Showing structure for FDB024120 ((S)-2-Acetolactate)

440878
  -OEChem-03122001473D

17 16  0     1  0  0  0  0  0999 V2000
   -0.0946    0.4197    1.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1534    0.3354   -0.7551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.3262   -1.5936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1768   -0.6737    0.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0263    0.4550    0.2836 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0432    1.9219   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831   -0.2373   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796   -0.2358   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4941   -1.6590    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7953    2.4737    0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160    2.0319   -1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9601    2.4169    0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497   -2.0298   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157   -1.6969    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6959   -2.2977   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5679    1.0363    2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223   -0.7747   -1.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440878

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
11
15
3
16
8
10
13
5
6
12
9
4
1
14
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.68
16 0.4
17 0.5
2 -0.57
3 -0.65
4 -0.57
5 0.4
7 0.45
8 0.66
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
0006BA2E00000002

> <PUBCHEM_MMFF94_ENERGY>
11.9995

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.516

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11477742208194429592
137420 1 11159567264104197801
18185500 45 18343300374906927966
20653091 64 17700964694275907619
24536 1 18042674018811633910
29004967 10 18335424594480988352
5943 1 11282657616619531089

> <PUBCHEM_SHAPE_MULTIPOLES>
161.74
2.29
1.5
1.17
0.25
0.38
0.07
-0.81
-0.37
0.18
0.06
-0.26
0
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
312.666

> <PUBCHEM_SHAPE_VOLUME>
98.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI