Molecule FYI-1003013

A

Molecule Summary:

ID: FYI-1003013
Names:
InChIKey: FONNRCMNXIKQGJ-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c2c(F)c(F)c(SCc1cccc(C(=O)O)c1)c(F)c2NC3CCCCCCCCCCC3

Received at FYIcenter.com on: 2023-05-06

Molecule ID: FYI-1003013 Edit

Molecule Structure InChIKey: FONNRCMNXIKQGJ-UHFFFAOYSA-N

Molecule Structure SMILES String: NS(=O)(=O)c2c(F)c(F)c(SCc1cccc(C(=O)O)c1)c(F)c2NC3CCCCCCCCCCC3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003013
FYIcenter.com

 37 39  0  0  0  0  0  0  0  0999 V2000
    7.2616    2.7949    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616    4.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6821    4.1924    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6771    6.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8908    6.9158    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3809    5.7772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8923    7.6861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9366    8.1165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4357    7.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616    8.3848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    9.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6821    8.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4385    7.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2635    6.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9640    7.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7319    6.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6678    6.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    8.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513    9.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513   10.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616   11.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718   10.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2252    6.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1294    7.1200    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    4.1924    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206    4.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206    2.7949    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  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  2  0  0  0  0
 10  5  2  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
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  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
 23 12  1  0  0  0  0
 24 10  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 26  2  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  2  0  0  0  0
 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 34  2  0  0  0  0
 37 33  2  0  0  0  0
 37 29  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003013-3D
FYIcenter.com

 70 72  0  0  0  0  0  0  0  0999 V2000
    8.0893   -1.3579   -0.4414 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4988   -2.2264    0.8576 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0082   -3.5799    0.7242 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9271   -1.4300    1.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7586   -2.2287    0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3807   -3.0534   -0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2844   -3.8397   -1.1339 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0853   -3.0716   -1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264   -3.8968   -2.0734 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0963   -2.2278   -0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4053   -2.3588   -1.2300 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9143   -0.6322   -1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4196   -0.4384   -2.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310    0.3708   -1.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5912    0.7115   -2.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732    0.2719   -3.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7778   -0.5311   -4.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304   -0.9767   -5.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5739   -2.0843   -6.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306   -0.0371   -6.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -0.9026   -3.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4875   -1.4138    0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327   -0.6081    1.0151 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8113   -1.3885    1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820   -0.5730    2.2555 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8193   -0.6490    3.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0170   -0.8061    4.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8141   -1.7413    4.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5646   -1.1959    4.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1966    0.2886    4.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8594    1.2752    3.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8095    2.0394    2.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6518    3.2536    2.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9565    3.4654    1.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0535    2.3999    1.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3363    2.0139    3.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7978    0.5693    3.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9055   -1.8631   -0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3511   -0.4210   -0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897   -0.1723   -2.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731   -0.0885   -0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099    0.7677   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3503    1.3355   -2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6728    0.5261   -4.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5078    0.8567   -6.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1059   -1.5412   -4.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4897    0.3042    2.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3807   -1.5820    3.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7455    0.1608    5.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7184   -1.2342    5.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439   -1.9857    5.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1061   -2.7029    4.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7364   -1.8289    4.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112   -1.4346    2.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8192    0.7574    5.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217    0.1848    4.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2464    2.0563    3.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736    0.7194    2.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139    2.4719    1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3851    1.3828    1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8541    3.2621    3.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0489    4.1553    2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3912    4.4375    2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7093    3.5507    0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9809    2.7989    1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8177    1.5427    1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5159    2.2415    4.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1604    2.6678    3.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1787    0.5428    4.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6826    0.4500    2.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  2  0  0  0  0
 14 15  2  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  2  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 37  1  0  0  0  0
 26 48  1  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  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
 28 52  1  0  0  0  0
 29 30  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 31  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 31 32  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 32 33  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 33 34  1  0  0  0  0
 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
 34 35  1  0  0  0  0
 34 63  1  0  0  0  0
 34 64  1  0  0  0  0
 35 36  1  0  0  0  0
 35 65  1  0  0  0  0
 35 66  1  0  0  0  0
 36 37  1  0  0  0  0
 36 67  1  0  0  0  0
 36 68  1  0  0  0  0
 37 69  1  0  0  0  0
 37 70  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-31, 1022👍, 0💬