Molecule FYI-1003696

A

Molecule Summary:

ID: FYI-1003696
Names:
InChIKey: OYKICIMNWIWWDE-UHFFFAOYSA-N
SMILES: CC(C)(O)CCC(O)C(C)(O)C3CCC4(O)C2=CC(=O)C1CCC(O)CC1(C)C2CCC34C

Received at FYIcenter.com on: 2023-07-19

Molecule ID: FYI-1003696 Edit

Molecule Structure InChIKey: OYKICIMNWIWWDE-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)(O)CCC(O)C(C)(O)C3CCC4(O)C2=CC(=O)C1CCC(O)CC1(C)C2CCC34C

Download SDF Download SVG Structure in 2D SDF:

FYI-1003696
FYIcenter.com

 33 36  0  0  0  0  0  0  0  0999 V2000
    5.0883    4.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    5.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5613    4.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9308    3.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8676    4.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4349    6.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3717    7.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411    7.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6779    8.0820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1737    5.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2370    4.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6696    3.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0389    3.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9757    4.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5431    5.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4716    1.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3002    3.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    6.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    7.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    7.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374    6.6248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8884    7.7159    0.0000 O   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  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 11  5  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17 11  1  0  0  0  0
 18  6  1  0  0  0  0
 18  2  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
 21  2  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  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 27  1  0  0  0  0
 30 27  1  0  0  0  0
 31 24  1  0  0  0  0
 32 22  1  0  0  0  0
 33 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003696-3D
FYIcenter.com

 77 80  0  0  1  0  0  0  0  0999 V2000
    0.4783    4.3029   -4.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9549    3.9261   -4.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1690    2.7377   -5.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773    5.0489   -4.9641 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    3.6425   -3.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460    3.2955   -3.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5175    3.0610   -1.6295 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6911    2.0731   -0.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9692    2.4992   -1.6897 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4715    2.3032   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7803    1.1834   -2.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8966    3.3306   -2.6418 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1333    4.8105   -2.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5818    4.9370   -1.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2334    3.5330   -1.8976 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1835    2.9604   -0.5930 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542    3.2566   -2.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4762    4.2783   -2.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8147    3.9699   -3.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4099    4.7976   -3.7940 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3465    2.6043   -2.7414 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.8774    2.5934   -2.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4599    1.2240   -2.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6792    0.1438   -3.3695 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.8726    0.3195   -4.7799 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1877    0.1645   -2.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4514    1.4870   -3.3001 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1642    1.3481   -4.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0371    1.7238   -2.5583 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9007    0.9138   -3.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5042    1.3209   -2.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3277    2.8369   -2.9412 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6850    3.3541   -4.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952    4.5500   -5.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3376    5.1956   -3.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231    3.4891   -3.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6807    2.9130   -6.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7762    1.8080   -4.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2312    2.5955   -5.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027    5.1836   -5.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8847    2.8266   -2.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242    4.5308   -2.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4944    4.1036   -3.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0869    2.3848   -3.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4711    3.9786   -1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8922    1.2423   -1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7449    1.7454    0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6690    3.2557    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3592    1.6722   -0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2209    0.5270   -1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3937    3.3041   -3.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3915    5.2321   -1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0563    5.4211   -3.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295    5.2661   -0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1006    5.7230   -2.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6766    3.5518    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2349    5.3232   -2.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2788    2.6000   -1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3274    3.3370   -2.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1525    2.9384   -3.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4184    1.0479   -1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5043    1.2234   -2.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1115   -0.8298   -3.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8203    1.2684   -4.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1482    0.0218   -1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6721   -0.7065   -3.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0035    1.1993   -5.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5855    2.1763   -5.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5903    0.4185   -5.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1357    1.3176   -1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0371   -0.1573   -3.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8912    1.0377   -4.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3282    0.9390   -1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7984    0.8221   -3.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1281    2.7979   -5.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7425    3.2561   -4.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4645    4.4187   -4.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5  6  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6  7  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 51  1  0  0  0  0
 13 14  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 14 15  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 56  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 57  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 21 58  1  0  0  0  0
 22 23  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 24  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 27  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 30  1  0  0  0  0
 29 70  1  0  0  0  0
 30 31  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 31 32  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 32 33  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-29, 523👍, 0💬