Molecule FYI-1004547

A

Molecule Summary:

ID: FYI-1004547
Names:
InChIKey: VBSQGHAWPVTKJF-UHFFFAOYSA-N
SMILES: O=C(Nc1ccncc1)c4ccc(CNc3c(Cl)c(=O)c2ccccc2c3=O)cc4

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

Molecule ID: FYI-1004547 Edit

Molecule Structure InChIKey: VBSQGHAWPVTKJF-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(Nc1ccncc1)c4ccc(CNc3c(Cl)c(=O)c2ccccc2c3=O)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1004547
FYIcenter.com

 30 33  0  0  0  0  0  0  0  0999 V2000
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  4  1  0  0  0  0
 10  2  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
 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 17  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  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
 27 26  1  0  0  0  0
 27 16  1  0  0  0  0
 28 27  2  0  0  0  0
 29 13  1  0  0  0  0
 30 29  2  0  0  0  0
 30 10  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004547-3D
FYIcenter.com

 46 49  0     0  0  0  0  0  0999 V2000
    1.6487    0.3130    2.5933 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2602   -1.9317   -1.1126 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393    2.3782    1.9892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8767   -1.8941    0.3914 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377   -2.0041    0.6923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3584    0.2976   -0.2673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1215    2.1894   -0.2619 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0274   -0.8897    0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852   -2.5054   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0122    0.2154   -0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    1.3404    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0372   -2.1202   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1125   -0.9454   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8944    0.2048    1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810    1.3898    1.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913   -2.8006    0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780   -1.0830   -1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362    0.1827   -1.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7162    2.4339    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498   -1.4063   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347   -2.4437    0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8215   -0.7263   -0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8944    1.2734   -1.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7346    2.3972   -0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0503   -1.0333    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9782    0.8863    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9910    2.8525   -0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639   -3.5993   -0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7879   -2.1329    1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4010   -3.6097    1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1555   -0.5486   -1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1824   -0.6818   -2.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6120    3.3220    0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7616   -2.9829    1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6877    1.2459   -2.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4033    3.2457   -0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5940    0.9269   -0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7833   -0.8230    0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8627    2.8656   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8980    0.3740    0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1282    3.8965   -0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  2  0  0  0  0
  4 25  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 33  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 42  1  0  0  0  0
  7 29  2  0  0  0  0
  7 30  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
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 10 18  2  0  0  0  0
 11 15  1  0  0  0  0
 11 19  2  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 15  1  0  0  0  0
 16 21  1  0  0  0  0
 16 34  1  0  0  0  0
 17 22  2  0  0  0  0
 17 35  1  0  0  0  0
 18 23  1  0  0  0  0
 18 36  1  0  0  0  0
 19 24  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 25  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
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 27 43  1  0  0  0  0
 28 30  2  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 30 46  1  0  0  0  0
M  END
$$$$

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2023-09-23, 451👍, 0💬