Molecule FYI-1003020

A

Molecule Summary:

ID: FYI-1003020
Names:
InChIKey: MGIVQWSIQIQEMB-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c2c(F)c(F)c(SCc1ccc(C(=O)O)cc1)c(F)c2NCCCCCCCCO

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

Molecule ID: FYI-1003020 Edit

Molecule Structure InChIKey: MGIVQWSIQIQEMB-UHFFFAOYSA-N

Molecule Structure SMILES String: NS(=O)(=O)c2c(F)c(F)c(SCc1ccc(C(=O)O)cc1)c(F)c2NCCCCCCCCO

Download SDF Download SVG Structure in 2D SDF:

FYI-1003020
FYIcenter.com

 34 35  0  0  0  0  0  0  0  0999 V2000
   15.7616    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.1000    0.0000 C   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
   15.7616   11.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   12.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   14.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9368   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 F   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
   13.3368    7.0000    0.0000 S   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
   12.1244    4.9000    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
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    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
  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 10  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
 23  2  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 30  2  0  0  0  0
 33 29  1  0  0  0  0
 34 33  2  0  0  0  0
 34 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003020-3D
FYIcenter.com

 61 62  0  0  0  0  0  0  0  0999 V2000
    3.6502   -0.3927   -1.4991 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8308    0.0624   -0.0900 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3681    1.3673    0.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4395   -0.1101   -0.3711 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541   -1.1342    1.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0053   -2.4571    0.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683   -2.7832   -0.3106 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3144   -3.4738    1.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292   -4.7241    1.4261 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9555   -3.2089    2.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2633   -4.5755    4.0597 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319   -3.8455    5.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4713   -4.9092    6.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7719   -5.2240    7.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9931   -6.0805    8.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9095   -6.6292    8.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0476   -7.5474   10.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106   -7.5869   11.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1025   -8.3864   10.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6090   -6.3147    8.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3952   -5.5357    7.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3272   -1.8859    3.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9739   -1.6233    4.3145 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0434   -0.8106    2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969    0.4935    2.6173 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774    0.8293    3.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3462    2.3180    3.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.6314    5.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3272    4.1218    5.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0313    4.4386    6.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3004    5.9319    6.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    6.2612    8.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2707    7.7526    8.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9254    8.0431    9.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4700    0.3103   -2.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3418   -1.3138   -1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485   -3.3964    5.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9868   -3.0572    5.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6236   -4.7892    6.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0220   -6.2553    8.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7018   -8.3419    9.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442   -6.6571    9.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3742   -5.3992    7.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2700    1.2363    1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0364    0.2997    3.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4479    0.5383    4.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4019    2.8713    3.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9663    2.6404    3.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988    2.0762    5.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4363    2.3058    6.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3828    4.6763    5.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9484    4.4465    4.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9764    3.8849    6.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4116    4.1133    7.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3540    6.4832    6.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9196    6.2535    5.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9469    5.7083    8.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3917    5.9347    8.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3378    8.3238    8.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9157    8.0820    7.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3369    7.7577   10.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  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 37  1  0  0  0  0
 12 38  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 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  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 44  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 31  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 32  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 33  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
 33 34  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
 34 61  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-31, 657👍, 0💬