AFCDB: Showing structure for FDB003383 (2-Butanone)

6569
  -OEChem-09232115493D

13 12  0     0  0  0  0  0  0999 V2000
    0.4529   -1.3146    0.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440    0.7849    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991   -0.0855    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0264   -0.0269   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184    0.6421   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184    1.4081    0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106    1.4368   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973    0.6357   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0909   -0.6824    0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793   -0.6561   -0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8991    1.2660    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6388   -0.0811   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898    1.2589   -0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6569

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
2 0.06
3 0.45
5 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 4 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000019A900000001

> <PUBCHEM_MMFF94_ENERGY>
0.456

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9222072964040683747
16714656 1 18337397161465133620
20096714 4 18411981381678860328
21015797 1 8862358934520280816
21040471 1 18338516447080064288
24536 1 18194670484829207913
29004967 10 18260276243546188329
5460574 1 9223238441944694881
5943 1 17401986467361239122

> <PUBCHEM_SHAPE_MULTIPOLES>
97.03
2.37
1.07
0.6
0.38
0.24
0
-0.38
-0.01
-0.15
0
0.01
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
167.422

> <PUBCHEM_SHAPE_VOLUME>
65.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for FDB003383 (2-Butanone)

Structure for FDB003383 (2-Butanone)