Molecule FYI-1002575

A

Molecule Summary:

ID: FYI-1002575
Names:
InChIKey: IVBQUPWMOOGFJD-INIZCTEOSA-N
SMILES: Cc4nc([C@H]2Nc1ccccc1C(=O)N2c3ccc(Cl)cn3)cs4

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

Molecule ID: FYI-1002575 Edit

Molecule Structure InChIKey: IVBQUPWMOOGFJD-INIZCTEOSA-N

Molecule Structure SMILES String: Cc4nc([C@H]2Nc1ccccc1C(=O)N2c3ccc(Cl)cn3)cs4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002575
FYIcenter.com

 24 27  0  0  1  0  0  0  0  0999 V2000
    9.5669    7.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3545    6.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0756    7.1425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1387    6.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8387    4.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2082    5.1808    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464    6.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    7.5275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    7.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    8.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9618    6.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7083    4.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    5.1159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930    3.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701    2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4547    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8853    3.6905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2013    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  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
  6  2  1  0  0  0  0
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  9  8  1  0  0  0  0
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 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
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 14  9  1  0  0  0  0
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 16 15  2  0  0  0  0
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 17  7  1  0  0  0  0
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 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 18  1  0  0  0  0
 24 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002575-3D
FYIcenter.com

 37 40  0     1  0  0  0  0  0999 V2000
    6.2765   -0.7699   -0.0493 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734    4.2934    0.2884 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196   -1.9436   -1.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3935   -0.5641    0.2542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4887   -0.1122    1.7197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6911    1.9236   -0.7410 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417    0.4938    0.5196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    0.4024    1.1856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3290   -0.8403    0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8532   -1.4306   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4685    1.7976    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -1.3434   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8419   -0.6120    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6782   -1.0108    1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7183   -2.1536   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4762    2.9717    1.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5409   -1.7297    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0616   -2.2965   -0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218   -1.7991   -0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648    3.1949   -1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8094   -1.8551   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1275    3.7193   -2.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8879    0.4018    0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5636   -0.7378    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3268    3.1146    2.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5854   -1.8456    0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7310   -2.8575   -1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8644   -2.7022   -0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2905   -2.7781   -0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1580    2.9016   -3.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3410    4.4138   -2.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0907    4.2381   -2.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4191    1.3067    0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  2  0  0  0  0
  7 13  2  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  2  0  0  0  0
 23 37  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 1912👍, 0💬