Molecule FYI-1006376

A

Molecule Summary:

ID: FYI-1006376
Names:
InChIKey: SLIDCWKPFMEUQP-OLWNVYNHSA-N
SMILES: C=C(c1ccccc1)[C@@]23CC[C@H](NS(N)(=O)=O)[C@@H]2CC(CCCCCCCCCC(=O)O)=C3c4ccccc4

Received at FYIcenter.com on: 2023-12-13

Molecule ID: FYI-1006376 Edit

Molecule Structure InChIKey: SLIDCWKPFMEUQP-OLWNVYNHSA-N

Molecule Structure SMILES String: C=C(c1ccccc1)[C@@]23CC[C@H](NS(N)(=O)=O)[C@@H]2CC(CCCCCCCCCC(=O)O)=C3c4ccccc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1006376
FYIcenter.com

 39 42  0  0  1  0  0  0  0  0999 V2000
   16.3275    1.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6991    1.3716    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.9906    2.7432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9485    3.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0952    5.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8142    5.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8759    4.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1748    5.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8759    7.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2781    7.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9792    8.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2781    9.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8759    9.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1748    8.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8653    5.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5770    3.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0707    1.0801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6387    2.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3578    2.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1435    2.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9291    2.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148    2.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5004    2.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2860    2.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0717    2.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8573    2.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    2.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287    2.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    2.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    4.3204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5044    4.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4604    5.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7539    6.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    7.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3783    7.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0867    5.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1288    4.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4076    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  6  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  8  1  1  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  2  0  0  0  0
 14  9  1  0  0  0  0
 15  8  2  0  0  0  0
 16  7  1  0  0  0  0
 16  4  1  0  0  0  0
 17  2  2  0  0  0  0
 16 18  1  6  0  0  0
 19 18  1  0  0  0  0
 20 19  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 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  2  0  0  0  0
 32 19  2  0  0  0  0
 32  7  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  2  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38 37  2  0  0  0  0
 38 33  1  0  0  0  0
 39  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006376-3D
FYIcenter.com

 81 84  0     1  0  0  0  0  0999 V2000
    0.6739   -3.5216    0.2640 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000   -4.1852    0.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168   -3.6087   -0.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7636    0.1282    1.4636 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1586   -0.7142   -0.5592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051   -1.8638    0.5986 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311   -4.0423    1.7615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6047    0.1622    1.0241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0463   -1.2006    0.5016 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7980   -1.4987    1.3704 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9281    0.3380    2.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8445   -0.9976   -1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383   -0.2478    2.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1128    1.1266   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992    0.4865   -1.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1013    0.1530    1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1847    1.0478   -2.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944    2.5799    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8568   -0.8092    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2187    0.5314   -2.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7313    1.0051    1.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714    3.1942    0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998    3.3475   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514    0.8758   -1.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1556   -2.0798    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2677   -0.4430   -0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9539    4.5763    0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1823    4.7296   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6705    0.4251   -2.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0593    5.3440    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8651   -2.9843   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9773   -1.3475   -1.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7027    0.7622   -0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2760   -2.6181   -1.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1317    0.2802   -1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1047    0.5956   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5334    0.1203   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5093    0.4561    0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8771   -0.1031    0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6871   -2.0711    0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0419   -2.3072    2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4484   -0.2411    3.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8728    1.3736    2.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112   -1.3402   -1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9858   -1.5523   -1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1194    0.4553    1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618   -0.4866    3.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337   -1.2726    0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1670    2.1432   -2.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8657    0.7671   -3.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5365    0.9829   -3.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2090   -0.5506   -2.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2033    1.7301    2.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8145    1.0073    2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946    2.6187    0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0813    2.8867   -0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2561    1.9623   -1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9704    0.4284   -0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8488   -2.3787    1.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0460    0.5437   -1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2748   -3.7149    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6933   -4.0944    2.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0785    5.0552    1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0424    5.3275   -0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757    0.8915   -2.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6701   -0.6592   -2.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453    6.4202    0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0989   -3.9732    0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2974   -1.0623   -2.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3649    0.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7184    1.8497   -0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8287   -3.3222   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1168   -0.8033   -1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4933    0.7420   -2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7429    0.1282    0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1139    1.6785    0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8864    0.5699   -1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5187   -0.9650   -0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5939    1.5419    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1582    0.0212    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6476   -0.2471    1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  4 39  1  0  0  0  0
  4 81  1  0  0  0  0
  5 39  2  0  0  0  0
  6 10  1  0  0  0  0
  6 48  1  0  0  0  0
  7 61  1  0  0  0  0
  7 62  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 40  1  0  0  0  0
 10 13  1  0  0  0  0
 10 41  1  0  0  0  0
 11 13  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 15  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  2  0  0  0  0
 17 20  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 25  2  0  0  0  0
 19 26  1  0  0  0  0
 20 24  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 27  1  0  0  0  0
 22 55  1  0  0  0  0
 23 28  2  0  0  0  0
 23 56  1  0  0  0  0
 24 29  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 31  1  0  0  0  0
 25 59  1  0  0  0  0
 26 32  2  0  0  0  0
 26 60  1  0  0  0  0
 27 30  2  0  0  0  0
 27 63  1  0  0  0  0
 28 30  1  0  0  0  0
 28 64  1  0  0  0  0
 29 33  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 67  1  0  0  0  0
 31 34  2  0  0  0  0
 31 68  1  0  0  0  0
 32 34  1  0  0  0  0
 32 69  1  0  0  0  0
 33 35  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 34 72  1  0  0  0  0
 35 36  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 36 37  1  0  0  0  0
 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
 37 38  1  0  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
 38 39  1  0  0  0  0
 38 79  1  0  0  0  0
 38 80  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-29, 1643👍, 0💬