ContaminantDB: Showing structure for CHEM006226: ISOPROPYL TIGLATE

5367745
  -OEChem-10091915523D

24 23  0     0  0  0  0  0  0999 V2000
    0.9501   -0.2591    0.5558 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    1.7743    0.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2651    0.1616    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821   -0.8387    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327    0.2930   -1.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036   -0.2457   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650    0.5624    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1572   -1.6560   -0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668    0.3873    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8463   -0.1792    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4722    1.1328    0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042   -0.5404    0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2007   -0.9258    1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0957   -1.8375    0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3549    0.5116   -1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933    1.0948   -1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0064   -0.6324   -1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737   -2.0474   -0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3855   -1.7135   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8691   -2.3170    0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4490    1.4226    0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3948    0.0038    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8627   -1.2561   -0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3836    0.3160   -0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  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 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  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>
5367745

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 0.14
2 -0.57
21 0.15
3 0.28
6 -0.12
7 0.71
8 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 2 acceptor
1 8 hydrophobe
3 3 4 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051E7C100000001

> <PUBCHEM_MMFF94_ENERGY>
17.1224

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18334011683384694568
10219947 1 18413392025269675395
11062470 55 13039187009256856219
12932764 1 18335420205045666692
14325111 11 18342176670049919033
14993402 34 18412267250628498693
15310529 11 17530684324735166917
19422 9 18040159517465707283
20201158 50 17275389793829565782
20645464 45 17561075912700971290
20645476 183 18042138693982814086
23402539 116 17988347196512135365
23552423 10 17975976784514231965
3248919 1 17275108352980328840
528862 383 17896309234256725051

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
5.47
1.28
0.9
1.25
0.05
-0.21
0.81
0.41
0.11
-0.09
-0.6
0.05
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
364.193

> <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 CHEM006226: ISOPROPYL TIGLATE

Structure for CHEM006226: ISOPROPYL TIGLATE