ContaminantDB: Showing structure for CHEM045786: 6-Methylthioguanin

70976
  -OEChem-10101916413D

19 20  0     0  0  0  0  0  0999 V2000
    1.8714   -2.0407    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4318   -1.7232   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6524    0.1419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7871    1.7011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010    0.6223    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883    2.9544   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5348   -0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    0.4541    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436   -0.6095   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6866   -1.1736   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5632    1.6865    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420   -1.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130   -2.7107   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773   -1.7855   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2776   -2.1291    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964   -0.7102    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965   -0.7105   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184    3.7891   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973    3.0104   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  2  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70976

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.33
10 0.04
11 0.72
12 0.23
13 0.27
14 0.15
18 0.4
19 0.4
2 0.03
3 -0.57
4 -0.57
5 -0.62
6 -0.9
7 -0.15
8 0.48
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
0001154000000001

> <PUBCHEM_MMFF94_ENERGY>
23.3384

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.727

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17978228584217192932
12716758 59 17548419202779121414
16945 1 18338516455743799941
193761 8 18410575102006900645
20645477 70 18120924264792224183
20871998 184 18057036904835296078
20871998 22 18270692960530720119
21040471 1 17474108082055145601
23552423 10 18265616665842758719
23559900 14 17981036419968492438
241688 4 18266458702602178401
2748010 2 18267297634263863724
3071541 158 18260827085644028012
7364860 26 18269273632932023344
81228 2 18050576136018938546

> <PUBCHEM_SHAPE_MULTIPOLES>
225.9
3.96
2.68
0.59
1.85
1.86
0
-2.4
0
0.45
0
0.04
-0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
474.653

> <PUBCHEM_SHAPE_VOLUME>
130.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045786: 6-Methylthioguanin

Structure for CHEM045786: 6-Methylthioguanin