Molecule FYI-1003205

A

Molecule Summary:

ID: FYI-1003205
Names:
InChIKey: QJZGCHSCTOMJLO-UHFFFAOYSA-O
SMILES: Cc1cc(Br)cc(C)c1NC(=O)C2([NH3+])CCCCC2

Received at FYIcenter.com on: 2023-05-23

Molecule ID: FYI-1003205 Edit

Molecule Structure InChIKey: QJZGCHSCTOMJLO-UHFFFAOYSA-O

Molecule Structure SMILES String: Cc1cc(Br)cc(C)c1NC(=O)C2([NH3+])CCCCC2

Download SDF Download SVG Structure in 2D SDF:

FYI-1003205
FYIcenter.com

 19 20  0  0  0  0  0  0  0  0999 V2000
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   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
    1.2125    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
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 Br  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  2  0  0  0  0
  7  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 11  1  0  0  0  0
 17 11  1  0  0  0  0
 18  6  1  0  0  0  0
 19  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003205-3D
FYIcenter.com

 41 42  0     0  0  0  0  0  0999 V2000
    6.0845   -0.4384    0.0232 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   -0.7968    1.6636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457    1.7676    0.2331 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0455    0.3386   -0.2460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2921    0.2724    0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5715   -0.2268   -1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3206   -0.2648    1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0235   -0.0309   -1.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7680   -0.0689    0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0006   -0.6216   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9079   -0.1346    0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476    0.1582   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903    1.2665   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9869   -1.1281   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6724    1.0887   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689   -1.3060   -0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426    2.6569   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1092   -2.3346   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2116   -0.1975   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346   -1.2983   -1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9266    0.2639   -1.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848    0.2016    2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1638   -1.3422    1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1779   -0.5042   -2.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2328    1.0371   -1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0301    0.9951    0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4401   -0.5710    1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8917   -1.7131   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0289   -0.4091   -0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0579    2.1491    1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939    2.1207    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7379    2.1932   -0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251    1.1276   -0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3305    1.9524    0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7885   -2.3095   -0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    2.9011   -1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994    2.7676    0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5253    3.4000    0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634   -2.6352    0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2516   -2.1740   -0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6581   -3.1824   -0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  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
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$

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