQTIPA-UHFFFAOYSA-N

Molecule Structure SMILES String: COc4ccc(Cc2nc1cc(N(=O)=O)ccc1n2CCN3CCCC3)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1004546
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.9300    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2616    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3019    0.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335    0.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6738    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0109    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0512    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3827    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    3.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1320    5.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0689    6.1569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8646    9.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2974   11.0728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6667   11.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3605   12.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0627    8.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9994    7.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6407    4.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2158    4.9860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    5.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0695    3.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9  8  1  0  0  0  0
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 21 10  1  0  0  0  0
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 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
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 28 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004546-3D
FYIcenter.com

 52 55  0  0  0  0  0  0  0  0999 V2000
    1.1207   -1.0203    2.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2182   -0.7960    3.5281 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522    0.3361    3.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8037    1.2067    2.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    2.3382    2.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5934    2.6028    3.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5305    3.7568    2.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2637    5.0183    3.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6497    6.1820    3.1940 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8143    6.4030    3.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    7.1222    3.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0720    7.0320    4.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3363    7.6027    3.8437 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3592    8.1118    2.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3217    7.5218    4.5950 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0327    6.3534    5.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8698    5.7017    5.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8074    5.6966    5.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5589    5.0956    5.0673 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5993    5.2792    6.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913    4.7144    5.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427    4.8859    7.0246 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851    4.1586    6.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1716    5.1093    5.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686    6.4610    6.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8096    6.2846    7.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7545    1.7153    4.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345    0.5924    4.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754   -1.8939    3.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700   -1.2437    1.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280   -0.1715    2.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0810    1.0273    1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019    2.9945    1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5523    4.0353    1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1382    3.1844    6.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6659    6.4578    8.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0698   -0.0969    5.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
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  3 28  2  0  0  0  0
  4  5  2  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  2  0  0  0  0
  7  8  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  2  0  0  0  0
 11 12  2  0  0  0  0
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 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
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 26 50  1  0  0  0  0
 27 28  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-23, 375👍, 0💬