Molecule FYI-1002321

A

Molecule Summary:

ID: FYI-1002321
Names:
InChIKey: RVIUMPLAOXSSGN-UHFFFAOYSA-N
SMILES: CC(C)CN(C)c1nc(N)c(C(=O)/N=C(N)\\N)nc1Cl

Received at FYIcenter.com on: 2023-02-27

Molecule ID: FYI-1002321 Edit

Molecule Structure InChIKey: RVIUMPLAOXSSGN-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)CN(C)c1nc(N)c(C(=O)/N=C(N)\N)nc1Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002321
FYIcenter.com

 20 20  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.2000    0.0000 Cl  0  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
    6.0621    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 14  5  1  0  0  0  0
 15 20  1  0  0  0  0
 16 20  1  0  0  0  0
 17  4  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 19  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002321-3D
FYIcenter.com

 38 38  0     0  0  0  0  0  0999 V2000
    1.0212   -1.4818   -2.3844 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4762    1.7554   -0.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357    0.4174   -0.6449 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218    1.4198    0.3326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9193   -0.2595   -1.2016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174    2.4028    1.2905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570   -0.5056   -0.5262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4872   -2.5320    0.3824 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4725   -1.0103    1.7456 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264   -0.6234    0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3361   -0.8064   -0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348   -0.1450    2.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1367   -1.8924    1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2422    0.5124   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142    1.5783   -1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4254   -0.3116   -1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6228    1.4716    0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.6468   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8815    0.6867   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8318   -1.3234    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0533    0.1512    0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8773   -1.1498   -1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433   -1.6117   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785    0.8407    1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522   -0.8455    2.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3546   -0.0600    2.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860   -2.7167    1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8744   -1.7249    1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6763   -2.2063    0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5508    2.2768   -0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021    2.1020   -1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4005    1.2824   -1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875    2.9921    1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103    2.1746    1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8184   -2.8946   -0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6546   -3.0955    1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936   -0.1512    1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6840   -1.6417    2.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 19  2  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  2  0  0  0  0
  4 17  1  0  0  0  0
  5 16  2  0  0  0  0
  5 18  1  0  0  0  0
  6 17  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  2  0  0  0  0
  8 20  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 20  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
$$$$

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2023-03-17, 2426👍, 0💬