Molecule FYI-1004042

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A

Molecule Summary:

ID: FYI-1004042
Names:
InChIKey: KSSVWDCJAMBHLJ-UHFFFAOYSA-N
SMILES: O=C(O)CSc2nnc(c1ccncc1)o2

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

Molecule ID: FYI-1004042 Edit

Molecule Structure InChIKey: KSSVWDCJAMBHLJ-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)CSc2nnc(c1ccncc1)o2

Download SDF Download SVG Structure in 2D SDF:

FYI-1004042
FYIcenter.com

 16 17  0  0  0  0  0  0  0  0999 V2000
    8.8967    5.5203    0.0000 O   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
    7.6843    7.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  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  2  0  0  0  0
  9  8  1  0  0  0  0
  9  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 10  1  0  0  0  0
 16  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004042-3D
FYIcenter.com

 23 24  0     0  0  0  0  0  0999 V2000
    2.7548    1.1682   -0.0353 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1732    0.2918   -0.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7227   -2.1662   -0.5125 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3006   -0.2313    0.5302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9360    2.2330   -0.0831 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176    2.5137   -0.0923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4394   -1.5777    0.0656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1872    0.0766   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0249    0.9298   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0373   -1.3047    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4619    0.6317   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0261    1.3516   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9776   -0.6413    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847   -2.0809    0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5456   -0.2310    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4442   -0.9634    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694   -1.7947    0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6252    1.7037   -0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5175   -1.0821   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5145   -1.0519    0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224   -3.1633    0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5608    0.1517   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6825   -2.3676   -0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 16  1  0  0  0  0
  3 23  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 12  2  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
$$$$

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2023-09-05, 2333👍, 0💬