Showing structure for FDB009603 (2-(2-Hydroxy-4-methyl-3-cyclohexenyl)propionic acid gamma-lactone)

6427076
  -OEChem-09042102183D

26 27  0     1  0  0  0  0  0999 V2000
    1.0568    1.4305    0.6412 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8300    1.1501   -0.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.7941    0.8039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0596    0.6441    1.0894 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2350   -0.6568   -0.4331 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8524   -1.7202    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8914   -1.2045   -0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061    1.1056    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302    0.7139   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1361    0.2812   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2970   -1.7396   -0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3543    0.7897   -0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660   -1.1523    1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1771    0.8037    2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503   -0.6267   -1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3370   -1.8234    1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5292   -2.7260    0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8305   -1.7434   -0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744   -1.4506   -1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257    2.1693    0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410   -2.7319   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247   -1.5913   -1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596   -1.7263    0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018    0.5399   -2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4582    1.8767   -0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2576    0.3356   -0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  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 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
 10 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6427076

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
8
7
10
6
12
2
5
9
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 -0.28
12 0.14
2 -0.57
20 0.15
4 0.42
5 0.06
7 0.14
8 -0.29
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
5 1 3 4 5 9 rings
6 3 4 6 7 8 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
006211C400000001

> <PUBCHEM_MMFF94_ENERGY>
11.8478

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.454

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18122351434435460254
12138202 97 18261393407178392390
12423570 1 7971355199974575698
12696612 119 8430319034673018974
12897270 3 18271245031347415109
13299463 15 18269846482600387077
14128692 85 17987233331119447734
14761567 1 18271253793207130600
15775835 57 17530958090309008245
16945 1 18273215330430338817
17844478 74 18042703864882421523
18185500 45 17762900957230774427
18186145 218 18263082128521797541
18534176 82 17897450724773142650
20201158 50 18343863311949041190
20653085 51 17676217874157628708
21040471 1 18262503888405642217
21501502 16 18409729603181905419
22802520 49 18410578409194742791
23552423 10 18409449154707705307
23559900 14 18342172238250623402
25 1 18335141934372950213
2748010 2 18410863195369848539
353137 74 18410293566958611801
5084963 1 18270111289051667105
528886 8 18409445903448824929
549884 4 18342164545315213397
63268167 104 18411421678615141897

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
3.98
1.79
1.02
1.04
0.38
0.07
-0.62
-1.81
-0.5
0.06
0.08
-0.06
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
491.515

> <PUBCHEM_SHAPE_VOLUME>
134.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI