Molecule FYI-1005099

A

Molecule Summary:

ID: FYI-1005099
Names:
InChIKey: GJNGBFUBTPSADS-FCHUYYIVSA-N
SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1c2c(OCCO)cc(CCCCC)cc2OCCO

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

Molecule ID: FYI-1005099 Edit

Molecule Structure InChIKey: GJNGBFUBTPSADS-FCHUYYIVSA-N

Molecule Structure SMILES String: C=C(C)[C@@H]1CCC(C)=C[C@H]1c2c(OCCO)cc(CCCCC)cc2OCCO

Download SDF Download SVG Structure in 2D SDF:

FYI-1005099
FYIcenter.com

 29 30  0  0  1  0  0  0  0  0999 V2000
   12.1912    7.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9721    6.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7530    7.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5338    6.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3147    7.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0956    6.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765    7.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574    6.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4632    7.2958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382    8.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    9.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191   10.5579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574    4.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382    4.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    4.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    6.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    6.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    2.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765    4.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765    2.8154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0956    2.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0956    0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3147    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0956    4.9270    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 11  1  0  0  0  0
 13  8  2  0  0  0  0
 14 13  1  6  0  0  0
 15 14  1  0  0  0  0
 15 16  1  1  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 19 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
 23 14  1  0  0  0  0
 24 13  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 24  2  0  0  0  0
 29  6  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005099-3D
FYIcenter.com

 67 68  0  0  1  0  0  0  0  0999 V2000
    1.7479    0.8352    3.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6675    0.2578    2.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624   -0.3970    2.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295    0.1340    1.5573 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5243   -1.2198    1.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3442   -1.2451    3.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1013    0.0384    3.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0252    0.0376    4.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9255    1.1544    2.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063    1.2878    1.5300 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5804    1.5616    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6851    0.8178   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2371   -0.2382    0.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6464   -0.4724    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9257   -1.6191   -0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2913   -1.6164   -1.2890 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2218    1.1327   -1.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7931    2.2192   -2.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4105    2.5284   -3.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3682    1.3552   -4.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9459    0.8939   -5.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9737   -0.2808   -6.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5737   -0.7453   -6.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7849    3.0052   -1.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1244    2.6624   -0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0244    3.3943   -0.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620    4.2738   -1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841    4.7870   -0.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1712    5.7663    0.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9039    0.8351    4.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566    1.2879    4.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386   -0.4670    3.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5249   -1.4164    1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1247    0.1822    1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    0.1164    0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1762   -1.4468    0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967   -2.0419    1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0469   -2.0849    3.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817   -1.4466    3.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394   -0.9763    4.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    0.4707    5.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9260    0.6225    4.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4752    2.0586    2.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3560    2.2034    1.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0878   -0.7434    1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1840    0.4424   -0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3130   -1.5477   -1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6970   -2.5909   -0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8262   -1.9936   -0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0147    0.5364   -2.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4547    2.8216   -3.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9146    3.3942   -4.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9413    0.5056   -4.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8717    1.6675   -5.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3862    1.7292   -5.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4145    0.5915   -4.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5234   -1.1174   -5.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043    0.0064   -6.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0282   -1.0843   -5.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283   -1.5802   -7.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016    0.0609   -6.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5148    3.8895   -2.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3371    3.7262   -2.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305    5.1343   -1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4424    3.9769   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129    5.2610   -1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6623    5.3449    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  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 35  1  6  0  0  0
  5  6  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 10  1  0  0  0  0
  9 43  1  0  0  0  0
 10 11  1  0  0  0  0
 10 44  1  1  0  0  0
 11 12  1  0  0  0  0
 11 25  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 16  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 18  1  0  0  0  0
 17 50  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 19 20  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 21  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 22  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 23  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 25  1  0  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 29  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 67  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-27, 2261👍, 0💬