Molecule FYI-1006101

A

Molecule Summary:

ID: FYI-1006101
Names:
InChIKey: SABJVHWSTOKFAM-UHFFFAOYSA-N
SMILES: Cc3ccc(SCCNC(=O)c2ccc(N(c1ccc(C)c(C)c1)S(C)(=O)=O)cc2)cc3

Received at FYIcenter.com on: 2023-11-27

Molecule ID: FYI-1006101 Edit

Molecule Structure InChIKey: SABJVHWSTOKFAM-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc3ccc(SCCNC(=O)c2ccc(N(c1ccc(C)c(C)c1)S(C)(=O)=O)cc2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1006101
FYIcenter.com

 32 34  0  0  0  0  0  0  0  0999 V2000
   19.3990    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    2.8000    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  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  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
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  2  0  0  0  0
 24 17  1  0  0  0  0
 25 16  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  2  0  0  0  0
 28 25  2  0  0  0  0
 29 15  1  0  0  0  0
 30 29  2  0  0  0  0
 30 12  1  0  0  0  0
 31  5  1  0  0  0  0
 32 31  2  0  0  0  0
 32  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006101-3D
FYIcenter.com

 60 62  0  0  0  0  0  0  0  0999 V2000
   -1.7993    0.2062   -7.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6457    1.1871   -6.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5917    0.7532   -5.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3627    1.6753   -4.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1993    3.0479   -5.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0997    4.3167   -4.2485 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1686    3.3804   -3.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0049    4.3558   -2.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9077    3.6529   -1.3517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5507    3.3829   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4437    3.6783    0.4121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5351    2.6531    0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0571    1.7900    1.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9401    1.0686    2.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3240    1.2401    2.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2174    0.4272    3.3311 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9685   -0.6087    2.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6080   -1.9417    2.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3265   -2.9526    2.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4356   -2.6482    1.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1771   -3.7735    0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8248   -1.3070    1.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0146   -0.8944    0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0788   -0.2998    1.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6578    0.8337    4.9248 S   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1471    1.7843    4.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0339   -0.3623    5.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6714    1.7513    5.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7970    2.1744    1.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9185    2.8577    0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2587    3.4786   -6.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4878    2.5603   -6.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462   -0.8252   -7.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7412    0.3693   -7.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9581    0.3170   -8.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7346   -0.3085   -5.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0790    1.2830   -4.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5659    2.7468   -2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8395    2.7349   -3.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6291    4.9668   -2.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3614    5.0356   -1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5799    3.0181   -1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9835    1.6768    1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5138    0.3742    3.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7700   -2.2089    3.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0120   -3.9851    2.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7316   -4.7467    0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1494   -3.6525   -0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2168   -3.7990    1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5341   -1.7448   -0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6997   -0.2368   -0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7410   -0.3680    1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3800    0.7362    1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9186    1.1536    4.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9184    2.6385    4.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4959    2.1412    5.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8574    2.3973    1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3268    3.5723    0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089    4.5410   -6.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609    2.9239   -7.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  2  3  1  0  0  0  0
  2 32  2  0  0  0  0
  3  4  2  0  0  0  0
  3 36  1  0  0  0  0
  4  5  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5 31  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 10  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  2  0  0  0  0
 13 14  2  0  0  0  0
 13 43  1  0  0  0  0
 14 15  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  2  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  2  0  0  0  0
 18 19  2  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  2  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 29 30  1  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 32  1  0  0  0  0
 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-29, 1166👍, 0💬