ContaminantDB: Showing structure for CHEM065292: 3-(1-Methylethyl)pentane-2,4-dione

15235
  -OEChem-09232601393D

24 23  0     0  0  0  0  0  0999 V2000
    1.7280   -1.3344   -0.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1828   -1.0752   -1.2655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2351    1.4719    0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543   -0.0120    0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328    1.8262   -1.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373    1.8930    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839   -0.4107    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9960   -0.9607   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6081    0.3842    0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7903   -1.7822    0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730    2.0861    0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026   -0.1290    1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1409    2.9068   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7699    1.3372   -1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9654    1.5500   -1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7735    2.9726    0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4196    1.3906    0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915    1.6621    1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126    0.5399    1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5435   -0.1745    0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132    1.3439    0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5150   -2.4008    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301   -1.1196    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154   -2.4334    1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  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 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15235

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
12
4
5
8
17
21
15
9
18
6
10
11
13
19
20
3
2
7
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.57
10 0.06
2 -0.57
4 0.12
7 0.45
8 0.45
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 4 anion
3 3 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
5

> <PUBCHEM_CONFORMER_ID>
00003B8300000001

> <PUBCHEM_MMFF94_ENERGY>
14.1951

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9908917528389308520
137420 1 14968709308684160306
16945 1 18271805760792058480
18185500 45 17840870998869018943
20653091 64 17682123510182498331
21040471 1 18050009896004627816
29004967 10 18265895950328340682
5084963 1 17686632242237816788
528862 383 17396420979898020042
54338 74 18113888386188964352

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
2.62
2.25
1.15
1.19
0.76
-0.24
-0.87
0.7
-1.01
-0.1
-0.13
0.1
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
364.145

> <PUBCHEM_SHAPE_VOLUME>
121.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM065292: 3-(1-Methylethyl)pentane-2,4-dione

Structure for CHEM065292: 3-(1-Methylethyl)pentane-2,4-dione