Molecule FYI-1002578

A

Molecule Summary:

ID: FYI-1002578
Names:
InChIKey: CBJXSIMXJKDGBS-UHFFFAOYSA-N
SMILES: Cc4cnc(NC(=O)c1ccccc1n3cnc2ccccc2c3=O)s4

Received at FYIcenter.com on: 2023-04-10

Molecule ID: FYI-1002578 Edit

Molecule Structure InChIKey: CBJXSIMXJKDGBS-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc4cnc(NC(=O)c1ccccc1n3cnc2ccccc2c3=O)s4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002578
FYIcenter.com

 26 29  0  0  0  0  0  0  0  0999 V2000
    6.9349   12.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655   10.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    9.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    8.5305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961   10.4923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 O   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
    1.2125    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
    1.2125    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
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    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
    2.4249    2.1000    0.0000 O   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
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 10  1  0  0  0  0
 16 15  1  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
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 19  1  0  0  0  0
 25 24  1  0  0  0  0
 25 16  1  0  0  0  0
 26 25  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002578-3D
FYIcenter.com

 40 43  0     0  0  0  0  0  0999 V2000
   -2.1585   -2.2554    1.4893 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8854    1.1924   -1.9244 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0893   -1.9748   -1.8680 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2430    1.0539    0.4012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2526    2.2243    1.8577 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505   -1.7517    0.2709 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936   -2.7419   -1.0066 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4452    0.2566    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146   -1.0373   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7062    2.1799   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5385    1.4049   -0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0422    2.5671    0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    0.7992    0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014    1.5068    1.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878   -1.7886   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5225    2.5326   -1.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734   -1.6346   -0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8222    0.0480    0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2086    3.3131    0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915   -1.2459    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6821    3.2752   -1.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0249    3.6658   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1584   -2.2640    0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4217   -2.9460    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9911   -3.1326   -0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7295   -3.2470    1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906    1.8082    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341    1.1983    2.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5785   -2.7991   -0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2739    2.2392   -2.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7598    0.4709    1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897    3.6234    1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7050   -1.8308    0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177    3.5496   -2.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280    4.2443    0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394   -1.4372    1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5869   -3.5525   -1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6218   -3.9637    1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1968   -2.3379    1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4166   -3.6831    0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 11  2  0  0  0  0
  3 17  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  2  0  0  0  0
  6 17  1  0  0  0  0
  6 23  1  0  0  0  0
  6 36  1  0  0  0  0
  7 23  2  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 15  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 12 19  2  0  0  0  0
 13 18  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 20  1  0  0  0  0
 15 29  1  0  0  0  0
 16 21  1  0  0  0  0
 16 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 22  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  2  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 37  1  0  0  0  0
 26 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
M  END
$$$$

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2023-04-25, 2518👍, 0💬