Molecule FYI-1004032

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Molecule Summary:

ID: FYI-1004032
Names:
InChIKey: AUMUTOWDQNHFLE-UHFFFAOYSA-N
SMILES: N#Cc3ccc(CSc2nnc(c1ccncc1)o2)cc3

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

Molecule ID: FYI-1004032 Edit

Molecule Structure InChIKey: AUMUTOWDQNHFLE-UHFFFAOYSA-N

Molecule Structure SMILES String: N#Cc3ccc(CSc2nnc(c1ccncc1)o2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004032
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
   12.5340    9.0203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3215    8.3203    0.0000 C   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
    7.6842    7.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6842    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4718    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2593    6.2203    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0469    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7680    6.0897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    5.0493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    3.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9006    4.1279    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
    0.5694    2.4115    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
    2.2153    0.1463    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  3  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  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 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 13  9  1  0  0  0  0
 14 12  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 18  2  0  0  0  0
 19 14  1  0  0  0  0
 20  6  1  0  0  0  0
 21 20  2  0  0  0  0
 21  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004032-3D
FYIcenter.com

 31 33  0     0  0  0  0  0  0999 V2000
    0.6635   -1.8788   -0.0011 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026   -0.5239    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1630   -2.2185   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882   -2.7533   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8773    2.2013   -0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9328    0.8207   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6029    0.0832    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255   -0.1197    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936    0.1796   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2943    0.1774    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9780    0.1391    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062   -0.9153    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6755    0.3701   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6761    0.3678    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3666    0.4643   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0956   -1.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719    1.4732    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3411   -0.1562   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5494    2.4551    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2395    0.8988   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7820    0.6609   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6869    0.3678    0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860    0.3700   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7673    0.1073   -2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685    0.1032    2.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1997    0.4433   -2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2011    0.4393    2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281    1.7700    0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7081   -1.1777   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2808    3.5065    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3093    0.7174   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  2  0  0  0  0
  4 16  2  0  0  0  0
  5 19  2  0  0  0  0
  5 20  1  0  0  0  0
  6 21  3  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 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  2  0  0  0  0
 10 25  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 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 21  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-17, 376👍, 0💬