ContaminantDB: Showing structure for CHEM005957: 2,3-HEXANEDIONE

19707
  -OEChem-09042103453D

18 17  0     0  0  0  0  0  0999 V2000
   -0.2685   -1.6573    0.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6447   -0.4973    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    0.4537   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229   -0.3596   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948   -0.4333    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479    0.5397    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6586    0.2282   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342    1.7259   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049    1.0799    0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936    1.0942   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2567   -0.9896   -0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514   -1.0358    0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607    1.1553    0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670    1.2053   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613   -0.0631   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7846    2.0323    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2654    2.1261   -0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576    2.1282    0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19707

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
18
28
29
16
27
4
13
23
25
3
26
7
2
12
17
24
8
19
14
5
6
9
15
10
11
22
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
2 -0.57
3 0.06
5 0.51
7 0.51
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
1 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
13

> <PUBCHEM_CONFORMER_ID>
00004CFB00000001

> <PUBCHEM_MMFF94_ENERGY>
2.8274

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.232

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17417802946553412110
14325111 11 18410573951071346080
14390081 3 18413386523321857552
16714656 1 18410575110448713469
20653085 51 18269851825729789440
20871998 184 18128542750078615534
21040471 1 18410855425995335214
23552423 10 18191026707558310858
29004967 10 15626226818412350590
3248919 1 17167870755146506266
5084963 1 18201720656254667817
5460574 1 9223235143615344998

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
4.43
1.39
0.59
2.76
0.09
0
0.94
0.01
-0.65
0
0.04
0.03
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
281.439

> <PUBCHEM_SHAPE_VOLUME>
96.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005957: 2,3-HEXANEDIONE

Structure for CHEM005957: 2,3-HEXANEDIONE