Molecule FYI-1003699

A

Molecule Summary:

ID: FYI-1003699
Names:
InChIKey: CRAPXAGGASWTPU-UHFFFAOYSA-N
SMILES: CC(C(O)CCC(C)(C)O)C3CCC4(O)C2=CC(=O)C1CC(O)CCC1(C)C2CCC34C

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

Molecule ID: FYI-1003699 Edit

Molecule Structure InChIKey: CRAPXAGGASWTPU-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C(O)CCC(C)(C)O)C3CCC4(O)C2=CC(=O)C1CC(O)CCC1(C)C2CCC34C

Download SDF Download SVG Structure in 2D SDF:

FYI-1003699
FYIcenter.com

 32 35  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
   14.3452    3.7965    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
    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 14  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 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003699-3D
FYIcenter.com

 76 79  0  0  1  0  0  0  0  0999 V2000
    1.5824    1.0937   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2379   -0.2192    0.1598 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1774   -1.0911    0.8780 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.2263   -1.5822   -0.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6894   -2.2543    1.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859   -1.8998    2.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172   -3.1012    3.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3707   -3.9448    4.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2625   -3.9783    2.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3249   -2.5779    4.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0290   -0.8920   -1.0212 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7170   -2.2193   -0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6794   -2.5445   -1.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1329   -1.1861   -2.2729 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9205   -1.2839   -3.6865 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5145   -0.6452   -2.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2998   -1.2087   -1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5059   -0.4730   -0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9846   -0.5525    0.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0592    0.3087   -1.9323 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.5513    0.5029   -1.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0614    1.0925   -3.1026 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8552    0.1963   -4.1983 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3442    2.4179   -3.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8190    2.2479   -3.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1258    1.4829   -2.3620 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.8941    2.5885   -1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7563    0.7463   -2.8245 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4769    1.6837   -2.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0972    1.0135   -2.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2621   -0.0901   -1.5399 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9298    0.5559   -0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9690    1.5261    0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9563    0.9410   -1.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3286    1.8561   -0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9254    0.0810    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161   -0.4324    1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6799   -2.2021   -0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -3.0982    1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118   -2.6302    2.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773   -1.1950    3.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6065   -1.3555    2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057   -4.4592    3.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7615   -3.3166    4.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8475   -4.6978    4.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649   -4.4682    1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7866   -4.7558    3.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0476   -3.3874    2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8335   -1.9684    5.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3468   -1.0922   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0233   -3.0513   -0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2933   -2.1153    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1269   -3.1066   -2.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4835   -3.2132   -1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4150   -2.0581   -4.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0833   -2.0953   -0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946   -0.4142   -2.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0078   -0.4818   -1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8054    1.1284   -0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1422    1.2289   -3.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9143    0.1626   -4.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7717    2.9139   -4.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5343    3.0675   -2.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360    1.7364   -4.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3849    3.2497   -3.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8265    3.0408   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3477    2.2653   -0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3204    3.4283   -1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9159    0.4556   -3.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4438    2.2201   -3.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5467    2.4647   -2.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6925    0.6162   -3.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775    1.7775   -2.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3908    1.4518    0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9428    0.9060   -0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0047   -0.1357    0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 36  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6  7  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 50  1  0  0  0  0
 12 13  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 13 14  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 55  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 56  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 20 57  1  0  0  0  0
 21 22  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 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
 24 63  1  0  0  0  0
 25 26  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 29  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
 29 71  1  0  0  0  0
 30 31  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 31 32  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-29, 1562👍, 0💬