Molecule FYI-1004212

A

Molecule Summary:

ID: FYI-1004212
Names:
InChIKey: LECFBYFATHFNNM-UHFFFAOYSA-N
SMILES: O=C(Nc1ccc(Cl)cc1)OCc3noc(c2cccs2)n3

Received at FYIcenter.com on: 2023-08-22

Molecule ID: FYI-1004212 Edit

Molecule Structure InChIKey: LECFBYFATHFNNM-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(Nc1ccc(Cl)cc1)OCc3noc(c2cccs2)n3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004212
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2383    7.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2383    5.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4507    5.2151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6631    5.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8756    5.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0880    5.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0880    7.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3004    8.0151    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8756    8.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6631    7.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0259    5.2151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8133    5.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6009    5.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220    5.7845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852    4.7442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852    3.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158    2.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    1.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    1.0403    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4546    3.8228    0.0000 N   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  7  1  0  0  0  0
 10  9  2  0  0  0  0
 10  4  1  0  0  0  0
 11  2  1  0  0  0  0
 12 11  1  0  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  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 21 17  1  0  0  0  0
 22 16  2  0  0  0  0
 22 13  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004212-3D
FYIcenter.com

 32 34  0     0  0  0  0  0  0999 V2000
    8.3079   -0.8663    0.1011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.4023   -0.2167   -0.9854 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3481    0.5803   -0.0844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7533    1.2776   -1.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9826    1.5663    1.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645   -0.1426   -0.3572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8096    0.2588    0.6004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4703    1.8254   -1.0318 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6248    1.4301    0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9996    1.1697    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0449   -0.4048    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8716    0.3645   -0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8449   -0.3135   -0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4927   -1.2694   -1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5771    0.4714    0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2661   -1.3518    1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6428    0.7482    0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8728   -1.4404   -0.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9573    0.3004    0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5650   -1.9293    0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6051   -0.6555   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2883   -1.4026   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551    2.4778    0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6134    1.2547    1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939   -0.7479   -1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9344   -1.8880   -1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1452    1.2304    1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5392   -1.6265    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3643   -2.1891   -1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5162    0.9185    1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9493   -2.6923    1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2948   -1.6575   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5 17  2  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  1  0  0  0  0
 18 21  2  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 20 31  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
$$$$

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2023-09-10, 2640👍, 0💬