Molecule FYI-1003114

A

Molecule Summary:

ID: FYI-1003114
Names:
InChIKey: DTFQUJBOMLCXOY-CXUHLZMHSA-N
SMILES: Oc3ccc(/C=N/n1c(S)nnc1c2ccccc2O)cc3

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

Molecule ID: FYI-1003114 Edit

Molecule Structure InChIKey: DTFQUJBOMLCXOY-CXUHLZMHSA-N

Molecule Structure SMILES String: Oc3ccc(/C=N/n1c(S)nnc1c2ccccc2O)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003114
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    8.8447    0.8612    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    3.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7903    4.4835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    4.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491    4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0087    5.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2998    7.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6312    7.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6717    6.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0031    6.9311    0.0000 O   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  2  0  0  0  0
  6  5  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  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 12  1  0  0  0  0
 15 14  2  0  0  0  0
 15  9  1  0  0  0  0
 16  5  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 16  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003114-3D
FYIcenter.com

 34 36  0  0  0  0  0  0  0  0999 V2000
    2.1407   -0.2369   -0.6465 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841   -0.2604   -0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1112   -1.4135   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798   -1.3891    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9835   -0.2091   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4575   -0.1532   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1899   -1.2199   -0.0374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5628   -1.0069   -0.0190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3501   -0.2062   -0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7915    0.8403   -2.1135 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6247   -0.4034   -0.6143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7248   -1.3726    0.3369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5086   -1.7354    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2807   -2.7392    1.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1646   -3.8370    1.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1103   -4.7649    2.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1628   -4.6174    3.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2768   -3.5392    3.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3470   -2.6004    2.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5262   -1.5060    2.8459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3014    0.9417   -0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887    0.9119   -0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980   -1.1059   -0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514   -2.3310    0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8079   -2.2862    0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8811    0.8668   -0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5717    0.3227   -2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9352   -3.9525    1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8234   -5.5858    2.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1328   -5.3240    4.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5625   -3.4276    4.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9405   -1.5868    3.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335    1.8619   -0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285    1.7981   -1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  2  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  2  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  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 20  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-12, 1107👍, 0💬