Molecule FYI-1013301

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A

Molecule Summary:

ID: FYI-1013301
Names:
InChIKey: SZSIOFSVNXQNDI-BMRADRMJSA-N
SMILES: c3ccc(N=c1sccn1Cc2cccnc2)cc3

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

Molecule ID: FYI-1013301 Edit

Molecule Structure InChIKey: SZSIOFSVNXQNDI-BMRADRMJSA-N

Molecule Structure SMILES String: c3ccc(N=c1sccn1Cc2cccnc2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013301
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  2  0  0  0  0
  4  3  1  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
  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-1013301-3D
FYIcenter.com

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.9201    0.9180    0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4783   -0.2093   -0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030   -0.4710   -0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610    0.3744    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434    0.3926   -0.1968 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1722   -0.4873   -0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8207    0.2840   -0.4768 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6080   -1.2608   -0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7180   -2.2459   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3801   -1.8666   -0.2332 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3392   -2.8544   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -3.1453   -1.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8259   -2.1470   -2.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865   -2.4703   -4.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7316   -3.7891   -4.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0930   -4.7777   -3.6873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902   -4.4349   -2.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3801    1.4940    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862    1.7707    0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815    1.1408    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2013   -0.8724   -0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -1.3341   -1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6713   -1.3836   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9616   -3.3024   -0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6256   -3.7804    0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075   -2.5583    0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527   -1.1029   -2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992   -1.7049   -4.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5611   -4.0933   -5.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5926   -5.2602   -1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998    2.2025    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085    2.6691    1.3599 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  2  3  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  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 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
$$$$

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2024-12-18, 769👍, 0💬