Molecule FYI-1013090

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A

Molecule Summary:

ID: FYI-1013090
Names:
InChIKey: DCPXZSXVMGNXRT-UHFFFAOYSA-N
SMILES: N=S(=O)(Cc1ccccc1)c3nc2ccccc2s3

Received at FYIcenter.com on: 2024-11-13

Molecule ID: FYI-1013090 Edit

Molecule Structure InChIKey: DCPXZSXVMGNXRT-UHFFFAOYSA-N

Molecule Structure SMILES String: N=S(=O)(Cc1ccccc1)c3nc2ccccc2s3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013090
FYIcenter.com

 19 21  0  0  0  0  0  0  0  0999 V2000
    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
    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
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4625    0.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3778    1.4639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3095    2.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5628    3.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7298    2.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9830    3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0694    4.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9026    5.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6493    4.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  1  7  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013090-3D
FYIcenter.com

 31 33  0     1  0  0  0  0  0999 V2000
    0.7068    0.7668   -0.1182 S   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0750    1.7595   -0.2808 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0521    1.5491    1.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481   -0.7334    0.1195 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362    1.2017   -1.5719 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140   -0.8030    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014    0.4449   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924   -0.5666    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4110    0.6830   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9299   -0.6132    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6260    0.0551    1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358   -0.9681   -1.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7858    0.9651   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8598   -1.6623    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030    0.2753    1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1128   -0.7480   -1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6846   -0.0912    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2298   -1.3885    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7463   -0.1262    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057   -1.2043    1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1857   -1.4933   -0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0721    0.3501    2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2551   -1.4527   -1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1481    1.9755   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5155   -2.6795    0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308    1.1667   -1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4976    0.7535    1.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6916   -1.0607   -1.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7531    0.1055   -0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9438   -2.1974    0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8187    0.0439    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  2  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
$$$$

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2024-11-23, 1251👍, 0💬