Molecule FYI-1003522

A

Molecule Summary:

ID: FYI-1003522
Names:
InChIKey: ZBJMJNFORKVCHU-MXNKGDRCSA-N
SMILES: COc4cc3=C[C@H]1[C@](C)(CC[C@H]2C(C)(C)CCC[C@]12C)Oc3cc4=O

Received at FYIcenter.com on: 2023-06-27

Molecule ID: FYI-1003522 Edit

Molecule Structure InChIKey: ZBJMJNFORKVCHU-MXNKGDRCSA-N

Molecule Structure SMILES String: COc4cc3=C[C@H]1[C@](C)(CC[C@H]2C(C)(C)CCC[C@]12C)Oc3cc4=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003522
FYIcenter.com

 25 28  0  0  1  0  0  0  0  0999 V2000
   12.3120    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  1  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 12  3  1  0  0  0  0
 13 12  2  0  0  0  0
  8 14  1  6  0  0  0
 15  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  1  0  0  0
 18 17  1  0  0  0  0
 18  7  1  0  0  0  0
 18 19  1  1  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 23 17  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003522-3D
FYIcenter.com

 55 58  0     1  0  0  0  0  0999 V2000
   -0.5579    1.6540    0.4520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2740   -1.3224   -0.3691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0948    0.7935    1.4513 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891   -0.5708   -0.2240 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9581    0.3379   -0.0547 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6593    0.2217   -1.1409 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2533   -0.3402    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3353    1.6742   -0.6793 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5731    1.6626    0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1103   -1.8788   -0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5996    2.4484   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5126   -1.6774   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954   -2.5880   -0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0337   -0.9677    1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6423   -0.5248   -1.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366   -0.5677    2.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4824    0.5664    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129    2.5178   -1.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606   -0.1773   -0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7334    0.9389    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9931   -0.9209   -0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261    1.2596    0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1050   -0.6174   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0940    0.5013    0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3449   -2.4230    0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2455    0.6095   -1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1199    0.3093   -2.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4538    2.2938    0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422    1.4995    1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773   -1.6493   -1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692   -2.5813   -0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112    3.3574    0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1508    2.7761   -1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347   -2.2231    0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8485   -1.4668   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0279   -2.9671    0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5535   -3.4690   -0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875   -1.5664    1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233   -0.1069    1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483   -1.5937    0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6412   -1.3628   -2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2325   -0.8590    2.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9583    0.3397    2.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688   -1.3705    2.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5356    0.8471   -0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4608    1.4864    0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4175    0.0496    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2524    2.0938   -2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574    3.5225   -1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3608    2.6165   -2.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -1.7363   -1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8259    2.0774    1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3196   -2.0967    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5374   -3.1389    0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2961   -2.9364    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2 23  1  0  0  0  0
  2 25  1  0  0  0  0
  3 24  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 27  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 19  2  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 51  1  0  0  0  0
 22 24  1  0  0  0  0
 22 52  1  0  0  0  0
 23 24  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-05, 813👍, 0💬