Molecule FYI-1001111

Home > Molecule

A

Molecule Summary:

ID: FYI-1001111
SMILES: CC1(C2=C(C=C(S2)C3=NC(=NC=C3)NC4=CC=NN4C)C(=O)N1CCN5CCOCC5)C

Received at FYIcenter.com on: 2022-01-07

Molecule ID: FYI-1001111 Edit

Molecule Structure SMILES String: CC1(C2=C(C=C(S2)C3=NC(=NC=C3)NC4=CC=NN4C)C(=O)N1CCN5CCOCC5)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1001111
FYIcenter.com

 32 36  0  0  0  0  0  0  0  0999 V2000
    6.9085    0.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5147    5.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7937    4.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6474    3.5621    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0061    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2185    4.9544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4310    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4310    7.0544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2185    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0061    7.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6434    4.9544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8559    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1348    5.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0716    6.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3716    7.3378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0021    7.0467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9618    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1681    5.1291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    1.1902    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
  7  3  1  0  0  0  0
  8  6  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
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13  8  1  0  0  0  0
 14 10  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
 19 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21  4  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 23  2  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 31 26  1  0  0  0  0
 32  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001111-3D
FYIcenter.com

 59 63  0  0  0  0  0  0  0  0999 V2000
    1.0302    0.0504    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5585    0.0707   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1038    1.2391    0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9001    0.8869    1.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3668    1.9960    2.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073    3.1850    1.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013    2.8866    0.5772 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1422    4.5659    2.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2497    4.7254    3.7462 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4515    5.9741    4.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5338    7.0369    3.3711 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4279    6.8376    2.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421    5.6029    1.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5253    6.1533    5.5785 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7857    7.3293    6.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3534    8.5030    5.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3169    9.3838    6.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7914    8.8231    7.9361 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4892    7.5727    7.5340 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8663    6.6705    8.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -0.5432    1.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7267   -1.1624    2.5987 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1835   -1.0268    0.7996 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1955   -2.4255    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4615   -3.4653    1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356   -4.8899    1.0983 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5839   -5.7479    2.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0665   -5.8709    2.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8751   -6.3205    1.6086 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7467   -5.4334    0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798   -5.3162    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0350    0.0826   -1.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940    0.0080    1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6050   -0.8113   -0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951    0.9553   -0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.9433    3.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    7.7289    1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1766    5.4741    0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2570    5.2967    6.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7391    8.7007    4.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6541   10.4111    6.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501    7.1747    9.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5088    5.7946    8.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8838    6.3840    8.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9645   -2.4982   -0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2226   -2.6336   -0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365   -3.2613    2.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4563   -3.2965    1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2134   -6.7525    2.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9905   -5.4011    3.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1655   -6.6088    3.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4690   -4.9248    3.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3474   -5.8495   -0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1743   -4.4580    0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9520   -6.3092   -0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2061   -4.6703   -0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7047    0.9891   -1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428   -0.7759   -2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1296    0.0475   -1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  2  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 29  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-04-13, 772👍, 0💬