Molecule FYI-1002894

A

Molecule Summary:

ID: FYI-1002894
Names:
InChIKey: JLKREKAPCORGQO-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c3cc(C(=O)NC1CCCCC1)c(S(=O)Cc2ccccc2)cc3Cl

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

Molecule ID: FYI-1002894 Edit

Molecule Structure InChIKey: JLKREKAPCORGQO-UHFFFAOYSA-N

Molecule Structure SMILES String: NS(=O)(=O)c3cc(C(=O)NC1CCCCC1)c(S(=O)Cc2ccccc2)cc3Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002894
FYIcenter.com

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    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
    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
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 N   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
    2.4249    7.0000    0.0000 O   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
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 Cl  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497    1.4000    0.0000 N   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 10 11  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 19 20  2  0  0  0  0
 13 25  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002894-3D
FYIcenter.com

 52 54  0     1  0  0  0  0  0999 V2000
   -3.7532   -3.4183   -0.8291 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9966   -1.6908    1.1260 S   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0149   -0.4619   -0.4767 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404    0.9863    2.4958 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778   -3.1779    1.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7837   -1.6951   -0.4221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4404    0.6958    0.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2979    2.1722    0.5322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8222    0.0008   -2.1088 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706    3.3385    0.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146    4.6084    0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    3.1666    0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1272    4.6812   -1.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863    3.2418   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051    4.5189   -1.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4479    1.0813    1.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2454   -0.0487    0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7081   -1.3267    0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5702    0.1990    0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580   -0.8315   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4957   -2.3571    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8206   -2.1096   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443   -1.3128   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2312   -1.5188   -0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0561   -0.5908    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7878   -2.6379   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4377   -0.7822    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1695   -2.8292   -1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9944   -1.9014   -0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4027    3.4370    1.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3463    5.4848    0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1914    4.6694    0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293    2.2145    0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5303    3.9591    1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4554    3.9068   -1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623    3.1972   -1.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360    2.3697   -1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1632    5.3845   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7331    4.5076   -2.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895    2.1284   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9778    1.1996    0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0865   -3.3560    0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246   -0.2704   -0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.9413   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    0.2836    0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569   -3.3698   -1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1756   -0.6384   -2.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9395    0.9949   -2.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0799   -0.0600    0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6031   -3.7008   -1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0701   -2.0506   -0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  5  2  0  0  0  0
  2 18  1  0  0  0  0
  2 23  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4 16  2  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 41  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  2  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 26 47  1  0  0  0  0
 27 29  2  0  0  0  0
 27 50  1  0  0  0  0
 28 29  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-09, 1336👍, 0💬