Molecule FYI-1014175

A

Molecule Summary:

ID: FYI-1014175
Names:
InChIKey: KGKIQWYPAXEUHK-UHFFFAOYSA-N
SMILES: O=C(CSc2ncnc3sc1CCCCc1c23)NCc4ccco4

Received at FYIcenter.com on: 2025-03-07

Molecule ID: FYI-1014175 Edit

Molecule Structure InChIKey: KGKIQWYPAXEUHK-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CSc2ncnc3sc1CCCCc1c23)NCc4ccco4

Download SDF Download SVG Structure in 2D SDF:

FYI-1014175
FYIcenter.com

 24 27  0  0  0  0  0  0  0  0999 V2000
   12.9556    3.0368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3862    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9938    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1710    5.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7404    6.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1327    6.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9556    5.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.7077    0.0000 O   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  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  8  2  0  0  0  0
  9  1  1  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
 13 12  2  0  0  0  0
 13  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014175-3D
FYIcenter.com

 41 44  0     0  0  0  0  0  0999 V2000
   -1.8390    1.9495    1.3112 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0955   -3.0728    0.4918 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    1.9034   -1.8246 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0631   -1.7993   -2.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1771    0.9122    2.7050 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8706   -1.3694    2.2758 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8483   -1.1759   -0.7533 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5118   -1.3440   -0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8921   -0.9874   -1.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0215   -0.3082    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9669    0.4875   -1.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7355    1.4276   -0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5799    0.9556    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419   -0.4556    1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7508    0.7140    1.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0775   -1.5142    1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9386   -0.1783    2.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -3.1575   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7903   -1.9865   -1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2301    0.0144   -1.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535    1.2418   -0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5653    1.8234    0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7276    2.9576    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    2.9620   -1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917   -1.4347   -1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117   -2.3192   -0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1094   -1.6323   -2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6659   -1.1851   -0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9432    0.7011   -2.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101    0.6796   -2.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6355    1.4453   -0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5675    2.4463   -1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089   -0.0871    3.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3184   -3.1790    0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6915   -4.0807   -0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9968   -0.1204   -2.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    0.1228   -1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774   -1.4022    0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1020    1.4935    1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4824    3.6812    0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256    3.6132   -1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 21  1  0  0  0  0
  3 24  1  0  0  0  0
  4 19  2  0  0  0  0
  5 15  1  0  0  0  0
  5 17  2  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-04-26, 2427👍, 0💬