Molecule FYI-1013303

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A

Molecule Summary:

ID: FYI-1013303
Names:
InChIKey: RSWMJITXNUSVQK-UHFFFAOYSA-N
SMILES: c3ccc(NC1SCCN1Cc2cccnc2)cc3

Received at FYIcenter.com on: 2024-12-05

Molecule ID: FYI-1013303 Edit

Molecule Structure InChIKey: RSWMJITXNUSVQK-UHFFFAOYSA-N

Molecule Structure SMILES String: c3ccc(NC1SCCN1Cc2cccnc2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013303
FYIcenter.com

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.6406    6.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    7.1373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    6.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    7.0067    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    5.0450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    4.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8188    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8592    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962    0.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4873    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    6.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    7.1373    0.0000 C   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  1  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
  7  3  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 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  1 19  1  0  0  0  0
  1 15  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013303-3D
FYIcenter.com

 36 38  0  0  1  0  0  0  0  0999 V2000
   -2.9982    4.4524    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4363    3.5279    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2528    2.1599    0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824    1.6883   -0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4804    0.3249   -0.6544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4885   -0.6025   -0.1627 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.4554   -1.9822   -1.3626 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729   -3.1849   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5390   -2.3800    1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3569   -1.1643    1.1848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6599   -1.3588    1.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5498   -1.7737    3.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8297   -1.0220    4.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7197   -1.4787    5.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3399   -2.6682    5.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0644   -3.4084    4.9882 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1537   -2.9448    3.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1799    2.6372   -1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3521    4.0065   -1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1475    5.5139    0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9151    3.8658    1.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702    1.4736    1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3456    0.1491   -1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4762   -0.1428   -0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886   -3.7036   -0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6614   -3.9187    0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4836   -2.0817    1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6227   -3.0231    1.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2745   -2.0759    1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2161   -0.4105    1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348   -0.1017    3.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1507   -0.9215    6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2739   -3.0742    6.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7333   -3.5716    3.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575    2.3148   -2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756    4.7250   -1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  2  0  0  0  0
  1 20  1  0  0  0  0
  2  3  2  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-12-18, 729👍, 0💬