Molecule FYI-1008490

A

Molecule Summary:

ID: FYI-1008490
Names:
InChIKey: OIMPDQTXURIJRK-JAIQZWGSSA-N
SMILES: Cc4ccc(/C=N\\Nc3nc(c2nc1ccccc1n2C)cs3)cc4

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

Molecule ID: FYI-1008490 Edit

Molecule Structure InChIKey: OIMPDQTXURIJRK-JAIQZWGSSA-N

Molecule Structure SMILES String: Cc4ccc(/C=N\Nc3nc(c2nc1ccccc1n2C)cs3)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1008490
FYIcenter.com

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.8426    3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2349    3.2557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1716    2.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0253    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4369    0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5832    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4506    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3043    4.1770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9349    4.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    5.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    6.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286    7.9998    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.1304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.4305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960    6.0382    0.0000 N   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  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  2  1  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  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 23  2  0  0  0  0
 24 18  1  0  0  0  0
 25 14  2  0  0  0  0
 25 11  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008490-3D
FYIcenter.com

 42 45  0     0  0  0  0  0  0999 V2000
   -0.8187   -2.1943    0.4655 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008    0.6688    0.3452 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7016   -1.4202   -0.3001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    0.0446   -0.0719 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059    0.1239   -0.0747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0786    1.4551   -0.3910 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6569    0.5984    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750   -0.5610    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8821   -0.7152   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6748    1.5422    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3394   -0.9019    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651    1.8396    0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1945   -1.1295   -0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9750    1.1128    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2324   -0.1988   -0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960   -2.1720    0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8196   -0.5241    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4705    1.0975   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7329   -0.4869    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0437    0.4222   -1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0284    0.9806    0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1750   -0.3700   -1.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1597    0.1883    1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2754    1.9341   -0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9424   -1.3344    0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4839    2.5624    0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205    2.2333   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507    2.5994    1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800    1.5579    1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4047   -2.1463   -0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8004    1.8141    0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2536   -0.5029   -0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4693   -3.0644    0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8511   -0.4199    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6162    0.5060   -2.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5890    1.5021    1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6112   -0.8928   -2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5839    0.1035    2.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309    2.9953   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6454   -2.3609    0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -1.3488   -0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5583   -0.9493    1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 34  1  0  0  0  0
  6 24  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 16  2  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 24  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 25  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
$$$$

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2024-06-03, 1197👍, 0💬