Molecule FYI-1004801

A

Molecule Summary:

ID: FYI-1004801
Names:
InChIKey: YHYKUSGACIYRML-KRWDZBQOSA-N
SMILES: CN3C(N)=N[C@](C)(c2cc(NC(=O)c1ccc(F)cn1)ccc2F)CS3(=O)=O

Received at FYIcenter.com on: 2023-09-25

Molecule ID: FYI-1004801 Edit

Molecule Structure InChIKey: YHYKUSGACIYRML-KRWDZBQOSA-N

Molecule Structure SMILES String: CN3C(N)=N[C@](C)(c2cc(NC(=O)c1ccc(F)cn1)ccc2F)CS3(=O)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1004801
FYIcenter.com

 28 30  0  0  1  0  0  0  0  0999 V2000
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0368    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 F   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  2  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  2  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  1  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 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 22 21  2  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
 26 21  1  0  0  0  0
 27 24  1  0  0  0  0
 28 13  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004801-3D
FYIcenter.com

 45 47  0     1  0  0  0  0  0999 V2000
    3.7431   -0.9360   -1.3924 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989    2.9489    0.0750 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1932   -2.1726    0.2396 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9228   -1.4539   -2.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287   -0.2193   -2.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0122    2.3792   -0.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9992   -2.2055   -0.4993 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657   -1.0307    1.6179 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478   -3.2855    1.5175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332    0.6689    0.1553 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8053   -0.8797    0.3400 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250    0.2702    1.0339 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3040    0.0739   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0126    1.0819    0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675    1.0515    2.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412   -2.1128    0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412    0.5086    0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809    2.3895    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417   -3.4020   -1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3617    1.2426    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    3.1237   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933    2.5502   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466    1.2472   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0389    0.3665   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2904    0.8360   -0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3718   -0.0293   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8805   -1.6922    0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1714   -1.3193    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1798   -0.4376    0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6517    1.0151   -0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3209    1.9988    1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307    1.2698    2.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6630    0.4591    2.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5749   -0.5036    0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7557   -3.2059   -2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2915   -4.2401   -1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5949   -3.6697   -1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    4.1415   -0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2610   -4.1577    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450   -3.3162    2.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9954    3.1824   -0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747   -0.2891    0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4499    1.8417   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3690    0.3004   -0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6712   -2.6873    0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3 28  1  0  0  0  0
  6 23  2  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  2  0  0  0  0
  9 16  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 20  1  0  0  0  0
 10 23  1  0  0  0  0
 10 42  1  0  0  0  0
 11 24  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 20  2  0  0  0  0
 17 34  1  0  0  0  0
 18 21  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 43  1  0  0  0  0
 26 28  1  0  0  0  0
 26 44  1  0  0  0  0
 27 28  2  0  0  0  0
 27 45  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-12, 748👍, 0💬