Molecule FYI-1008877

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A

Molecule Summary:

ID: FYI-1008877
Names:
InChIKey: HPESIEMQOWLZRA-UHFFFAOYSA-N
SMILES: Cc1cc(C)nc(NC(N)=O)n1

Received at FYIcenter.com on: 2024-04-28

Molecule ID: FYI-1008877 Edit

Molecule Structure InChIKey: HPESIEMQOWLZRA-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc1cc(C)nc(NC(N)=O)n1

Download SDF Download SVG Structure in 2D SDF:

FYI-1008877
FYIcenter.com

 12 12  0  0  0  0  0  0  0  0999 V2000
    7.2747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    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
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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
    2.4249    0.0000    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
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   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  1  0  0  0  0
  6  4  2  0  0  0  0
  7  6  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  9  2  0  0  0  0
 12  7  2  0  0  0  0
 12  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008877-3D
FYIcenter.com

 22 22  0     0  0  0  0  0  0999 V2000
    2.7775    1.1265   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0093    0.9080    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7528   -1.3781    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300   -0.8695    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331   -0.9002   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819    1.2995    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206   -0.9165    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484    0.4240    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987   -0.4253    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5364    2.7694   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1074   -1.9384   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989   -0.0994   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3760    0.7666   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1043    3.0588    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965    3.3313    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0996    3.0572   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940   -2.9524    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7355   -1.8286    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304   -1.8299   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6426   -1.8795    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624   -0.4930   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7716   -1.9127   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  6  2  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
$$$$

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2024-06-03, 1318👍, 0💬