ContaminantDB: Showing structure for CHEM060671: 5-Butyl-2-mercapto-6-(methoxymethyl)pyrimidin-4-ol

2730411
  -OEChem-09192612583D

31 31  0     0  0  0  0  0  0999 V2000
    4.2230   -0.8437    0.7040 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646    2.8346    0.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189   -2.8825   -0.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100    0.4475   -0.0382 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058   -1.8648    0.2038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5566   -0.5302   -0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4857   -0.3429    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141   -0.5168   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848    0.5670   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9490   -0.3270   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653   -1.8620   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2574    1.9816   -0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8852   -0.1037    1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   -0.7473    0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862    4.1902    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401    0.2600   -1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004   -1.4610   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3331   -1.1517    1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519    0.5967    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1071    0.4683   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2015   -1.2764   -0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324    2.0787   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556    2.2903   -1.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5680    1.2959    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9258   -0.0974    0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6810    0.8550    1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7752   -0.8985    1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2268   -2.7608    0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7780    4.5498   -0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8126    4.7969    0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7031    4.2923    0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  2  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2730411

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
33
20
40
23
45
41
16
15
21
10
47
44
27
35
38
31
43
24
25
28
34
32
30
3
4
39
13
46
11
26
12
7
36
8
22
37
14
9
29
5
42
2
17
19
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.38
11 0.62
12 0.42
14 0.5
15 0.28
2 -0.56
24 0.37
28 0.37
3 -0.57
4 -0.54
5 -0.49
6 0.14
8 -0.12
9 -0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
6 4 5 8 9 11 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0029A9AB00000001

> <PUBCHEM_MMFF94_ENERGY>
19.7987

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.564

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410011018208461031
108231 29 18334853918050368906
13132413 78 18343018865639290965
13140716 1 18265336295020952243
13965767 371 17196044465193118241
14252887 29 18340773637014948210
14790565 3 18410584997928458156
15490181 7 17616832353482771495
16945 1 18337657728604376982
17041 49 18412552019977149921
18785283 64 18117003397257261001
193761 8 17833263503934283958
20510252 161 18269542850646960992
20671657 1 18194122056097073405
20871998 22 18267591203916381614
21041028 32 18410012109151415693
21061003 4 18335692841248564805
21501502 16 18049439537037786479
21524375 3 17623856025593492037
23402539 116 18200297871313676510
23558518 356 17400366040556227436
2748010 2 17906999700346560294
305870 269 17905888432950313125
3071541 12 18122904497617168404
3286 77 18187649154299025399
568465 68 17822591437932581955
57426455 70 18409444778267678610
58734985 188 18409165515151490157
589210 1 17834390503183871238
5939293 188 18340492260832554277
59554788 170 18127698132249690198
81228 2 17684382658722227829

> <PUBCHEM_SHAPE_MULTIPOLES>
290.84
6.47
3.56
0.86
4.99
4.78
-0.04
-2.8
-2.76
-1.38
-0.06
0.29
-0.01
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
567.739

> <PUBCHEM_SHAPE_VOLUME>
177.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM060671: 5-Butyl-2-mercapto-6-(methoxymethyl)pyrimidin-4-ol

Structure for CHEM060671: 5-Butyl-2-mercapto-6-(methoxymethyl)pyrimidin-4-ol