Molecule FYI-1007307

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Molecule Summary:

ID: FYI-1007307
Names:
InChIKey: PKROOKHILFXCFZ-UHFFFAOYSA-N
SMILES: O=C4CN=C(NNC3c1ccccc1Oc2ccccc23)S4

Received at FYIcenter.com on: 2024-02-15

Molecule ID: FYI-1007307 Edit

Molecule Structure InChIKey: PKROOKHILFXCFZ-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C4CN=C(NNC3c1ccccc1Oc2ccccc23)S4

Download SDF Download SVG Structure in 2D SDF:

FYI-1007307
FYIcenter.com

 22 25  0  0  0  0  0  0  0  0999 V2000
   10.8828    5.2247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7905    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    6.2923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    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
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   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
    1.2124    2.8000    0.0000 O   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
    3.6373    2.8000    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
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   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
    8.5536    4.3306    0.0000 S   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  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  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  2  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  2  0  0  0  0
 14  9  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
 17  8  1  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
 21 16  1  0  0  0  0
 22  5  1  0  0  0  0
 22  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007307-3D
FYIcenter.com

 35 38  0  0  0  0  0  0  0  0999 V2000
    4.5825    2.2929    2.6260 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1949    1.5918    1.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4663    1.9668    1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7518    0.9615    0.0912 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9660   -0.0593    0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0072   -1.1856   -0.5840 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5550   -1.0353   -1.8932 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7358   -1.9214   -2.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3985   -3.3891   -1.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3314   -3.9762   -2.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397   -5.3330   -2.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8146   -6.1231   -1.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8820   -5.5559   -0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1722   -4.1961   -1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2462   -3.7408   -0.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6288   -2.4295   -0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7715   -2.0591    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2591   -0.7558    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6116    0.1766   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4776   -0.1955   -1.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9576   -1.5006   -1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7069   -0.0236    1.4056 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2856    1.9921    1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3530    2.9490    0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156   -1.8219   -0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8803   -0.0686   -2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0236   -1.8094   -3.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7228   -3.3690   -3.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2095   -5.7734   -3.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5942   -7.1812   -1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -6.1741   -0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2853   -2.7930    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434   -0.4709    0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9851    1.1956   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9948    0.5522   -2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
$$$$

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2024-03-07, 1023👍, 0💬