Molecule FYI-1014892

A

Molecule Summary:

ID: FYI-1014892
Names:
InChIKey: VGLHJIOZKVFQSR-UHFFFAOYSA-N
SMILES: COc4ccc(NC(=O)c2cn(c1ccccc1)nc2c3ccc(Br)cc3)cc4

Received at FYIcenter.com on: 2025-06-05

Molecule ID: FYI-1014892 Edit

Molecule Structure InChIKey: VGLHJIOZKVFQSR-UHFFFAOYSA-N

Molecule Structure SMILES String: COc4ccc(NC(=O)c2cn(c1ccccc1)nc2c3ccc(Br)cc3)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1014892
FYIcenter.com

 29 32  0  0  0  0  0  0  0  0999 V2000
   14.8798    7.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6674    7.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4548    7.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2424    7.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300    7.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300    5.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2424    5.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4548    5.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    5.1394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6051    5.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6051    7.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3927    5.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1138    5.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769    4.6684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8769    3.4560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464    3.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2867    2.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0360    0.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3676    0.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6586    2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6183    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4080    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    4.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    6.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    6.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    3.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    3.6821    0.0000 C   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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  6  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  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 12  1  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 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 17  1  0  0  0  0
 23 20  1  0  0  0  0
 24 14  1  0  0  0  0
 25 24  2  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
 29 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014892-3D
FYIcenter.com

 47 50  0     0  0  0  0  0  0999 V2000
   -1.2772    6.9010    0.0066 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3440    1.2625   -0.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2017   -1.4214    0.0259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5043   -1.1182   -0.0025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8236    0.1872    0.0047 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694   -1.0397   -0.0464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5605   -0.1220   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6319    0.7956   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615   -1.3571   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5493    2.2292   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5027   -2.0898    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8524    0.1130   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5222    2.9287   -1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4952    2.9222    1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0837   -1.1368   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1525   -3.4347   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8376   -1.7036    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407    4.3212   -1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139    4.3147    1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1518   -4.4078    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8369   -2.6767    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8397    0.0214    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740   -2.3882   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3867    5.0143    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4939   -4.0288    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2311   -0.0748    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0655   -2.4844   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8441   -1.3277    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9367   -0.1992    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347   -2.3483   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5629    2.4035   -2.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146    2.3916    2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   -1.9461   -0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1309   -3.7963   -0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1479   -0.6623    0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203    4.8512   -2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724    4.8396    2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8860   -5.4609    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8823   -2.3824    0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477    1.0264    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771   -3.2955   -0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2720   -4.7865    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7766    0.8626    0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5372   -3.4632   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7365    0.3619    0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7652    0.4022   -0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9997   -0.4615    0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 12  2  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  2  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 31  1  0  0  0  0
 14 19  2  0  0  0  0
 14 32  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 20  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  2  0  0  0  0
 17 35  1  0  0  0  0
 18 24  2  0  0  0  0
 18 36  1  0  0  0  0
 19 24  1  0  0  0  0
 19 37  1  0  0  0  0
 20 25  2  0  0  0  0
 20 38  1  0  0  0  0
 21 25  1  0  0  0  0
 21 39  1  0  0  0  0
 22 26  1  0  0  0  0
 22 40  1  0  0  0  0
 23 27  2  0  0  0  0
 23 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 28  2  0  0  0  0
 26 43  1  0  0  0  0
 27 28  1  0  0  0  0
 27 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-06-21, 169👍, 0💬