ContaminantDB: Showing structure for CHEM006213: ISOPROPYL ISOVALERATE

61914
  -OEChem-09042104153D

26 25  0     0  0  0  0  0  0999 V2000
   -0.8749    0.3223    0.5842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0432   -1.7830    0.1419 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3231    0.5095    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3599   -0.0829    1.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275   -0.5328   -0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6743    1.7103   -0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500   -0.0718    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0929   -0.6415    0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1221    1.0915    0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9874   -0.5216   -1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244    0.8501    0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    0.6640    1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8464   -0.9011    1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8843   -0.8399   -1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975   -0.1248   -1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1420   -1.4253   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267    1.4207   -1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3251    2.4444    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023    2.2119   -1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5366   -0.8999    0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1201    0.8202   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998    1.4122    1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7677    1.9581   -0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9558   -0.5234   -1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6047   -1.5405   -1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109    0.1397   -1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  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  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61914

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
4 0.06
7 0.28
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 5 6 hydrophobe
3 7 9 10 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>
1

> <PUBCHEM_CONFORMER_ID>
0000F1DA00000003

> <PUBCHEM_MMFF94_ENERGY>
12.6343

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 14345798249257561861
12716758 59 17346593071659210363
12932764 1 17022896861179139003
14390081 3 18113334232386723809
15310529 11 17346034592450226781
15775835 57 17676488375593202836
20201158 50 13758077389346501596
20651381 22 11819282173690347038
20653085 51 18337402611657280457
20711985 344 14259981323554133768
21028194 46 17603581949883091611
21040471 1 18339353158206799962
23235685 24 18334014981940670185
23552423 10 18273209802844572959
29004967 10 11959733776211469410
3248919 1 18340476859121996235
5084963 1 18273217499367613729

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.45
1.41
1.13
1.22
0.13
0.15
1.09
0.82
-0.18
0.14
-0.07
-0.12
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
358.95

> <PUBCHEM_SHAPE_VOLUME>
123.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006213: ISOPROPYL ISOVALERATE

Structure for CHEM006213: ISOPROPYL ISOVALERATE