Molecule FYI-1002324

A

Molecule Summary:

ID: FYI-1002324
Names:
InChIKey: YVELSDDXFCIBLA-UHFFFAOYSA-N
SMILES: N/C(=N\\C(=O)c1nc(Cl)c(N)nc1N)NCc2ccc(Cl)cc2Cl

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

Molecule ID: FYI-1002324 Edit

Molecule Structure InChIKey: YVELSDDXFCIBLA-UHFFFAOYSA-N

Molecule Structure SMILES String: N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCc2ccc(Cl)cc2Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002324
FYIcenter.com

 24 25  0  0  0  0  0  0  0  0999 V2000
   14.5492    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    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 19  1  0  0  0  0
 10 12  1  0  0  0  0
 11  5  1  0  0  0  0
 12 24  1  0  0  0  0
 12 13  2  0  0  0  0
 14  4  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002324-3D
FYIcenter.com

 36 37  0     0  0  0  0  0  0999 V2000
   -3.5955   -1.5149   -2.2336 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.9468    2.3454   -0.5491 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8030   -1.8740   -0.8812 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5866    0.9642   -0.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2549   -1.0018    0.4954 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507   -1.2299    0.5492 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5652   -0.7204   -0.3160 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6798    1.8140    0.1323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2402   -3.0841    1.1010 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5119    2.6577    0.6144 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8288    0.9388   -0.3564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6706   -0.6129    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768   -1.5870    0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1839   -0.5195   -0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1602    0.1989    1.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8393    0.3456    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2335   -1.7649    0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1989    0.3970   -1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750    1.1152    1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852    0.0710    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6946    1.2143   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3571    1.5848    0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354    0.7536   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8879   -0.4912   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7025   -1.8947    1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6922   -2.5076    0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7631    0.1349    2.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6053    0.4756   -2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5511    1.7463    1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8211   -1.8683    0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0989   -3.5972    1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268   -3.5908    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9595    3.5524    0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5608    2.6681    0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4378    0.1439   -0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1940    1.8660   -0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 24  1  0  0  0  0
  4 20  2  0  0  0  0
  5 13  1  0  0  0  0
  5 17  2  0  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  6 30  1  0  0  0  0
  7 16  1  0  0  0  0
  7 24  2  0  0  0  0
  8 22  1  0  0  0  0
  8 23  2  0  0  0  0
  9 17  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 22  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 23  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 20  1  0  0  0  0
 16 22  2  0  0  0  0
 18 21  2  0  0  0  0
 18 28  1  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
$$$$

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2023-04-04, 1469👍, 0💬