Molecule FYI-1004955

A

Molecule Summary:

ID: FYI-1004955
Names:
InChIKey: JRNJNYBQQYBCLE-UHFFFAOYSA-N
SMILES: COc1ccc(F)c(F)c1C(=O)c3cnc(NC2CCN(S(C)(=O)=O)CC2)nc3N

Received at FYIcenter.com on: 2023-10-04

Molecule ID: FYI-1004955 Edit

Molecule Structure InChIKey: JRNJNYBQQYBCLE-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1ccc(F)c(F)c1C(=O)c3cnc(NC2CCN(S(C)(=O)=O)CC2)nc3N

Download SDF Download SVG Structure in 2D SDF:

FYI-1004955
FYIcenter.com

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.0622   11.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   12.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.2124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.1124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.6124    0.0000 F   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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
  9  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
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 17 16  1  0  0  0  0
 18 14  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 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
 26 23  2  0  0  0  0
 27 22  1  0  0  0  0
 28 27  1  0  0  0  0
 28 19  1  0  0  0  0
 29 10  2  0  0  0  0
 30  6  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004955-3D
FYIcenter.com

 51 53  0     0  0  0  0  0  0999 V2000
    7.6545   -0.3823    0.1722 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4380    1.6527   -1.6120 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7111    2.4290   -0.3280 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8100   -1.7702    0.5465 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5030    0.6540    0.7166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1391   -1.3900   -1.8364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0764   -2.0991    1.3194 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0175    0.0692    0.4058 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9739    1.1746    0.7756 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6995   -0.1129   -0.7156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554    1.1379    1.0535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085   -1.4058   -2.2109 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180    0.8097    0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2999    1.8373    0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473   -0.5868    0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537    1.4268   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0108   -0.9613    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7256   -0.2785   -1.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7363    0.7198    0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5240   -0.5367   -1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6932   -0.1721   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  2  0  0  0  0
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  6 23  2  0  0  0  0
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 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
$$$$

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2023-10-13, 1358👍, 0💬