Molecule FYI-1001648

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Molecule Summary:

ID: FYI-1001648
SMILES: [n+]1(cc(O)ccc1)COCCCCCC.[N-]1C(=O)c2ccccc2S1(=O)=O

Received at FYIcenter.com on: 2022-10-20

Molecule ID: FYI-1001648 Edit

Molecule Structure SMILES String: [n+]1(cc(O)ccc1)COCCCCCC.[N-]1C(=O)c2ccccc2S1(=O)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1001648
FYIcenter.com

 27 28  0  0  0  0  0  0  0  0999 V2000
    3.5000    2.4762    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    7.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    8.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    9.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   10.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   12.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4451    2.4762    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    7.2280    1.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7492    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5738    1.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7611    0.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9972    1.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0461    3.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8588    3.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6227    3.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3070    3.5794    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6458    4.9378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.5519    0.0000 O   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  0  0  0  0
  5  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  1  1  0  0  0  0
  8  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  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
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 19  1  0  0  0  0
 25 24  1  0  0  0  0
 25 16  1  0  0  0  0
 26 25  2  0  0  0  0
 27 25  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001648-3D
FYIcenter.com

 51 52  0  0  0  0  0  0  0  0999 V2000
   -1.6083    0.1451    0.0619 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1674    1.4113   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0176    1.6788   -0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4215    2.9641   -0.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290    0.6346   -1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648   -0.6812   -0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131   -0.9041   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0407   -0.0793    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6234    0.5501    1.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0523    0.4316    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4532   -1.0335    1.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9511   -1.2440    1.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2352   -2.7436    1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7304   -3.0160    1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0086   -4.5063    1.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342    0.3617    1.6578 N   0  5  0  0  0  0  0  0  0  0  0  0
    3.9415   -0.5530    2.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8119   -0.3877    3.8382 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1926   -1.9212    2.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2844   -3.1112    2.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0915   -4.2952    2.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602   -4.2559    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810   -3.0493    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1024   -1.9263    0.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969   -0.2590    0.2590 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2822   -0.1954   -0.8679 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5980   -0.0780   -0.0761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8126    2.2007    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741    3.1343   -0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990    0.8345   -1.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907   -1.5131   -1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698   -1.9071   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1893   -1.1567    0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4438    0.3319   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4324    0.8948    0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4531    0.9976    2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0044   -1.4707    2.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0460   -1.6014    0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3670   -0.8090    0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4185   -0.7408    2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7976   -3.1787    2.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7489   -3.2355    0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1572   -2.6050    0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2189   -2.5118    2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5585   -5.0278    0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0861   -4.6913    1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5992   -4.9363    2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631   -3.1128    3.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1475   -5.2515    2.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4905   -5.1732    0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284   -2.9752   -1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  2  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  2  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 23 51  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-10-21, 418👍, 0💬