Molecule FYI-1008120

A

Molecule Summary:

ID: FYI-1008120
Names:
InChIKey: NTLDLYYJFJPHEB-GIJQJNRQSA-N
SMILES: COc3ccc(/C=N/n1c(S)nnc1c2ccccc2C(=O)O)c(O)c3

Received at FYIcenter.com on: 2024-04-17

Molecule ID: FYI-1008120 Edit

Molecule Structure InChIKey: NTLDLYYJFJPHEB-GIJQJNRQSA-N

Molecule Structure SMILES String: COc3ccc(/C=N/n1c(S)nnc1c2ccccc2C(=O)O)c(O)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1008120
FYIcenter.com

 26 28  0  0  0  0  0  0  0  0999 V2000
   10.9254    4.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2165    3.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5480    2.8103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1761    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4672    0.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4269    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0953    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8043    1.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8446    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5535    4.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    5.1486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    6.3610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209    6.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806    7.0068    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.6777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.9777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.8777    0.0000 O   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  2  1  0  0  0  0
  5  4  2  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  2  0  0  0  0
  9  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
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 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 21  1  0  0  0  0
 25 24  2  0  0  0  0
 25 18  1  0  0  0  0
 26 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008120-3D
FYIcenter.com

 40 42  0  0  0  0  0  0  0  0999 V2000
    0.0080    0.7645   -2.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7559    1.0312   -1.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6422    2.0727   -1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9168    2.8526   -2.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215    3.9161   -2.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4534    4.2126   -0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3105    5.4187   -0.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8160    5.9193    0.1602 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5416    7.0870   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5952    7.3419   -0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4480    6.1849   -1.8893 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9224    8.6071   -0.8945 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    9.2130    0.0561 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3517    8.3165    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3951    8.6658    1.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9431    7.6867    2.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1415    8.0195    3.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844    9.3400    3.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2032   10.3272    3.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9887   10.0084    1.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2998   11.1960    1.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3788   12.3290    1.4954 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2163   10.9469   -0.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078    3.4105    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8138    3.6096    1.3799 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047    2.3470    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872   -0.0517   -2.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653    0.4355   -3.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4331    2.6706   -3.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001    4.5173   -3.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4573    5.8997   -1.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5613    5.1903   -1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2290    6.6437    2.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8156    7.2443    4.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1872    9.6083    4.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9135   11.3617    3.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9237   10.3180   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4005    4.3872    1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066    1.7333    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  2  0  0  0  0
  4  5  2  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  2  0  0  0  0
  7  8  2  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
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 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
M  END
$$$$

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2024-07-15, 1428👍, 0💬