Molecule FYI-1007369

A

Molecule Summary:

ID: FYI-1007369
Names:
InChIKey: UACVMXSEHBMZMQ-UHFFFAOYSA-N
SMILES: CC(C)Cc3ccc(C(C)C(=O)Nc2nc1ccc(Br)cc1s2)cc3

Received at FYIcenter.com on: 2024-02-18

Molecule ID: FYI-1007369 Edit

Molecule Structure InChIKey: UACVMXSEHBMZMQ-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)Cc3ccc(C(C)C(=O)Nc2nc1ccc(Br)cc1s2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1007369
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
   15.4155    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2031    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9906    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7782    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5658    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3533    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3533    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1409    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9284    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1409    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5658    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7782    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2031    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9283    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5694    5.5922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    4.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4369    3.6304    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999    7.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999    7.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    4.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8829    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 13 12  2  0  0  0  0
 13  4  1  0  0  0  0
 14  2  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 16 17  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 18 21  1  0  0  0  0
 18 17  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007369-3D
FYIcenter.com

 46 48  0  0  1  0  0  0  0  0999 V2000
    3.0373    0.0440   -2.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996    1.1427   -1.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707    1.0441   -1.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1061    1.0648   -0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6007    1.3099   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1486    2.5138   -0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5321    2.7346   -0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    1.7627   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9442    1.9131   -0.3575 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4065    3.2318   -0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7366    1.6875    0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6674    0.8850    0.9724 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3350    2.4773    1.9983 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9029    2.4245    3.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0534    1.9575    3.6600 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1040    2.0142    5.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1571    1.5791    5.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9932    1.5933    7.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8030    2.0477    7.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5414    1.9451    9.7213 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.7786    2.5568    7.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9561    2.5358    5.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8814    3.0913    4.4383 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8611    0.5677    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4712    0.3472    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6067    0.1363   -3.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860   -0.9514   -2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1246    0.1057   -2.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7459    2.1126   -2.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481    0.0653   -1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342    1.1843   -2.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5512    1.8134   -1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617    0.0920    0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216    1.8174    0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060    3.2903   -1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    3.6776   -1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2644    1.1150   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0764    4.1013   -0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0105    3.3322   -2.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4979    3.2780   -1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4434    2.9479    1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0836    1.2134    5.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7931    1.2225    7.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8567    2.9316    7.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5010   -0.2318    0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0839   -0.6028    0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 29  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  5  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  2  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 41  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
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  2  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  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 44  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
$$$$

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2024-02-28, 890👍, 0💬