ContaminantDB: Showing structure for CHEM022624: 8-Hydroxythioguanine

10442362
  -OEChem-10201913263D

17 18  0     0  0  0  0  0  0999 V2000
    0.8371   -3.0174   -0.0009 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7034    0.3143   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581    1.3451   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585   -0.9001    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9307    1.4656   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789   -0.6188    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2353    1.4335   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2794    0.8442    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -0.4942    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4838    0.2601    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754   -1.3287    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0792    0.6963    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878    2.3311   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9692   -1.8636    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9524    2.4782   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1446    0.9842   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159    2.4474   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 10  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10442362

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.38
10 0.69
11 0.58
12 0.55
13 0.37
14 0.37
15 0.4
16 0.4
17 0.4
2 -0.57
3 -0.54
4 -0.54
5 -0.55
6 -0.66
7 -0.85
8 0.21
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 donor
1 7 donor
4 5 6 7 12 cation
5 3 4 8 9 10 rings
6 5 6 8 9 11 12 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>
24

> <PUBCHEM_CONFORMER_ID>
009F567A00000001

> <PUBCHEM_MMFF94_ENERGY>
48.5224

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.902

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410854347948170030
11471102 20 18410569561836458741
13380535 76 18335980943149121771
14325111 11 18410855494514520769
161256 15 18192152602995736324
16945 1 18338516322431002215
17990270 104 18122060901415244923
19021347 11 18410572864170495519
193761 8 17906453225502466788
20201158 50 18335983056415423659
20645476 183 17823995626240233582
20645477 70 18339072680411750615
20871998 184 17766850798388068086
20871998 22 17765716823621319206
21040471 1 18266740371195308320
21501502 16 18195809561848831889
23235685 24 18337103561685086856
23402655 69 18341319030001569261
23463225 33 18334570214296712162
23552423 10 18266181621498460423
241688 4 17329710916612666690
2748010 2 18337399351830012662
528862 383 18335413534977397194
528886 8 18411132584313635729
53812653 166 18271521008987689104
7364860 26 18269835315944250614
81228 2 17617931878217274850

> <PUBCHEM_SHAPE_MULTIPOLES>
220.03
4.13
2.39
0.58
2.08
1.88
0
-1.52
0
-1.61
0
-0.02
0.05
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
467.724

> <PUBCHEM_SHAPE_VOLUME>
124.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM022624: 8-Hydroxythioguanine

Structure for CHEM022624: 8-Hydroxythioguanine