Molecule FYI-1003216

A

Molecule Summary:

ID: FYI-1003216
Names:
InChIKey: UVIXIMIQWUSMES-NTEUORMPSA-N
SMILES: Cc4ccc3nc(C2CC(C(=O)O)/C(=C\\c1ccc(Br)cc1)C2=O)sc3c4

Received at FYIcenter.com on: 2023-05-25

Molecule ID: FYI-1003216 Edit

Molecule Structure InChIKey: UVIXIMIQWUSMES-NTEUORMPSA-N

Molecule Structure SMILES String: Cc4ccc3nc(C2CC(C(=O)O)/C(=C\c1ccc(Br)cc1)C2=O)sc3c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1003216
FYIcenter.com

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.3755    1.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1630    2.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1630    3.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755    4.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879    3.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879    2.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9194    2.0208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423    3.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9194    4.2860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1392    3.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8848    1.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2421    2.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3354    3.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0358    4.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    5.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1247    1.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5184    0.9982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5204    4.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8118    2.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0499    1.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2349    2.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1817    3.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9435    4.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4730    1.7468    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  2 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 11 12  1  0  0  0  0
 15 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 14 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 21 22  2  0  0  0  0
 24 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003216-3D
FYIcenter.com

 43 46  0  0  1  0  0  0  0  0999 V2000
    3.6846   -0.1750   -0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2184    0.1031   -0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7506    1.4144   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    1.6725   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392    0.6091   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9114    0.7304   -0.0975 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751   -0.4570   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9460   -0.6916   -0.0293 C   0  0  3  0  0  0  0  0  0  0  0  0
   -4.5812   -0.0544    1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9823    0.4472    0.8094 C   0  0  3  0  0  0  0  0  0  0  0  0
   -6.2158    1.6975    1.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9354    2.8319    1.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6356    1.4086    2.9112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9261    0.6348   -0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7819    1.1465   -1.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0637    1.7844   -1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1065    3.1619   -1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2934    3.7720   -0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4566    3.0165   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0544    3.8330    0.0830 Br  0  0  0  0  0  0  0  0  0  0  0  0
  -10.4480    1.6618   -0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2476    1.0436   -1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6625   -0.0134   -1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3505   -0.0825   -2.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879   -1.7859   -0.2322 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600   -0.6973   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3111   -0.9696   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2738    0.7479   -0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668   -0.6804   -1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0411   -0.8094    0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443    2.2537   -0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223    2.6921   -0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1980   -1.7572   -0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9709    0.7733    1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5446    1.1245   -2.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2124    3.7709   -1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2883    4.8311   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3654    1.0807   -0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2515   -0.0143   -1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604   -1.9948   -0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2 27  2  0  0  0  0
  3  4  2  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  2  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-12, 414👍, 0💬