Molecule FYI-1011542

A

Molecule Summary:

ID: FYI-1011542
Names:
InChIKey: KLDKMDIYRYNBBA-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCc1ccccc1S(=O)(=O)O.OCCNCCO

Received at FYIcenter.com on: 2024-08-09

Molecule ID: FYI-1011542 Edit

Molecule Structure InChIKey: KLDKMDIYRYNBBA-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCCCCCCCCc1ccccc1S(=O)(=O)O.OCCNCCO

Download SDF Download SVG Structure in 2D SDF:

FYI-1011542
FYIcenter.com

 28 27  0  0  0  0  0  0  0  0999 V2000
    5.2839    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840    1.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8628    2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    3.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417    4.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5418    5.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0206    7.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208    8.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5996    9.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6997   10.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785   11.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786   13.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999   12.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788   15.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   15.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574   14.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362   14.5713    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8930   15.9501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3793   13.1925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5149   14.8144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0349    8.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7349    7.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0349    6.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7349    9.9096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0349   11.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7349   12.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0349   13.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  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  1  0  0  0  0
 12 11  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  2  0  0  0  0
 17 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  2  0  0  0  0
 21 18  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 22  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
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1011542-3D
FYIcenter.com

 67 66  0  0  0  0  0  0  0  0999 V2000
    3.4636    3.6762   -2.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8604    3.2303   -2.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791    2.1154   -1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139    0.7628   -1.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9132    0.1389   -3.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4039   -0.1482   -2.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9943   -0.7735   -4.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4891   -1.0706   -4.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8357   -2.0935   -2.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1517   -3.4568   -3.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5963   -4.1696   -4.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8378   -5.4466   -4.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6230   -5.3416   -5.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8877   -6.4753   -5.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3470   -7.7376   -5.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5294   -7.8660   -4.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695   -6.7261   -4.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -6.9596   -3.3075 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8695   -6.4440   -4.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5025   -6.5305   -1.9471 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0016   -8.5581   -3.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -1.7586   -0.7283 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051   -1.2856    0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1621   -2.3734    0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3957   -3.4717    1.5029 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571   -4.6006    1.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1895   -4.2301    3.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261   -3.6422    4.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5249    4.5947   -3.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444    3.8868   -1.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609    2.9183   -3.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3854    4.0949   -1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4232    2.9350   -3.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    2.4460   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9128    1.9773   -1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286    0.8436   -1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4869    0.0624   -0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277    0.7754   -3.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3919   -0.8095   -3.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5404   -0.8185   -2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9482    0.7759   -2.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8612   -0.0797   -5.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4461   -1.6838   -4.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0189   -0.1355   -3.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8798   -1.4107   -4.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5829   -1.6818   -1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9233   -2.2373   -2.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0621   -3.3402   -3.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003   -4.0732   -2.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6755   -4.3388   -4.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4467   -3.5190   -5.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2455   -4.3631   -5.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9580   -6.3702   -6.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7803   -8.6219   -5.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8570   -8.8618   -4.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7846   -8.7297   -3.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0655   -0.9797   -1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5060   -0.9768    1.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7720   -0.4052    0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8434   -1.9274    1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7470   -2.7547    0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7251   -3.7912    0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8243   -4.9889    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899   -5.4005    2.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9530   -3.5102    2.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6990   -5.1154    3.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886   -3.1872    3.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7  8  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8  9  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  9 10  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 11  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 12  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 13 52  1  0  0  0  0
 14 15  1  0  0  0  0
 14 53  1  0  0  0  0
 15 16  2  0  0  0  0
 15 54  1  0  0  0  0
 16 17  1  0  0  0  0
 16 55  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 56  1  0  0  0  0
 22 23  1  0  0  0  0
 22 57  1  0  0  0  0
 23 24  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 25  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 26  1  0  0  0  0
 25 62  1  0  0  0  0
 26 27  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 28  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 67  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-08-14, 1298👍, 0💬