Molecule FYI-1007104

A

Molecule Summary:

ID: FYI-1007104
Names:
InChIKey: SUILEEMJVSPZOX-UHFFFAOYSA-N
SMILES: O=C(NCCS)C3CN(C(=O)c2cccc(Oc1ccccc1)c2)C3

Received at FYIcenter.com on: 2024-01-30

Molecule ID: FYI-1007104 Edit

Molecule Structure InChIKey: SUILEEMJVSPZOX-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(NCCS)C3CN(C(=O)c2cccc(Oc1ccccc1)c2)C3

Download SDF Download SVG Structure in 2D SDF:

FYI-1007104
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0622   12.4799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   11.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   12.4799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   11.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.7799    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   10.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598    9.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397    9.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  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
 15 14  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
 22 17  1  0  0  0  0
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 23 11  1  0  0  0  0
 24 10  2  0  0  0  0
 25  9  1  0  0  0  0
 25  7  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007104-3D
FYIcenter.com

 45 47  0  0  0  0  0  0  0  0999 V2000
    1.2873   -0.3471    0.8607 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2797   -0.0372    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7144   -0.8240   -0.8513 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295   -2.0494   -1.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8336   -1.8216   -2.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3425   -1.0771   -3.7399 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1526    1.2150    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3159    1.6510    1.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897    3.0026    1.4713 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394    4.2675    1.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2007    5.2660    1.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8050    4.4351    3.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6699    5.4936    3.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307    5.6708    4.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212    4.7986    5.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7866    3.7999    5.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2948    2.9023    6.6003 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0575    3.2894    7.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6904    4.5794    8.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    4.8673    9.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199    3.8586   10.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9198    2.5559   10.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1373    2.2734    8.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3421    3.6124    4.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5041    2.5899    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4896   -0.5145   -1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6859   -2.5518   -0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7724   -2.7010   -1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940   -1.1639   -1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3490   -2.7788   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7335    0.0973   -3.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    1.1391   -0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3073    1.4703    2.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367    1.2935    2.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9880    6.1832    2.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8085    6.4888    5.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1168    4.9256    6.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541    5.3711    7.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524    5.8808    9.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679    4.0854   11.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    1.7639   10.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3692    1.2564    8.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070    2.8384    4.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790    3.1267   -0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130    2.6193    0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  2  0  0  0  0
 13 14  2  0  0  0  0
 13 35  1  0  0  0  0
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 15 16  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-02-11, 810👍, 0💬