Molecule FYI-1003254

A

Molecule Summary:

ID: FYI-1003254
Names:
InChIKey: VYNIUBZKEWJOJP-UHFFFAOYSA-N
SMILES: Nc4ccc(SCC3COC(CCc1ccc(Cl)cc1)(Cn2ccnc2)O3)cc4

Received at FYIcenter.com on: 2023-05-29

Molecule ID: FYI-1003254 Edit

Molecule Structure InChIKey: VYNIUBZKEWJOJP-UHFFFAOYSA-N

Molecule Structure SMILES String: Nc4ccc(SCC3COC(CCc1ccc(Cl)cc1)(Cn2ccnc2)O3)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1003254
FYIcenter.com

 29 32  0  0  0  0  0  0  0  0999 V2000
    7.4209    5.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5535    3.4694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    4.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7903    5.7223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    4.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7056    5.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0979    5.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9208    6.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3131    6.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8825    5.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0597    3.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6674    4.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2749    4.9107    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.9921    3.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1110    2.1147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4733    0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2112    0.8811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7130    2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0388    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2388    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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  1  1  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  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15  4  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  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
 20 16  1  0  0  0  0
 21  2  1  0  0  0  0
 22 21  1  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
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 28 23  1  0  0  0  0
 29 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003254-3D
FYIcenter.com

 53 56  0     1  0  0  0  0  0999 V2000
   -7.8903    0.7836    0.1313 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8935    1.3531   -2.9314 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6082   -0.6169   -0.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389   -2.9359   -0.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652   -2.0443    1.2571 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0316   -1.5724    1.3845 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002    3.8685    2.4104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0654   -1.7215   -0.2519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5702   -1.4907   -0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -1.1369   -2.1267 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4256   -1.8380    1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3277   -2.5916   -1.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9613   -0.2046    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2987   -0.3833   -2.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4462    0.0439    0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108   -3.2486    1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190   -1.0676    1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9798    0.7818   -0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2872   -0.4658    1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8466   -2.9317    1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944    2.1050   -1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3540    1.0102   -0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1949    0.5005    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    2.0389   -0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591    2.7569   -0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985    2.6250    0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936    3.3429    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6633    3.2769    1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0995   -2.3539    0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6842   -3.6132    1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7558    1.5867   -1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2889    1.5453   -1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5784    3.8466    1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1503    4.3420    2.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    3.8216    2.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
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  2 21  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  2  0  0  0  0
  6 20  1  0  0  0  0
  7 29  1  0  0  0  0
  7 52  1  0  0  0  0
  7 53  1  0  0  0  0
  8  9  1  0  0  0  0
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  9 31  1  0  0  0  0
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 11 33  1  0  0  0  0
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 19 23  2  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 25  2  0  0  0  0
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 22 24  2  0  0  0  0
 22 46  1  0  0  0  0
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 23 47  1  0  0  0  0
 25 27  1  0  0  0  0
 25 48  1  0  0  0  0
 26 28  2  0  0  0  0
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 27 29  2  0  0  0  0
 27 50  1  0  0  0  0
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 28 51  1  0  0  0  0
M  END
$$$$

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2023-06-12, 2190👍, 0💬