ContaminantDB: Showing structure for CHEM043021: trans-2-isopropyl-5-carboxy-1,3-dioxane

19962532
  -OEChem-10101914523D

26 26  0     0  0  0  0  0  0999 V2000
   -0.6355   -0.2087    1.0462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099   -0.4261   -1.2892 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4419    0.4716   -0.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062    1.5602    0.4834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1923   -0.6557   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630    0.1379   -0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5655   -0.8435    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5628   -0.9196    1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9075   -1.1552   -1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604    1.6345   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4950   -0.1240    0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1723    0.5285    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320   -1.7260   -0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894   -0.1749   -1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755   -1.5555    0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3012   -1.9633    1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752   -0.4920    2.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5620   -0.8943   -1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846   -2.2260   -1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7441    2.0303    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4532    1.8510   -1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0776    2.1945   -0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1482    0.2238    1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7178   -1.1934    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4332    0.3953    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8557    1.3598   -0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19962532

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
5
7
6
9
2
10
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.56
12 0.66
2 -0.56
26 0.5
3 -0.65
4 -0.57
5 0.56
7 0.06
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 12 anion
3 6 10 11 hydrophobe
6 1 2 5 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
01309AA400000001

> <PUBCHEM_MMFF94_ENERGY>
19.1158

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.617

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 15339123446206185419
10857977 72 16226047795107610635
11031198 65 18409739469101319830
12423570 1 12870528956386125314
12897270 3 17989202655144600841
12932764 1 18334577902225121767
13839132 238 18188772738775267077
14128692 85 10231465367535077272
15310529 11 18341045238003841399
15775835 57 18200032970499605900
16945 1 18338222851578978826
19973954 147 18267864991128297141
20653085 51 18128257976957021592
21028194 46 18411419539837479428
230 275 17967810535376418596
23235685 24 17489870435953344939
23402539 116 18188202199720336503
305870 269 17895465912974451666
5084963 1 17774706602720309575
528886 8 17775286075143750266

> <PUBCHEM_SHAPE_MULTIPOLES>
223.48
4.57
1.35
1.17
1.03
0.44
0.07
1.14
-0.29
-0.06
-0.05
-0.05
-0.29
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
444.354

> <PUBCHEM_SHAPE_VOLUME>
131.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043021: trans-2-isopropyl-5-carboxy-1,3-dioxane

Structure for CHEM043021: trans-2-isopropyl-5-carboxy-1,3-dioxane