ContaminantDB: Showing structure for CHEM059585: Benzenamine, 4-(methylthio)-

66038
  -OEChem-09182617343D

18 18  0     0  0  0  0  0  0999 V2000
    2.6647    0.4517   -0.5005 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2252   -0.2685    0.2602 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103    0.2371   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8364   -0.0986    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035    1.3396    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -1.0333   -0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2699    1.1717    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0296   -1.2012   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3388   -0.5986    0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271    2.3373    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9516   -1.9058   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8880    2.0386    0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4595   -2.1959   -0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8106    0.5304    0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6363   -1.1894    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -1.6506    0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289   -0.3025    1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254   -0.4820    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66038

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.33
10 0.15
11 0.15
12 0.15
13 0.15
14 0.4
15 0.4
2 -0.9
3 0.1
4 0.1
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 cation
1 2 donor
1 9 hydrophobe
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
000101F600000001

> <PUBCHEM_MMFF94_ENERGY>
32.0417

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18272647961045201656
14325111 11 18411140220966064916
15310529 11 17313385651367850092
16945 1 18272093802805387253
20645464 45 17489861640287603682
21040471 1 18269846323723663444
23235685 24 18342741818720718757
23402655 69 18197766714791652733
23552423 10 17974009753927833420
2748010 2 18053113825951279853
29004967 10 18336559277854453049
369184 2 18334009501810281292
5084963 1 18040154006927818372

> <PUBCHEM_SHAPE_MULTIPOLES>
184.08
4.45
1.33
0.76
1.39
0.1
0.02
-0.58
0.85
-0.15
-0.02
0.35
-0.04
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
360.946

> <PUBCHEM_SHAPE_VOLUME>
111.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM059585: Benzenamine, 4-(methylthio)-

Structure for CHEM059585: Benzenamine, 4-(methylthio)-