ContaminantDB: Showing structure for CHEM017928: Diphenyl sulfide

8766
  -OEChem-10091912593D

23 24  0     0  0  0  0  0  0999 V2000
   -0.0003    1.8604    0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768    0.7298    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797    0.7271   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4863   -0.1796    1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4858   -0.1794   -1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3450    0.7546   -0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3444    0.7546    0.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636   -1.0643    1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631   -1.0641   -1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4223   -0.1301   -0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4218   -0.1300    0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5316   -1.0396    0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5311   -1.0394   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7478   -0.2132    1.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7470   -0.2124   -1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2763    1.4558   -1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750    1.4559    1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6497   -1.7714    1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491   -1.7713   -1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1761   -0.1111   -1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1756   -0.1112    1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3705   -1.7282    0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3701   -1.7281   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  2  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8766

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.2
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 0.1
20 0.15
21 0.15
22 0.15
23 0.15
3 0.1
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 2 4 6 8 10 12 rings
6 3 5 7 9 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0000223E00000001

> <PUBCHEM_MMFF94_ENERGY>
33.5733

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 17530973470597288892
10498660 4 10159700170686808099
10751810 167 16588025705889316443
11127187 94 17894352185453273035
11471102 22 17917989464920651528
12251169 10 15913610566278738796
12363563 72 18409169913103036238
13296908 3 18410572889940169349
13693222 15 17489585653835966112
14115302 16 17313103051130722221
15375358 24 18411125939999339081
17834072 14 18410565189058636800
18186145 218 17530678818861646933
19107657 162 18411419513946434322
200 152 17131540679046190869
20201158 50 18408602556624088451
20279233 1 18410853265399990471
20281407 28 18343025462740296956
20361792 2 18412270544636539981
204376 136 17557689550638433144
20645476 183 15574712512787050587
20645477 70 17917422090807992173
20653085 51 13262396674383589693
20671657 53 17967251996634271052
20711985 344 18190743024789295905
21119208 17 15719388421401194351
22445834 79 16487260945450040583
23402655 69 14201392759767796494
23403322 49 18262236621080961562
23557571 272 17531519992338304589
23559900 14 18041266700374760888
27216 239 10519686883169445975
3082319 5 15719114673075904459
549884 4 13406792259040630126
57812782 119 18410567392376768711
581208 293 17917706929007826052
74978 22 15719399463777839199
8030462 33 15863791711588422049
81228 2 18266746766075363641
81539 233 17825957197939737828
90316 7 15410906140978449467
93112 12 15719398355660608462
9882013 296 17203604908745176962

> <PUBCHEM_SHAPE_MULTIPOLES>
271.38
6.74
1.44
1.28
0
0.32
0
-2.63
0
0
0
0
-0.17
0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
565.86

> <PUBCHEM_SHAPE_VOLUME>
153.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017928: Diphenyl sulfide

Structure for CHEM017928: Diphenyl sulfide