Molecule FYI-1004106

A

Molecule Summary:

ID: FYI-1004106
Names:
InChIKey: JFVNFXCESCXMBC-UHFFFAOYSA-N
SMILES: CC(=O)N=c2[nH]c(C)c(c1ccc(Cl)c(S(=O)(=O)NCCO)c1)s2

Received at FYIcenter.com on: 2023-08-11

Molecule ID: FYI-1004106 Edit

Molecule Structure InChIKey: JFVNFXCESCXMBC-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)N=c2[nH]c(C)c(c1ccc(Cl)c(S(=O)(=O)NCCO)c1)s2

Download SDF Download SVG Structure in 2D SDF:

FYI-1004106
FYIcenter.com

 24 25  0  0  0  0  0  0  0  0999 V2000
   11.2695    6.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    4.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458    2.9953    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2152    2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7846    1.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1770    1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9999    2.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7464    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    3.9167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.3877    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    3.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5498    3.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.0877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.1877    0.0000 Cl  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  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  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
 16 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  2  0  0  0  0
 20 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004106-3D
FYIcenter.com

 40 41  0     0  0  0  0  0  0999 V2000
    4.0853   -2.5765   -0.6219 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3713   -0.1327    1.3730 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5894   -1.1392    0.7653 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067    0.8442    2.2224 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1533   -1.1986    1.9803 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3018    3.3787    0.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2709    1.5095   -0.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3513    0.6942    0.2451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4228    0.7720   -0.7628 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0185   -0.1537    0.7869 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1693   -0.8824    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1270   -0.9629   -0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8632   -0.3957    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4774   -0.4597   -0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4851   -1.9364   -0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1886   -2.0167   -1.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7648    1.7303   -0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0970    0.5378   -1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4946   -2.5034   -1.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263    2.7531   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7887   -0.0539    0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4778    1.3637   -2.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1593    0.6137    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3330    0.2147    1.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5995    0.4279    1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1628    0.1966   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5711   -2.4692   -1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9454    2.2302   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3729    1.2637   -1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236   -3.3251   -1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4066    3.5221   -1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6747    2.2794   -1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203    1.9184   -1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347    0.7365   -2.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906    2.0906   -2.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0902   -0.8652    1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9735    4.0278   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5951   -0.8289    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1945    0.8473    1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0767    0.3362    2.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  6 20  1  0  0  0  0
  6 37  1  0  0  0  0
  7 23  2  0  0  0  0
  8 17  1  0  0  0  0
  8 26  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 21  1  0  0  0  0
 10 23  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 16 27  1  0  0  0  0
 17 20  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 22  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 24  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-25, 2471👍, 0💬