Molecule FYI-1004433

A

Molecule Summary:

ID: FYI-1004433
Names:
InChIKey: MXWJVTOOROXGIU-SGEUAGPISA-N
SMILES: [2H]C([2H])([2H])C([2H])([2H])Nc1nc(Cl)nc(NC(C)C)n1

Received at FYIcenter.com on: 2023-09-05

Molecule ID: FYI-1004433 Edit

Molecule Structure InChIKey: MXWJVTOOROXGIU-SGEUAGPISA-N

Molecule Structure SMILES String: [2H]C([2H])([2H])C([2H])([2H])Nc1nc(Cl)nc(NC(C)C)n1

Download SDF Download SVG Structure in 2D SDF:

FYI-1004433
FYIcenter.com

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.7871    5.4124    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.9000    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    9.1871    2.9876    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5747    2.2876    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    7.9747    2.2876    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    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
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    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  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  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
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004433-3D
FYIcenter.com

 28 28  0     0  0  0  0  0  0999 V2000
   -1.4432    3.8174   -0.1095 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    0.4360    0.1045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2845   -1.0561    0.0374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0509   -0.3409    0.0722 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    2.0096    0.0047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8477    1.2463   -0.0295 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075   -0.9027    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -0.8420    0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796   -1.5278   -1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059    0.7093    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998   -2.4316    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3487    0.0009    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1305   -3.3176    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017    2.1993   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1179   -1.5224    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916    1.2281    0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571   -1.8451    0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795   -0.2398    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1347   -0.3907    1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587   -1.6197   -1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168   -2.5318   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478   -0.9258   -1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859   -2.6931   -0.7752 H   1  0  0  0  0  0  0  0  0  0  0  0
   -1.3076   -2.6266    0.9960 H   1  0  0  0  0  0  0  0  0  0  0  0
   -3.2629   -0.7938    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7593   -3.0989    0.9842 H   1  0  0  0  0  0  0  0  0  0  0  0
   -3.7387   -3.1673   -0.7840 H   1  0  0  0  0  0  0  0  0  0  0  0
   -2.8415   -4.3722    0.1586 H   1  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 25  1  0  0  0  0
  4 10  2  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  2  0  0  0  0
  6 12  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-16, 1550👍, 0💬