Molecule FYI-1010996

A

Molecule Summary:

ID: FYI-1010996
Names:
InChIKey: HJOJVKDSEPDKSE-UHFFFAOYSA-N
SMILES: CC(C)(Oc3ccc(c2nc1cc(Cl)ccc1s2)cc3)C(=O)O

Received at FYIcenter.com on: 2024-07-23

Molecule ID: FYI-1010996 Edit

Molecule Structure InChIKey: HJOJVKDSEPDKSE-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)(Oc3ccc(c2nc1cc(Cl)ccc1s2)cc3)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1010996
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
   14.2028    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1028    0.0000    0.0000 C   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
   10.0028    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    3.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    3.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    3.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    1.5035    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1028    2.4249    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  2  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
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
 20 12  1  0  0  0  0
 21 20  2  0  0  0  0
 21  9  1  0  0  0  0
 22  8  1  0  0  0  0
 22  5  1  0  0  0  0
 23  6  2  0  0  0  0
 23  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010996-3D
FYIcenter.com

 37 39  0     0  0  0  0  0  0999 V2000
   -7.4793   -1.7952   -0.2803 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4268    1.7916    0.0499 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9413    0.2136    0.6947 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0051   -0.5487   -1.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5372    0.1840    1.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3979   -0.7857    0.1445 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6829   -0.2730   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -1.7197   -0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848    0.6304   -1.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5798    0.2294    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1978    0.2634    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1473   -0.1817   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6339    0.2813    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9410    1.3571    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8298   -0.8812    0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522    1.3741   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410   -0.8641    0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7249   -0.4035    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9421    0.9760   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8382   -1.2690   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2304    1.5180   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1235   -0.7364   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3148    0.6394   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9352   -2.1921   -1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3253   -2.3169    0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2563   -1.8128   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0582    0.4051   -2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5316    1.6870   -1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698    0.5066   -2.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5097    2.2368   -0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3102   -1.7569    1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208    2.2737   -0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1224   -1.7385    1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6842   -2.3438   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3872    2.5910   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3152    1.0534   -0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411   -0.4817   -0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 37  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
$$$$

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2024-08-06, 527👍, 0💬