Molecule FYI-1003419

A

Molecule Summary:

ID: FYI-1003419
Names:
InChIKey: YTAOBBFIOAEMLL-BSHRGCEOSA-N
SMILES: N#C/C(=C/2SC[C@@H](c1ccc(Cl)cc1Cl)S2)n3ccnc3

Received at FYIcenter.com on: 2023-06-15

Molecule ID: FYI-1003419 Edit

Molecule Structure InChIKey: YTAOBBFIOAEMLL-BSHRGCEOSA-N

Molecule Structure SMILES String: N#C/C(=C/2SC[C@@H](c1ccc(Cl)cc1Cl)S2)n3ccnc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003419
FYIcenter.com

 21 23  0  0  1  0  0  0  0  0999 V2000
    4.9962    4.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1288    2.6378    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0656    3.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    3.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2808    4.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1038    5.7970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0274    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3968    1.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5431    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2642    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3274    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3656    4.8905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4071    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.6072    0.0000 Cl  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  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  3  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  8  1  0  0  0  0
 13  4  1  0  0  0  0
 13  1  1  0  0  0  0
  2 14  1  6  0  0  0
 15 14  2  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 18  2  0  0  0  0
 19 14  1  0  0  0  0
 20 17  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003419-3D
FYIcenter.com

 30 32  0     1  0  0  0  0  0999 V2000
    3.0231    0.8314   -2.6921 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4316   -1.4666    0.7825 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3157   -0.2849   -0.0994 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602    2.5468    0.3280 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3630   -0.7781   -0.0104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7161   -2.3904   -0.5538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5247    2.5239    0.5011 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0261    0.9418   -0.3371 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7042    2.1488    0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3921    0.3425   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5717    0.8966    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3494    0.2558   -1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6840   -0.1301    1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8649    0.5535    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5984   -0.3036   -0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9331   -0.6895    1.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8904   -0.7763    0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7061   -1.8819    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5481   -1.0866   -0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903    1.6390    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716   -2.8920    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174    1.2681   -1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763    1.9549    1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143    3.0148    0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9574   -0.0779    1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3463   -0.3720   -1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467   -1.0543    2.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8112   -1.9617    0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2636   -0.3717   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4464   -3.9523    0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 19  2  0  0  0  0
  6 21  1  0  0  0  0
  7 20  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 18 21  2  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 21 30  1  0  0  0  0
M  END
$$$$

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2023-07-01, 1538👍, 0💬