Molecule FYI-1007359

A

Molecule Summary:

ID: FYI-1007359
Names:
InChIKey: XUFPXTAALFAYLQ-UHFFFAOYSA-N
SMILES: CCOC(=O)Oc1cc(CCNC(=O)C(CCSC)NC(C)=O)ccc1OC(=O)OCCc2ccccc2

Received at FYIcenter.com on: 2024-02-17

Molecule ID: FYI-1007359 Edit

Molecule Structure InChIKey: XUFPXTAALFAYLQ-UHFFFAOYSA-N

Molecule Structure SMILES String: CCOC(=O)Oc1cc(CCNC(=O)C(CCSC)NC(C)=O)ccc1OC(=O)OCCc2ccccc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1007359
FYIcenter.com

 38 39  0  0  0  0  0  0  0  0999 V2000
   20.6114    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8239    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8239    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   11.9000    0.0000 C   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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  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  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  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  2  0  0  0  0
 24 22  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 24  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 30  1  0  0  0  0
 33 14  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
 36 34  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007359-3D
FYIcenter.com

 72 73  0  0  1  0  0  0  0  0999 V2000
    2.3662    0.5509   -1.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021    1.1082    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1336    0.1719    1.2874 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4597    0.4018    1.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1100    1.2091    0.8396 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9155   -0.3957    2.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -0.3637    2.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446    0.6574    2.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5022    0.6264    2.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4073    1.6889    2.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8437    1.2043    2.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6948    2.2421    1.5553 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3616    3.1083    2.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2989    3.0298    3.6207 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2707    4.1272    1.6714 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3665    5.3931    2.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1882    6.4804    1.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2785    7.9449    2.9307 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3332    8.9740    1.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5897    3.5412    1.4632 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8886    2.7757    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3042    2.2577    0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0761    2.5390   -0.5273 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9416   -0.3652    3.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0594   -1.3446    4.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7306   -1.3839    3.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8408   -2.3746    4.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4040   -3.6047    4.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3957   -4.1089    4.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8019   -4.0708    5.7659 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7288   -4.5335    6.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0289   -3.3363    7.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0497   -3.5820    8.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4129   -3.3917    8.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3589   -3.5395    9.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9512   -3.8861   10.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6000   -4.0983   11.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6523   -3.9508   10.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737    1.2326   -1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775   -0.4278   -0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3444    0.4215   -1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118    1.3100    0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0268    2.0726    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8166    1.5089    2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3982    2.5614    3.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9873    2.0200    1.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8311    0.3770    1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3013    0.8446    3.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9820    2.1991    0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8212    4.3708    0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8126    5.1431    3.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3513    5.7619    2.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7290    6.7637    0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2075    6.1307    1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4413    9.9605    2.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8835    9.0941    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3242    8.5233    1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2197    3.5148    2.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9161    2.7026    1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7644    2.5114   -0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2955    1.1732    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9696   -0.4021    4.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4543   -2.0826    4.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6462   -4.9490    6.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2511   -5.3403    7.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0916   -2.9809    8.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3655   -2.4895    7.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7471   -3.1024    7.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4120   -3.3712    9.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6861   -3.9853   11.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2830   -4.3666   12.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6003   -4.1020   10.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  2  3  1  0  0  0  0
  2 42  1  0  0  0  0
  2 43  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  2  0  0  0  0
  8  9  2  0  0  0  0
  8 44  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 12  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 12 13  1  0  0  0  0
 12 49  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 50  1  0  0  0  0
 16 17  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 18  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 19  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 21  1  0  0  0  0
 20 58  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 24 25  2  0  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 63  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 32 33  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 33 34  1  0  0  0  0
 33 38  2  0  0  0  0
 34 35  2  0  0  0  0
 34 68  1  0  0  0  0
 35 36  1  0  0  0  0
 35 69  1  0  0  0  0
 36 37  2  0  0  0  0
 36 70  1  0  0  0  0
 37 38  1  0  0  0  0
 37 71  1  0  0  0  0
 38 72  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-02-28, 1519👍, 0💬