Molecule FYI-1002254

A

Molecule Summary:

ID: FYI-1002254
Names:
InChIKey: NLLALMSRKONYLL-UHFFFAOYSA-N
SMILES: CC1=CC(O)Cc5c1c2C(C)=CC(O)Cc2c6c3C=C(O)CC(=O)c3c4C(=O)CC(O)=Cc4c56

Received at FYIcenter.com on: 2023-02-12

Molecule ID: FYI-1002254 Edit

Molecule Structure InChIKey: NLLALMSRKONYLL-UHFFFAOYSA-N

Molecule Structure SMILES String: CC1=CC(O)Cc5c1c2C(C)=CC(O)Cc2c6c3C=C(O)CC(=O)c3c4C(=O)CC(O)=Cc4c56

Download SDF Download SVG Structure in 2D SDF:

FYI-1002254
FYIcenter.com

 34 39  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    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
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   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
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    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
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
  9 11  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
  8 18  2  0  0  0  0
  7 15  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 15 19  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 18 26  1  0  0  0  0
 17 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
  5 29  1  0  0  0  0
  3 30  2  0  0  0  0
 14 31  2  0  0  0  0
 12 32  1  0  0  0  0
 25 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002254-3D
FYIcenter.com

 58 63  0  0  1  0  0  0  0  0999 V2000
    2.7159   -0.1286    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011   -1.5575    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142   -2.6169    0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570   -3.2027    1.9669 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1997   -3.1980    3.0220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268   -2.3690    2.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1697   -2.3332    1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8319   -1.7192   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1389   -1.3326   -1.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239   -0.7390   -2.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0742   -1.1010   -3.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254    0.1273   -3.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4137    0.4610   -2.7638 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.1553    0.8480   -3.9186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0804   -0.7665   -2.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2511   -1.5591   -1.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7968   -2.6119   -0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0102   -3.3336   -0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0964   -2.8810   -1.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2302   -3.5610   -1.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2242   -3.1168   -2.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5357   -4.8341   -0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.5074   -0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2809   -6.7166   -0.2770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1367   -4.6397   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2473   -5.0854    0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2089   -6.4806    1.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453   -7.3108    0.6617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479   -6.6259    2.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7512   -5.8139    3.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848   -6.2645    4.7162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1037   -4.7372    2.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4296   -4.2161    1.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266   -3.0422    0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9994    0.5716   -0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    0.1059    1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864    0.0661   -0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672   -3.4944    0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427   -4.2411    1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8065   -3.9380    2.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314   -1.3413    2.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5200   -2.6665    3.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8384   -1.3152   -2.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4721   -0.2771   -3.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9853   -1.9726   -3.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553    0.5816   -4.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4013    1.3100   -2.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454    0.1014   -4.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773   -1.4353   -2.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624   -0.3752   -1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0556   -1.9226   -1.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8970   -2.3578   -3.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0463   -5.5197   -1.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1722   -4.6478   -0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7928   -7.6844    2.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7569   -6.2007    2.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272   -7.1232    4.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4043   -4.2411    3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  2  3  2  3  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 38  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6  7  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7 34  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  1  0  0  0  0
 12 46  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 16  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  2  0  0  0  0
 19 20  2  0  0  0  0
 19 51  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 33  2  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 57  1  0  0  0  0
 32 33  1  0  0  0  0
 32 58  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-03-07, 1969👍, 0💬