Molecule FYI-1005102

A

Molecule Summary:

ID: FYI-1005102
Names:
InChIKey: JYSLIDYLYGWFPZ-VQTJNVASSA-N
SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1c2c(OCO)cc(CCCCC)cc2OCO

Received at FYIcenter.com on: 2023-10-13

Molecule ID: FYI-1005102 Edit

Molecule Structure InChIKey: JYSLIDYLYGWFPZ-VQTJNVASSA-N

Molecule Structure SMILES String: C=C(C)[C@@H]1CCC(C)=C[C@H]1c2c(OCO)cc(CCCCC)cc2OCO

Download SDF Download SVG Structure in 2D SDF:

FYI-1005102
FYIcenter.com

 27 28  0  0  1  0  0  0  0  0999 V2000
   12.1772    6.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9595    5.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7418    6.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5241    5.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3063    6.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0886    5.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    6.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    5.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159    6.5413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4354    7.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    8.4366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    4.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4354    3.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    4.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    5.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603    6.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4354    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    3.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    2.1092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0886    4.2183    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  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
 13 12  1  6  0  0  0
 14 13  1  0  0  0  0
 14 15  1  1  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
 18 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 22 13  1  0  0  0  0
 23 12  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 23  2  0  0  0  0
 27  6  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005102-3D
FYIcenter.com

 61 62  0  0  1  0  0  0  0  0999 V2000
    5.6231    2.4715   -0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0029    1.4422   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7856    0.6340    0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5365    0.9955   -0.2889 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5287   -0.4510   -0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1926   -0.5515   -2.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785    0.5573   -3.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1038    0.3598   -4.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0987    1.6423   -2.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6828    1.8970   -1.2714 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1394    1.8472   -1.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408    1.1264   -1.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532    0.3759   -2.9019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0599   -0.6319   -3.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4395   -1.6162   -2.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1459    1.1936   -1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933    1.8664   -0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759    1.7844   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4918    0.5215    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9893    0.3426    0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2448   -0.9161    1.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7228   -1.1231    1.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8311    2.5317    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5594    2.5836    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3910    3.3473    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7381    4.4218    1.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719    5.3530    2.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6563    2.7219   -0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482    3.0952   -1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7781    1.0622    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520   -0.3867    0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2574    0.5998    1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400    0.9938    0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -0.8024   -0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0206   -1.1467   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338   -1.5255   -2.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2867   -0.5315   -2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2842   -0.7000   -4.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9989    0.9199   -4.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2701    0.6768   -5.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936    2.4014   -3.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514    2.9447   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5205   -1.1236   -4.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9471   -0.2110   -3.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028   -1.8986   -2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8406    0.6901   -2.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7162    1.7753   -1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5158    2.6801    0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9694    0.5618    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1055   -0.3603   -0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5103    0.2608   -0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3925    1.2206    1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7095   -0.8412    2.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8504   -1.7936    1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1420   -0.2743    2.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8676   -2.0236    2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2847   -1.2451    0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2771    3.0085    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479    4.0389    2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0842    4.9813    0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618    5.0610    2.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4  2  1  0  0  0  0
  4 33  1  1  0  0  0
  5  6  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  1  0  0  0  0
  9 41  1  0  0  0  0
 10 11  1  0  0  0  0
 10 42  1  1  0  0  0
 11 12  1  0  0  0  0
 11 24  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 19  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 22  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 24  1  0  0  0  0
 23 58  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 61  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-27, 2205👍, 0💬