Molecule FYI-1004238

A

Molecule Summary:

ID: FYI-1004238
Names:
InChIKey: ZAVSICYFTFFVTA-UHFFFAOYSA-N
SMILES: Cc2ccc(OC(=O)CCC(=O)Nc1ccc(Br)cc1)cc2

Received at FYIcenter.com on: 2023-08-23

Molecule ID: FYI-1004238 Edit

Molecule Structure InChIKey: ZAVSICYFTFFVTA-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc2ccc(OC(=O)CCC(=O)Nc1ccc(Br)cc1)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1004238
FYIcenter.com

 22 23  0  0  0  0  0  0  0  0999 V2000
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  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  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  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 17  1  0  0  0  0
 20 19  2  0  0  0  0
 20 14  1  0  0  0  0
 21  5  1  0  0  0  0
 22 21  2  0  0  0  0
 22  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004238-3D
FYIcenter.com

 38 39  0     0  0  0  0  0  0999 V2000
    8.8608    0.1884   -0.0524 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9966    1.0745    0.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082    1.5616    0.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2447   -1.1399    0.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424   -0.6333    0.0284 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689   -0.2953    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699    0.7210    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8522    0.3452    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354    0.0656    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2445   -0.4419    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3028    0.5796   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8773   -0.3978   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9371    0.3505    1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9055    0.3392   -1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2411   -0.1446    1.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2095   -0.1558   -1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0791   -1.5470    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7520    0.8465   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2716   -0.9261   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4611   -1.3583   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1339    1.0351   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9885   -0.0672   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3815   -0.9520   -0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986   -0.9290    0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5895    1.3617   -0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6022    1.3518    0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5396   -1.6050    0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4423    0.5485    2.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3861    0.5285   -2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7515   -0.3270    2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6952   -0.3471   -2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6786   -2.5568    0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1584    1.7485   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9870   -0.0980   -0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4709   -1.5429    0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4444   -1.5584   -0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1131   -2.2280    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5300    2.0473   -0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
$$$$

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2023-09-10, 1778👍, 0💬