ContaminantDB: Showing structure for CHEM023549: Deoxyeritadenine

5318134
  -OEChem-09042102303D

28 29  0     1  0  0  0  0  0999 V2000
   -3.9150    1.5826    0.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4257   -1.9007   -0.7017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3796   -0.8652    1.0783 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920    0.8904    0.2900 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    1.8915    0.0104 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801   -1.4354    0.2555 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3934   -1.6238   -0.0550 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8126    0.2894   -0.2840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482    0.7391    0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8963    0.6451   -0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4103    0.4883   -0.6931 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1978   -0.1130    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    0.5296    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515    2.0734    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390   -0.2778   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7913   -0.8019    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415   -2.1118    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3014   -0.1569    1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838    1.6026    1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -0.1866   -1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988    1.5618   -1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969    0.5043   -1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4528    3.0323    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8857    1.5253    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0622   -3.1931    0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6155   -0.3183   -0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9239    1.2937   -0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829   -2.7311   -0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 24  1  0  0  0  0
  2 16  1  0  0  0  0
  2 28  1  0  0  0  0
  3 16  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  2  0  0  0  0
  6 12  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8 15  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 16  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 14 23  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5318134

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
48
54
27
9
30
23
31
19
40
25
47
8
44
33
28
51
12
50
42
18
38
22
11
21
52
35
20
43
13
3
24
6
53
10
2
32
26
5
34
14
41
16
29
17
37
46
39
15
4
45
7
49
36

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.68
11 0.34
12 0.11
13 0.23
14 0.04
15 0.41
16 0.66
17 0.47
2 -0.65
23 0.15
24 0.4
25 0.15
26 0.4
27 0.4
28 0.5
3 -0.57
4 0.05
5 -0.57
6 -0.57
7 -0.62
8 -0.9
9 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 8 cation
1 8 donor
3 2 3 16 anion
3 4 5 14 cation
3 4 6 12 cation
3 6 7 17 cation
5 4 5 12 13 14 rings
6 6 7 12 13 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
005125F600000001

> <PUBCHEM_MMFF94_ENERGY>
23.6526

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.569

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18341894121342421319
11471102 20 18410005499159434140
11806522 49 18411699889807078136
13296908 3 18411695487391701269
13705890 14 18334855000582483568
14252887 29 17775008964349593788
14576447 43 18341324574034182350
14965852 173 18412540999143822413
15196674 1 18410292480194677278
15375462 189 18342738528876094243
15477762 27 18410011039809599236
17834074 16 18408603669289578527
18186145 218 17749103375029751057
19107657 46 18412260619003990247
19422 9 18272370914501598005
19433438 38 18040712558671042341
200 152 18272928328326531729
20281475 54 18337388244960072180
20645477 70 18342447137004351535
21267235 1 18411990173466476231
221490 88 18336270144766677722
22485316 2 18410853231087711925
23402539 116 16877937222493148228
23402655 69 18409165472107040725
23557571 272 17313376825595315549
23559900 14 18193266391696626154
2748010 2 18121791783818892264
2838139 119 16154289307340831918
2871803 45 18263067985506150391
3312278 4 18341892957263644737
3323516 105 18335139799584384507
4921388 177 16588317094114763963
5104073 3 18410008797541253016
8809292 202 18187930641833837507
9709674 26 18335422408701837515

> <PUBCHEM_SHAPE_MULTIPOLES>
307.34
8.62
2.1
0.77
3.42
0.23
0
1.83
-0.33
-0.37
0.04
0.5
0.03
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
655.847

> <PUBCHEM_SHAPE_VOLUME>
168.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM023549: Deoxyeritadenine

Structure for CHEM023549: Deoxyeritadenine