Molecule FYI-1003061

A

Molecule Summary:

ID: FYI-1003061
Names:
InChIKey: IORHLKDMPWUEQZ-UHFFFAOYSA-N
SMILES: N#Cc3cc(c2cnc(N)c(c1ccc(O)c(C#N)c1)c2)ccc3O

Received at FYIcenter.com on: 2023-05-10

Molecule ID: FYI-1003061 Edit

Molecule Structure InChIKey: IORHLKDMPWUEQZ-UHFFFAOYSA-N

Molecule Structure SMILES String: N#Cc3cc(c2cnc(N)c(c1ccc(O)c(C#N)c1)c2)ccc3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003061
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
   10.9121    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    4.9000    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
    9.6995    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
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    4.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  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  1  0  0  0  0
  7  6  2  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
 11  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13  5  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15  3  1  0  0  0  0
 16 15  1  0  0  0  0
  8 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 17 18  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  3  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003061-3D
FYIcenter.com

 37 39  0  0  0  0  0  0  0  0999 V2000
    4.6830   -1.1858    3.9116 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7498   -0.8503    2.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679   -0.3801    1.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6901    0.7259    1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108    1.2569   -0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6129    2.4704   -0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7137    3.5149    0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4000    4.6624    0.3241 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0091    4.8284   -0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6765    6.0467   -0.9755 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9908    3.8641   -1.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5949    4.0748   -3.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7838    4.8055   -3.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2683    5.1313   -4.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6024    4.6747   -5.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0565    5.0147   -7.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4682    3.8757   -5.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7851    3.3509   -6.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1958    2.8944   -7.7207 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9673    3.5919   -4.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2916    2.6713   -1.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1034    0.6044   -1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951   -0.5083   -0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662   -0.9860    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439   -2.0434    0.6662 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2394    1.1757    2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2111    3.4787    1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4770    6.5731   -0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4032    6.5489   -1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3468    5.1583   -2.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1621    5.7455   -4.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7810    5.6593   -6.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0524    3.0054   -4.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812    1.8750   -2.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1501    0.9715   -2.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7675   -0.9763   -1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8542   -2.2824   -0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  2  0  0  0  0
  4  5  2  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  2  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  3  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  2  0  0  0  0
 22 35  1  0  0  0  0
 23 24  1  0  0  0  0
 23 36  1  0  0  0  0
 24 25  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-31, 1700👍, 0💬