ContaminantDB: Showing structure for CHEM042751: 3-Chlorophenylmethylsulfoxide

14089755
  -OEChem-10101914423D

17 17  0     1  0  0  0  0  0999 V2000
   -3.1020    1.5815   -0.1311 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2241    0.4385   -0.5119 S   0  0  1  0  0  0  0  0  0  0  0  0
    3.1494   -0.7176   -0.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5340   -0.0851   -0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5047    0.8440   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579   -1.4224    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195    0.4358   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0568   -1.8305    0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0954   -0.9015    0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128    1.6573    0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967    1.8864   -0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480   -2.1664    0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2719   -2.8718    0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1150   -1.2339    0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487    1.2026    1.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780    2.5238    0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    1.9784    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14089755

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
6
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.18
10 0.19
11 0.15
12 0.15
13 0.15
14 0.15
2 0.24
3 -0.5
4 0.06
5 -0.15
6 -0.15
7 0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00D6FE1B00000001

> <PUBCHEM_MMFF94_ENERGY>
20.5615

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18341610481601953504
10857977 72 18119527892933641178
12716758 59 18410012160516430251
12932764 1 18058178387020326662
13380535 76 18336547101785952495
14325111 11 18409450292905433940
14390081 3 18413386536106584549
15775835 57 18260553290321900368
16945 1 18201449012505550863
19973954 147 18339645671376236928
20645464 45 18271241728807578384
20653085 51 17988929954991869249
20871998 184 18126013890683391911
21028194 46 18411142415673143693
21040471 1 18335144176287817503
21524375 3 18337108943690292653
23211744 41 18272656791397852439
23235685 24 18334856061318190437
23402655 69 18121767350045754253
23552423 10 18042127720647028766
23559900 14 18341619175464729654
2748010 2 18409735087955044607
3248919 1 17749948998160657222
369184 2 18201441444773220746
5084963 1 18187651318508699574
53812653 166 18337955580122510585
6333449 129 18410854382392096437
81228 2 18117839034800070683

> <PUBCHEM_SHAPE_MULTIPOLES>
205.65
4.49
1.94
0.75
0.96
0.14
-0.03
-1.75
-0.05
-0.55
-0.26
0.21
-0.12
0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
396.314

> <PUBCHEM_SHAPE_VOLUME>
127.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM042751: 3-Chlorophenylmethylsulfoxide

Structure for CHEM042751: 3-Chlorophenylmethylsulfoxide