Molecule FYI-1002269

A

Molecule Summary:

ID: FYI-1002269
Names:
InChIKey: CYQFCXCEBYINGO-IRXDYDNUSA-N
SMILES: CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@H]3CCC(C)=C[C@H]23

Received at FYIcenter.com on: 2023-02-17

Molecule ID: FYI-1002269 Edit

Molecule Structure InChIKey: CYQFCXCEBYINGO-IRXDYDNUSA-N

Molecule Structure SMILES String: CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@H]3CCC(C)=C[C@H]23

Download SDF Download SVG Structure in 2D SDF:

FYI-1002269
FYIcenter.com

 23 25  0  0  1  0  0  0  0  0999 V2000
   13.3368    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0124    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  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  6  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
 17 18  1  1  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  6  0  0  0
 22 10  1  0  0  0  0
 22 17  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002269-3D
FYIcenter.com

 53 55  0     1  0  0  0  0  0999 V2000
   -0.6208   -2.0125   -0.4639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322    2.6889    0.7955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7805   -0.8980   -0.1384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1091    0.3404    0.5043 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9335   -2.1677    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2431   -0.9684    0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523    0.3809    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0177    0.2615   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9293    1.5816    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2396    1.5503   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148   -0.7886   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350   -3.3799   -0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7690   -2.5423    1.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1246    1.5454    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3324   -0.7683   -0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0210    2.8014   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726    0.4063   -0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710    1.5609   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093    0.4194   -1.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4874    0.0658    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9547    0.1547   -0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8935   -0.1779    0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3521   -0.0538    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7866   -0.7439   -1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1023    0.2309    1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2929   -1.0174    1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7446   -1.8633   -0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9423    0.3457    0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3117    0.1039   -1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4875    2.5676    0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4891   -3.6971   -0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6877   -3.1562   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494   -4.2354   -0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2345   -1.7720    2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7336   -2.7214    2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646   -3.4519    1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036   -1.6817   -1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4491    2.7616   -1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4014    3.7020   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8377    2.9088    0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521    2.4733   -0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626   -0.2742   -1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7636    1.4101   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727   -0.9477    0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3175    0.7427    0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8864    2.4332    1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1353   -0.5358   -1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1662    1.1665   -0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7028   -1.1983    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6999    0.4974    1.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5829    0.9657    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0054   -0.2973    1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5878   -0.7383   -0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 46  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 24  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 30  1  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  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
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-03-17, 2259👍, 0💬