Molecule FYI-1003994

A

Molecule Summary:

ID: FYI-1003994
Names:
InChIKey: NLBIRCKDTKHSCP-UHFFFAOYSA-N
SMILES: Cc4ccc3cc(c2nnc(SCC1CCOCC1)o2)ccc3n4

Received at FYIcenter.com on: 2023-08-08

Molecule ID: FYI-1003994 Edit

Molecule Structure InChIKey: NLBIRCKDTKHSCP-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc4ccc3cc(c2nnc(SCC1CCOCC1)o2)ccc3n4

Download SDF Download SVG Structure in 2D SDF:

FYI-1003994
FYIcenter.com

 24 27  0  0  0  0  0  0  0  0999 V2000
   15.8091    1.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4168    1.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8472    2.6856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4549    2.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8856    4.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4933    4.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    3.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5780    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1000    0.0000 S   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    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
    7.3412    2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2397    1.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6320    1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2015    0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5938    0.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
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 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
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 20  8  1  0  0  0  0
 21  7  1  0  0  0  0
 22 21  2  0  0  0  0
 22  4  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003994-3D
FYIcenter.com

 43 46  0  0  0  0  0  0  0  0999 V2000
   -3.2099   -1.4923    0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551   -0.8548    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5779    0.1097    1.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995    0.6530    1.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6735    0.2185    0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9861    0.7266    0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9592    0.2810   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3174    0.8035    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    1.5718    1.0123 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1716    1.7696    0.6388 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3399    1.1223   -0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7962    1.1401   -1.4325 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0273    0.6043   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4513    0.5921   -0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5883   -0.3371   -2.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0318   -0.4054   -2.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8914   -0.8296   -1.4379 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8836    0.0840   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4884    0.1796    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2020    0.4765   -0.9050 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847   -0.6765   -0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738   -1.1798   -0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3070   -0.7563   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7574   -0.3962    0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9943    1.2856    0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6994    1.6151   -1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9621   -0.0005   -2.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2556   -1.3443   -1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3701    0.5644   -2.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1163   -1.1305   -3.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2402    1.0639   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5956   -0.2860    0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4969    0.8934    1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2147   -0.8016    0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008   -1.0531   -1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0030   -1.9306   -1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  2  0  0  0  0
  3  4  2  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  2  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-17, 1699👍, 0💬