Molecule FYI-1004034

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A

Molecule Summary:

ID: FYI-1004034
Names:
InChIKey: GYJQIJVEIAFBGY-UHFFFAOYSA-N
SMILES: Brc3ccc(CSc2nnc(c1ccncc1)o2)cc3

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

Molecule ID: FYI-1004034 Edit

Molecule Structure InChIKey: GYJQIJVEIAFBGY-UHFFFAOYSA-N

Molecule Structure SMILES String: Brc3ccc(CSc2nnc(c1ccncc1)o2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004034
FYIcenter.com

 20 22  0  0  0  0  0  0  0  0999 V2000
   11.3217    8.3203    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    7.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    8.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    7.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    6.2203    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    6.0897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    5.0494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    3.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    4.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    6.2203    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
 18 13  1  0  0  0  0
 19  5  1  0  0  0  0
 20 19  2  0  0  0  0
 20  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004034-3D
FYIcenter.com

 30 32  0     0  0  0  0  0  0999 V2000
   -7.5966   -0.9116   -0.0009 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755    1.8175   -0.0004 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185    0.5123    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433    2.2371   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4575    2.7451   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5499   -2.1242    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9738   -0.1844    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006    0.0491    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6620   -0.2943   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6631   -0.2918    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073   -0.1029    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6136    0.9309   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0400   -0.5115   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0410   -0.5090    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864    1.7014    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7294   -0.6189   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2296   -1.4455    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    0.2212   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2278   -2.4064    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8843   -0.8143   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518   -0.4297    0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513   -0.4308   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1373   -0.2113   -2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1389   -0.2068    2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5615   -0.5941   -2.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5633   -0.5898    2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -1.7643    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3090    1.2504   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9817   -3.4632    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9500   -0.6101   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  5 15  2  0  0  0  0
  6 19  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-17, 1533👍, 0💬