ContaminantDB: Showing structure for CHEM006199: ISOPROPYL ACETATE

7915
  -OEChem-09042103323D

17 16  0     0  0  0  0  0  0999 V2000
   -0.0154   -0.6934    0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176    1.0160    0.7421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1742    0.1276    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869    1.1305   -0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4143   -0.7534    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1815   -0.0345    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917   -0.7928   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432    0.6599    1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1228    1.6989   -0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3699    1.8547   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815    0.6236   -1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3272   -0.1592    0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3719   -1.4759    1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763   -1.3350   -0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563   -0.8673   -1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -1.7867   -0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463   -0.2593   -0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7915

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
4
3
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.28
6 0.66
7 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
00001EEB00000002

> <PUBCHEM_MMFF94_ENERGY>
9.5231

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 11963395171264680647
16714656 1 18114191821359878623
20096714 4 18131066069187092456
21040471 1 17608073287558433589
23552423 10 17459190672809594466
24536 1 17917135131100028281
29004967 10 17703230620273972190
5084963 1 18334581230428929298
5460574 1 8935002551118278626

> <PUBCHEM_SHAPE_MULTIPOLES>
132.32
3.12
1.15
0.86
0
0.19
-0.05
-0.75
-0.24
-0.23
-0.1
0.15
0.15
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
239.437

> <PUBCHEM_SHAPE_VOLUME>
85.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006199: ISOPROPYL ACETATE

Structure for CHEM006199: ISOPROPYL ACETATE