Molecule FYI-1002416

A

Molecule Summary:

ID: FYI-1002416
Names:
InChIKey: PVIMTNAWPMEBAK-LSHDLFTRSA-N
SMILES: COc4cccc(n3ncc2c(N/N=C/c1ccncc1)ncnc23)c4

Received at FYIcenter.com on: 2023-03-16

Molecule ID: FYI-1002416 Edit

Molecule Structure InChIKey: PVIMTNAWPMEBAK-LSHDLFTRSA-N

Molecule Structure SMILES String: COc4cccc(n3ncc2c(N/N=C/c1ccncc1)ncnc23)c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002416
FYIcenter.com

 26 29  0  0  0  0  0  0  0  0999 V2000
   13.4072    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3439    1.0405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9113    2.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8480    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4155    4.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0461    5.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1092    3.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5420    2.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    4.2855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1705    5.5646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    5.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.9488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    1.9488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    3.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.0488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    3.3488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9488    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  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  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  9  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  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
 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-1002416-3D
FYIcenter.com

 41 44  0     0  0  0  0  0  0999 V2000
   -7.0618    1.3156    0.6897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4470    0.4053   -0.2313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1455    1.7009   -0.4366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3412   -1.7145    0.1509 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0859   -1.4730    0.1820 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1719    0.6341   -0.1341 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3830    0.0622   -0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4152   -0.3456    0.2209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3519   -0.3900   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539    0.4455   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7785   -0.0072   -0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086    1.7191   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0010   -0.1394   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7604    0.8731    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1072   -1.2934   -0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0926    0.4603    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4391   -1.7061   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4319   -0.8292   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -2.1678    0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7697    0.4655    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3653    0.8963   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4027    0.8282    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7782    1.4001   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543   -0.8654    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0817    0.9448   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3901   -1.2193    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2996    2.6621   -0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5196    1.8795    0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3853   -1.9953   -1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7047   -2.7060   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4460   -1.2138   -0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0304   -3.2327    0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765    1.6294   -0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    1.9738   -0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5238   -0.0132    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7451    0.5872   -0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0403    1.6384    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5771    2.4497   -0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2888   -1.6259    0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9191    1.6291   -0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6798   -2.2491    0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  2  0  0  0  0
  4  9  2  0  0  0  0
  4 19  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 33  1  0  0  0  0
  7 21  2  0  0  0  0
  8 25  2  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  1  0  0  0  0
 23 38  1  0  0  0  0
 24 26  2  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-05, 463👍, 0💬