Molecule FYI-1005322

A

Molecule Summary:

ID: FYI-1005322
Names:
InChIKey: MAIVGUWTIMGDRI-UHFFFAOYSA-N
SMILES: c1ccc3c(c1)c2ccccc2n3Cc5cn(Cc4cccnc4)nn5

Received at FYIcenter.com on: 2023-10-24

Molecule ID: FYI-1005322 Edit

Molecule Structure InChIKey: MAIVGUWTIMGDRI-UHFFFAOYSA-N

Molecule Structure SMILES String: c1ccc3c(c1)c2ccccc2n3Cc5cn(Cc4cccnc4)nn5

Download SDF Download SVG Structure in 2D SDF:

FYI-1005322
FYIcenter.com

 26 30  0  0  0  0  0  0  0  0999 V2000
    7.9700    6.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9700    8.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7575    8.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5451    8.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5451    6.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7575    6.1111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3326    8.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202    8.2111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413    8.7805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045    7.7401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6045    6.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9739    6.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351    5.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580    4.1161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    2.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5580    1.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906    2.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580    4.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1948    5.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5642    4.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9968    3.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0600    2.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  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
 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
 20 15  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 14  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
 26 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005322-3D
FYIcenter.com

 43 47  0     0  0  0  0  0  0999 V2000
   -1.9763    0.3354    0.9318 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123    1.4213    1.0199 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1111    0.5892    2.6699 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3371    0.7950    2.2013 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2980   -0.5727   -2.5687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0224   -1.0301    0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6977    0.9637   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8017   -1.2922   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2283   -0.0318   -0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2653    1.0197    1.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235    1.0969    1.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370   -2.0431    1.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9176    2.3275   -0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0076   -2.6352   -0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0191    0.3537   -1.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6556   -3.3653    1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041    2.6843   -1.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9067    1.6335    0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4291   -3.6592    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2477    1.7137   -2.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769    1.7820    0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9889    0.6184   -0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7811   -0.3143    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7793    0.4456   -1.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3318   -1.3764   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0628   -1.4595   -1.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4754    0.4863    2.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6720    2.0273    2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8331   -1.8264    2.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4972    3.0962    0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081   -2.8804   -1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4499   -0.3915   -2.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5924    2.1218   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2149   -4.1753    1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925    3.7353   -1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859   -4.6948   -0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8561    2.0140   -3.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1098    2.2226    0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890    2.5767   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9808   -0.2226    1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687    1.1387   -2.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9532   -2.1148   -0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4692   -2.2685   -2.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  5 24  1  0  0  0  0
  5 26  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 18  2  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 19  1  0  0  0  0
 14 31  1  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  2  0  0  0  0
 16 34  1  0  0  0  0
 17 20  2  0  0  0  0
 17 35  1  0  0  0  0
 18 33  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-02, 726👍, 0💬