Molecule FYI-1003112

A

Molecule Summary:

ID: FYI-1003112
Names:
InChIKey: MNSKHEQAGCAKAB-VCHYOVAHSA-N
SMILES: COc3ccc(OC)c(/C=N/n1c(S)nnc1c2ccccc2O)c3

Received at FYIcenter.com on: 2023-05-12

Molecule ID: FYI-1003112 Edit

Molecule Structure InChIKey: MNSKHEQAGCAKAB-VCHYOVAHSA-N

Molecule Structure SMILES String: COc3ccc(OC)c(/C=N/n1c(S)nnc1c2ccccc2O)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003112
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.8447    2.9611    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    5.3710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7905    6.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    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
    4.8497    2.1000    0.0000 C   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
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    5.6312    9.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0491    6.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7580    5.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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 24 19  1  0  0  0  0
 25 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003112-3D
FYIcenter.com

 41 43  0  0  0  0  0  0  0  0999 V2000
    1.2792   -5.0750   -1.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6483   -5.0108   -0.7667 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516   -3.7754   -0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538   -2.5711   -0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0833   -1.3692   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4218   -1.3476    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1096   -0.2139    0.5662 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600    1.0337    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208   -2.5631    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5264   -2.6046    0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2396   -3.6748    0.6286 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4941   -3.6951    1.1976 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8984   -3.3153    2.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8404   -2.8430    3.7647 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1934   -3.4482    2.6125 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6709   -4.0109    1.4638 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6573   -4.2346    0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8251   -4.8549   -0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0571   -4.6633   -1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3266   -5.2500   -2.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3611   -6.0413   -3.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1372   -6.2525   -2.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8812   -5.6791   -1.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7126   -6.0056   -0.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4859   -3.7652   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0199   -6.1280   -1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1889    1.8279    0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    1.1664    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1208    1.1348   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9137   -1.6901    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6947   -3.3221    3.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8351   -4.0613   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2942   -5.0994   -3.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0282   -4.7068    0.0020 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 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  2  0  0  0  0
  4  5  2  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  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 34  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 35  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  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-12, 1805👍, 0💬