Molecule FYI-1004248

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A

Molecule Summary:

ID: FYI-1004248
Names:
InChIKey: PBNXUEQZNAEDOI-NOYMGPGASA-N
SMILES: CC1=CCC(CC1)C2(C(O2)CC=C(C)C)C

Received at FYIcenter.com on: 2023-08-23

Molecule ID: FYI-1004248 Edit

Molecule Structure InChIKey: PBNXUEQZNAEDOI-NOYMGPGASA-N

Molecule Structure SMILES String: CC1=CCC(CC1)C2(C(O2)CC=C(C)C)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1004248
FYIcenter.com

 40 41  0     1  0  0  0  0  0999 V2000
    3.8660    0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3660    0.9330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8660   -0.9330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9649    1.0935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.8504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.5407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.5407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.8504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1540    2.5156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7554    1.8254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.3253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    2.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -3.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -3.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081    3.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    4.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7881    4.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    4.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    4.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560    3.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  1  0  0  0
  3  8  1  6  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  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 11  2  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004248-3D
FYIcenter.com

 40 41  0     1  0  0  0  0  0999 V2000
   -0.9871    1.2844   -0.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806    1.4064    0.0666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3238    1.0549    0.4965 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1353    0.3422   -0.0792 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1986    0.7500   -1.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5794    2.7977    0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958    0.0315    1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767   -0.3274    0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2421   -0.3542   -1.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0491   -0.7844    1.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034   -0.9797   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2724   -0.4965    0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9336   -1.8341   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1255   -0.8321   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6116   -0.9844    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208   -1.0742   -1.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929    1.8128    1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802   -0.5844   -0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7231    1.6573   -0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    0.9855   -2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284    2.8661    1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361    3.4760    0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0141    3.1944   -0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0820   -0.5141    1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0471    0.9460    1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613   -1.0648    0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3665   -0.6074    1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0998    0.0693   -1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232   -1.1434   -1.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4229   -1.2360    2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893   -0.3201    1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7863   -1.2408   -0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -2.2682    0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7759   -2.6590   -0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1407   -0.2735   -0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9262   -0.8008    1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9221   -1.9991   -0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7908   -2.1193   -1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1682   -0.4401   -2.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5608   -0.8621   -1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  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 11  2  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
$$$$

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2023-09-10, 2835👍, 0💬