Molecule FYI-1003457

A

Molecule Summary:

ID: FYI-1003457
Names:
InChIKey: ATCRIOJPQXDFNY-ZETCQYMHSA-N
SMILES: C[C@H](Sc1nc(N)cc(Cl)n1)c3cc2ccoc2cn3

Received at FYIcenter.com on: 2023-06-20

Molecule ID: FYI-1003457 Edit

Molecule Structure InChIKey: ATCRIOJPQXDFNY-ZETCQYMHSA-N

Molecule Structure SMILES String: C[C@H](Sc1nc(N)cc(Cl)n1)c3cc2ccoc2cn3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003457
FYIcenter.com

 20 22  0  0  1  0  0  0  0  0999 V2000
    7.2746    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8094    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3788    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7711    0.1464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.6158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.4157    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2158    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4157    0.0000 N   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  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  3  1  0  0  0  0
  2 12  1  1  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 13  1  0  0  0  0
 19 17  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003457-3D
FYIcenter.com

 31 33  0     1  0  0  0  0  0999 V2000
   -3.4401    1.0447    2.6308 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3510   -2.4254   -0.7041 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    1.5584   -0.6154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653   -1.4398   -1.0330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337    0.0421   -1.4626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4222   -0.5330    0.8452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014    2.2148   -2.2540 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0599   -2.4463    0.4704 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0451   -1.3634    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897    0.6120    0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2553   -0.3728    1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8204    0.5251   -0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6587   -3.8623    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5697   -0.4869   -1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184    1.7750    1.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226    2.3106    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0084   -0.7920   -0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351    1.2675   -1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930    1.6615    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9116    0.7101    1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3689   -2.2900    1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7332   -0.3546    2.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658   -4.1424   -0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4819   -3.9200    1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0876   -4.6101    0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534   -0.5645   -2.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708    2.1738    2.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2649    3.1787    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3919    2.6525    0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2578    1.9210   -3.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5547    3.1988   -2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4  9  2  0  0  0  0
  4 14  1  0  0  0  0
  5 17  2  0  0  0  0
  5 18  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  2  0  0  0  0
  7 18  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
$$$$

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2023-07-08, 492👍, 0💬