Molecule FYI-1002874

A

Molecule Summary:

ID: FYI-1002874
Names:
InChIKey: OJCBLUGIJDOTFF-UHFFFAOYSA-N
SMILES: COC(=O)CCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)C2CCCCC2

Received at FYIcenter.com on: 2023-04-25

Molecule ID: FYI-1002874 Edit

Molecule Structure InChIKey: OJCBLUGIJDOTFF-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)CCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)C2CCCCC2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002874
FYIcenter.com

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.7906    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    8.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.5781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.1906    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.9906    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.2906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    2.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    5.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    5.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8622    6.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    7.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    7.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.8906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.8906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744    2.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7305    3.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4057    1.1077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 15 16  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002874-3D
FYIcenter.com

 55 56  0     0  0  0  0  0  0999 V2000
    1.8863    4.5375   -0.9232 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4091   -0.8047   -1.4372 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424    4.1313    0.7634 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4751   -1.7511   -2.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017   -0.2694   -2.2251 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1109   -1.5417    1.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6181    3.6617    1.9003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539    5.2667    0.9130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2767   -0.9575   -0.4920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6986   -2.4468    1.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998   -1.4829   -0.7504 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986    4.4299   -0.5445 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851   -1.5502    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844   -2.8024   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9394   -0.5419    0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5262   -3.4325    0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5808   -1.1746    2.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3774   -2.4255    1.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4894    0.5695   -0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121    0.3867   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9628    1.8579   -1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3915    1.4924    0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2591    2.9637   -0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0818    2.7808    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2129   -0.9434    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7226   -2.7789   -0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574   -2.7083    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1095   -1.8497   -0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4370   -1.8193    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5702   -0.7974    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634   -1.8753    0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6691   -2.5536   -1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356   -3.5407   -0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3400    0.3123    1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7302   -0.1389    0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1456   -4.2847    0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7419   -3.8250    1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7994   -1.4357    2.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2386   -0.4469    2.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7657   -2.8910    2.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449   -2.1423    1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800    2.0178   -1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3120    1.3337    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305   -0.9371   -1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0379   -3.4437   -0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -3.1848   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8945   -2.3157    1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4445   -3.7276    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2851   -2.2408   -1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7501   -0.8174   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8892    4.1861   -0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7451    5.2822   -1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1019   -1.7536    0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4762   -0.3935    1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1372   -0.0886   -0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3 12  1  0  0  0  0
  3 24  1  0  0  0  0
  6 25  2  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 29  2  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 44  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 25  1  0  0  0  0
 21 23  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  2  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-09, 461👍, 0💬