Molecule FYI-1002521

A

Molecule Summary:

ID: FYI-1002521
Names:
InChIKey: DOYPPVCQHGJUBC-UHFFFAOYSA-N
SMILES: O=c3c1ccccc1c(=O)c4oc(c2cccnc2)nc34

Received at FYIcenter.com on: 2023-04-06

Molecule ID: FYI-1002521 Edit

Molecule Structure InChIKey: DOYPPVCQHGJUBC-UHFFFAOYSA-N

Molecule Structure SMILES String: O=c3c1ccccc1c(=O)c4oc(c2cccnc2)nc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1002521
FYIcenter.com

 21 24  0  0  0  0  0  0  0  0999 V2000
    7.9531    2.0586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7838    4.1923    0.0000 O   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 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 N   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
    4.9164    2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    6.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3531    6.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3531    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    6.9083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  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
 12  7  1  0  0  0  0
 13  6  2  0  0  0  0
 13  3  1  0  0  0  0
 14  4  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
 20 19  2  0  0  0  0
 20 15  1  0  0  0  0
 20  2  1  0  0  0  0
 21 14  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002521-3D
FYIcenter.com

 29 32  0     0  0  0  0  0  0999 V2000
   -0.9926   -0.9715    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3453   -2.6742    0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296    2.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9326    1.3044    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0558   -1.3391   -0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405   -0.7428    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8120    0.6731   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3038   -0.5671    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3372    0.8010    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201   -1.4533    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5777    1.5279    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748    0.2144    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9161   -1.5002   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.3025   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1067    0.0911    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1550   -0.8581   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2271    0.5353   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9233    1.2165    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7168   -1.1528   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3056    1.0656   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8174   -0.2221   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8891   -2.5863   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481    2.3856   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0685   -1.4462   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1966    1.0258   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5038    2.2194    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1534   -2.0812   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9618    1.9284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8887   -0.3938   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  2  0  0  0  0
  5 19  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
M  END
$$$$

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2023-04-13, 852👍, 0💬