Molecule FYI-1004003

A

Molecule Summary:

ID: FYI-1004003
Names:
InChIKey: QPPPCJMJXBTAHT-UHFFFAOYSA-N
SMILES: Fc4c(F)c(F)c(CSc3nnc(c2ccc1nccnc1c2)o3)c(F)c4F

Received at FYIcenter.com on: 2023-08-08

Molecule ID: FYI-1004003 Edit

Molecule Structure InChIKey: QPPPCJMJXBTAHT-UHFFFAOYSA-N

Molecule Structure SMILES String: Fc4c(F)c(F)c(CSc3nnc(c2ccc1nccnc1c2)o3)c(F)c4F

Download SDF Download SVG Structure in 2D SDF:

FYI-1004003
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
    8.8967   12.1318    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967   10.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843   10.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719   10.7318    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    8.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    7.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    8.6318    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    7.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    8.5012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    7.4609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    6.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    6.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    4.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    1.4252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    3.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    7.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    6.5318    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    8.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3217    7.9318    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091   10.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3217   10.7318    0.0000 F   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  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 12  8  1  0  0  0  0
 13 11  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
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 16  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 13  1  0  0  0  0
 23  5  2  0  0  0  0
 24 23  1  0  0  0  0
 25 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  2  0  0  0  0
 27  2  1  0  0  0  0
 28 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004003-3D
FYIcenter.com

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2150    2.2240    2.0420 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1230    0.9003    1.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324    0.3824    1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7344    1.2076    0.4252 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353   -0.9960    0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9301   -1.4757    0.0353 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9193   -1.8845    1.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8214   -3.3745    1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -3.9080   -0.1488 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6932   -5.6382   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6450   -6.3020    0.3521 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237   -7.6507    0.1714 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1300   -7.7174   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9534   -8.8682   -0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2611   -8.7078   -1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0462   -9.8207   -1.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5603  -11.1111   -1.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3583  -12.1541   -1.6862 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267  -13.3839   -1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5342  -13.5690   -1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7201  -12.5336   -0.7722 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2340  -11.2955   -0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598  -10.1766   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6754   -6.4748   -0.5537 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151   -1.3360    2.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854   -2.1504    2.8876 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0160    0.0417    2.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9766    0.5347    3.2671 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2219   -3.6554    1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1309   -3.8943    2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6954   -7.7167   -1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0633   -9.6771   -1.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4744  -14.2203   -1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1149  -14.5611   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4444  -10.3447   -0.2488 H   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
  2 27  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  2  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  2  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 35  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-17, 1634👍, 0💬