ContaminantDB: Showing structure for CHEM045399: 4-(methylthio)-3,5-xylenol

81853
  -OEChem-10101916233D

23 23  0     0  0  0  0  0  0999 V2000
    2.5274    0.0002    0.5504 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3506    0.0003   -0.3487 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525   -0.0002    0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    1.2079    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0630   -1.2082    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159    1.2080   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159   -1.2081   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0053    0.0000   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7501    2.5326    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502   -2.5328    0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    0.0003   -1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8658    2.1422   -0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598   -2.1461   -0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671    2.6286    1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4628    2.6694   -0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387    3.3644    0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4624   -2.6695   -0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2679   -2.6285    1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391   -3.3650    0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256    0.8904   -1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7260   -0.8901   -1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1747    0.0006   -1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6631   -0.9195   -0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
81853

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.33
10 0.14
11 0.23
12 0.15
13 0.15
2 -0.53
23 0.45
3 0.1
4 -0.14
5 -0.14
6 -0.15
7 -0.15
8 0.08
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 2 donor
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
5

> <PUBCHEM_CONFORMER_ID>
00013FBD00000001

> <PUBCHEM_MMFF94_ENERGY>
31.6182

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18413111658009658741
11206711 2 18337101289895392045
12423570 1 17630034103856471950
12524768 44 17979919641838216432
12897270 3 18410856521169739334
13380535 76 17764856284068467952
13380536 305 18337953505674509505
16945 1 18410851066624531425
193761 8 17690556386262672832
20645476 183 17749398117250330814
20871998 184 16611666636021212016
21040471 1 18410286974109732050
2334 1 17977942720010564051
23402539 116 18343007901093686510
23402655 69 18123163759872467781
23552423 10 17974008344988812002
23559900 14 18341337769223293916
241688 4 17906729207220988753
2748010 2 18048591813878245323
4369600 1 18411983559327298340
5084963 1 18059293278804618403
528886 8 18410568504783815634

> <PUBCHEM_SHAPE_MULTIPOLES>
224.36
3.74
2.33
0.81
0.14
0
-0.11
0
-0.96
-0.37
0.34
-0.47
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
446.61

> <PUBCHEM_SHAPE_VOLUME>
136.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045399: 4-(methylthio)-3,5-xylenol

Structure for CHEM045399: 4-(methylthio)-3,5-xylenol