Molecule FYI-1005289

A

Molecule Summary:

ID: FYI-1005289
Names:
InChIKey: VRORMPYYFKPBKK-IAFLDTSXSA-N
SMILES: CS(=O)(=O)c3ccc(Oc2cc(C#N)c1CNC(F)c1c2)c4c3[C@H](O)[C@H](F)C4F

Received at FYIcenter.com on: 2023-10-21

Molecule ID: FYI-1005289 Edit

Molecule Structure InChIKey: VRORMPYYFKPBKK-IAFLDTSXSA-N

Molecule Structure SMILES String: CS(=O)(=O)c3ccc(Oc2cc(C#N)c1CNC(F)c1c2)c4c3[C@H](O)[C@H](F)C4F

Download SDF Download SVG Structure in 2D SDF:

FYI-1005289
FYIcenter.com

 29 32  0  0  1  0  0  0  0  0999 V2000
    3.6788    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3788    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    2.7825    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7712    1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8094    2.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7079    0.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.7282    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    1.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2595    9.6738    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8902    9.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208   11.2439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    3.9406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284   11.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    7.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    9.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    9.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  5  1  0  0  0  0
  4  2  1  0  0  0  0
  5  7  1  0  0  0  0
  4  6  1  6  0  0  0
  5  2  1  0  0  0  0
  8  4  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 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  2  0  0  0  0
 13 14  1  0  0  0  0
 16 10  2  0  0  0  0
 17  9  1  0  0  0  0
 14 25  1  0  0  0  0
 19 17  2  0  0  0  0
 14 15  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  3  0  0  0  0
 20 27  2  0  0  0  0
 20 23  1  0  0  0  0
 15 18  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005289-3D
FYIcenter.com

 44 47  0  0  1  0  0  0  0  0999 V2000
    4.3623   -0.0092    1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895   -0.0389    0.0167 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9284   -0.9344    0.6231 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133    1.3401   -0.2541 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282   -0.7440   -1.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986    0.1345   -2.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894   -0.3469   -3.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1816   -1.7056   -4.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317   -2.2746   -5.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4404   -1.5481   -6.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147   -0.6205   -6.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973    0.1104   -7.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700    1.0837   -8.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498    1.8752   -8.3190 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4036   -0.1221   -8.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6565    0.5232  -10.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8299   -0.1596  -10.7312 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3442   -1.1110   -9.7345 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4287   -2.3287  -10.3218 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903   -1.0733   -8.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4141   -1.8109   -7.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166   -2.5679   -3.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373   -2.1036   -1.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8288   -3.2378   -0.9821 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6014   -3.3277    0.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9821   -4.4932   -1.8770 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8852   -5.3484   -1.3190 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4731   -4.0363   -3.2571 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5798   -4.7361   -3.6204 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    0.4416    1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1269    0.5929    0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7114   -1.0310    1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9563    1.2065   -2.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445    0.3711   -4.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6437   -0.4433   -5.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    1.5897  -10.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8005    0.4029  -10.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5588    0.5178  -10.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3448   -0.8150   -9.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1859   -2.5574   -7.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7726   -3.0894   -0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4770   -3.6810   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0269   -5.0241   -1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6997   -4.1963   -4.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  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 23  2  0  0  0  0
  6  7  2  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  2  0  0  0  0
 11 12  2  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  3  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 20 21  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 41  1  1  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 43  1  6  0  0  0
 28 29  1  0  0  0  0
 28 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-02, 464👍, 0💬