Molecule FYI-1003989

A

Molecule Summary:

ID: FYI-1003989
Names:
InChIKey: ZNGFAAHPDVTWES-UHFFFAOYSA-N
SMILES: Cc4ccc3cc(c2nnc(SCc1ccc(Br)cc1)o2)ccc3n4

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

Molecule ID: FYI-1003989 Edit

Molecule Structure InChIKey: ZNGFAAHPDVTWES-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc4ccc3cc(c2nnc(SCc1ccc(Br)cc1)o2)ccc3n4

Download SDF Download SVG Structure in 2D SDF:

FYI-1003989
FYIcenter.com

 25 28  0  0  0  0  0  0  0  0999 V2000
   11.3217   12.0109    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.1091   11.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967   12.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843   11.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    9.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    9.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    9.9109    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    9.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    9.7803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    8.7399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    7.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    7.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    6.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    6.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    2.4116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    3.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    9.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    9.9109    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  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 13  1  0  0  0  0
 24  5  1  0  0  0  0
 25 24  2  0  0  0  0
 25  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003989-3D
FYIcenter.com

 39 42  0  0  0  0  0  0  0  0999 V2000
   -3.2221   -1.4399    0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620   -0.8113    0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809    0.1756    1.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2981    0.7139    1.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754    0.2557    0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917    0.7619    0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626    0.2929   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3181    0.8341   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175    1.6954    0.8550 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1435    1.8536    0.5280 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3754    1.0918   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9613    0.9282   -1.2114 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6007    0.6633   -2.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8765    0.5747   -3.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5328   -0.6566   -3.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7153   -0.7410   -4.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2553    0.4060   -5.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8496    0.2886   -6.2702 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.6308    1.6393   -5.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4474    1.7233   -4.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2494    0.4142   -0.9308 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820   -0.6952   -0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696   -1.1973   -0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039   -0.7436   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9368   -1.2657   -0.1253 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9139   -0.9942    1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1474   -2.5102    0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446   -1.3078   -0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381    0.5234    2.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0641    1.4864    2.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2628    1.5310    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9802    1.4814   -3.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0250   -0.2606   -3.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1302   -1.5600   -3.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2081   -1.7032   -4.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0575    2.5386   -5.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9782    2.6968   -4.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2939   -1.0996   -1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9928   -1.9722   -1.6932 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 25  2  0  0  0  0
  3  4  2  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  2  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 22 23  2  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-17, 537👍, 0💬