Molecule FYI-1002287

A

Molecule Summary:

ID: FYI-1002287
Names:
InChIKey: FKSZZYVPIDFKQY-UHFFFAOYSA-N
SMILES: CC1(C)C=Cc2c(O1)c(C=O)cc4c2[nH]c3c(O)cccc34

Received at FYIcenter.com on: 2023-02-21

Molecule ID: FYI-1002287 Edit

Molecule Structure InChIKey: FKSZZYVPIDFKQY-UHFFFAOYSA-N

Molecule Structure SMILES String: CC1(C)C=Cc2c(O1)c(C=O)cc4c2[nH]c3c(O)cccc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1002287
FYIcenter.com

 22 25  0  0  0  0  0  0  0  0999 V2000
    7.2825    0.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8902    1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8902    3.6906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0672    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5498   10.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498   10.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    2.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1055    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749    0.1463    0.0000 C   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  1  0  0  0  0
  6  5  2  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  2  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 13 12  2  0  0  0  0
 13  5  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 16  1  0  0  0  0
 19 12  1  0  0  0  0
 20  3  1  0  0  0  0
 20  6  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 10 22  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002287-3D
FYIcenter.com

 37 40  0     0  0  0  0  0  0999 V2000
   -3.2214   -0.2479   -0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2322    2.5359   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101   -3.9744   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476    1.3887   -0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8202    1.0670    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3808    0.5166   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055    0.7469   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178   -0.7743   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8583   -0.3593   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436   -0.6509   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6427    0.7102   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8614    2.2362   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5337    2.0953   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453   -1.6545   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0360   -1.8755   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6960    1.1363    1.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7049    1.1380   -1.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4091   -1.5757    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9547    1.1978    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7267   -1.1041    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932    0.2629    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2277   -2.8152   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667    2.3957   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2802    3.2398   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8772    2.9558   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4470   -2.8816   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2568    2.0755    1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4116    0.3060    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0858    1.0422    2.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2662    2.0774   -1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1011    1.0453   -2.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4206    0.3077   -1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173   -2.6450    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497   -1.8140    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0285    0.5962    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3146   -2.6329   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1977    2.6539    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2 19  1  0  0  0  0
  2 37  1  0  0  0  0
  3 22  2  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-03-17, 1153👍, 0💬