Molecule FYI-1003000

A

Molecule Summary:

ID: FYI-1003000
Names:
InChIKey: RSJULUKCNURERX-UHFFFAOYSA-N
SMILES: N#Cc3cc(c2cc(c1nc(O)c[nH]1)cnc2N)ccc3O

Received at FYIcenter.com on: 2023-05-04

Molecule ID: FYI-1003000 Edit

Molecule Structure InChIKey: RSJULUKCNURERX-UHFFFAOYSA-N

Molecule Structure SMILES String: N#Cc3cc(c2cc(c1nc(O)c[nH]1)cnc2N)ccc3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003000
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    8.2779    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0654    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0654    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0654    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    5.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  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  2  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
 13  9  1  0  0  0  0
 14  8  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16  6  1  0  0  0  0
 17 16  1  0  0  0  0
 18  5  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20  3  1  0  0  0  0
 21 20  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003000-3D
FYIcenter.com

 33 35  0  0  0  0  0  0  0  0999 V2000
    6.5461   -3.4923   -1.3929 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594   -2.5382   -0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7115   -1.3240   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3521   -0.1166   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9303    1.1225   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6180    2.4028   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7129    3.4326    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3805    4.6341    0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4887    5.6700    1.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6517    5.8631    2.3559 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1576    6.9192    3.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5953    7.4413    4.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3198    7.3833    2.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5265    6.5775    1.4184 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9299    4.7750   -0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8752    3.8306   -1.9034 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2290    2.6792   -1.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2545    1.7744   -2.6812 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370    1.0880    0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173   -0.1137    1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6579   -1.3147    0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0628   -2.4894    1.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2106   -0.1637   -1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2871    3.2968    1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7867    6.9264    4.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9937    8.1793    2.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3192    6.6172    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4409    5.6800   -1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7214    2.2399   -3.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3239    1.4618   -2.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4447    2.0084    1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931   -0.0855    1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457   -2.3311    1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  2  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  2  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
$$$$

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2023-05-31, 3209👍, 0💬