Molecule FYI-1006126

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Molecule Summary:

ID: FYI-1006126
Names:
InChIKey: OJUIRAQFGWBTBN-UHFFFAOYSA-N
SMILES: O=C(Nc1ccnc(Cl)c1)Nc2ccccc2N(=O)=O

Received at FYIcenter.com on: 2023-11-27

Molecule ID: FYI-1006126 Edit

Molecule Structure InChIKey: OJUIRAQFGWBTBN-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(Nc1ccnc(Cl)c1)Nc2ccccc2N(=O)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1006126
FYIcenter.com

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042    2.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9499    1.4630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4253    3.8305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3170    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2618    0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6289    1.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0512    2.3679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1064    3.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7393    3.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5737    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  2  0  0  0  0
 10 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 14 15  2  0  0  0  0
 16 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006126-3D
FYIcenter.com

 29 30  0     0  0  0  0  0  0999 V2000
    6.1982   -1.8553   -0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2945    1.7963   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1616   -2.5357   -1.0972 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1621   -2.5352    1.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043   -0.1529   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2968   -0.3166   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2356   -1.9354    0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4033    0.6119    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130    0.3396   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4093   -0.5227   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5115    1.7203   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7043   -0.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769   -0.0049   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100    0.5723   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8066    2.2386   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9030    1.3764   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6230   -1.0238   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0924    1.3221    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9616   -0.6658   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4547    1.5751    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9073   -1.1644   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7256    2.4604   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5689   -0.6637    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   -1.3091   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9630    3.3136   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9112    1.7801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215   -2.0668   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    2.1807    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316    2.5927    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 21  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  8 19  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
$$$$

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2023-12-29, 351👍, 0💬