ContaminantDB: Showing structure for CHEM018623: Edoxudine

66377
  -OEChem-10131908523D

34 35  0     1  0  0  0  0  0999 V2000
    1.7099    0.2976    0.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1794   -1.2388    0.0163 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0643    3.0208    0.4129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042   -3.0846    0.5032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1895   -0.3439   -0.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1912   -0.8102    0.1762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833   -1.7064    0.0607 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268   -0.9083    0.3631 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2827   -0.3697   -0.6719 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9824   -1.0906   -0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    0.7701    0.2445 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4497    2.0229   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385    0.4369   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -1.9489    0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0431    0.6655   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9813   -0.4857   -0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116    2.0169   -0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9924    2.7564    0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4548   -1.7329    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871   -0.0281   -1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574   -0.6043   -1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009   -2.1494   -1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287    1.0147    0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271    1.8506   -1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3013    2.4068   -1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685    1.2798   -0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3785   -1.9817   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9999   -2.5120    0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762    2.6181   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4813    1.9391   -1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8201    3.8109   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3965    3.7439    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250    2.9016    1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7564    2.2114    1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 27  1  0  0  0  0
  3 12  1  0  0  0  0
  3 31  1  0  0  0  0
  4 14  2  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66377

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
32
13
16
34
12
29
31
9
3
19
35
20
24
18
17
8
14
28
15
23
7
33
25
10
21
36
26
30
4
27
11
2
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
11 0.28
12 0.28
13 -0.04
14 0.69
15 -0.12
16 0.62
17 0.14
2 -0.68
26 0.15
27 0.4
28 0.37
3 -0.68
31 0.4
4 -0.57
5 -0.57
6 -0.47
7 -0.49
8 0.58
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 7 donor
5 1 8 9 10 11 rings
6 6 7 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0001034900000001

> <PUBCHEM_MMFF94_ENERGY>
39.3946

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.827

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18339359768282774468
10967382 1 18049442848631229021
12173636 292 18410008857950291543
12403259 226 18408318873933889583
12403260 363 18410564085252113311
13140716 1 18192153917330088819
13764800 53 17968666037296492403
14250199 8 18412543244979169317
14648413 74 18339363067149934728
15375462 6 18050570943503905798
15442244 35 18409446960448538632
15775835 57 18041846082113264772
16945 1 18409166644664871410
17802600 8 18408317787328347164
18186145 218 18341332176078680373
18219364 16 18117561730242379357
20510252 161 18411420656866482849
20871999 31 18338533958131255022
21501502 16 18338802320282549804
21524375 3 18187646847548367379
22802520 49 18339933730532440194
2334 1 18409728465242451333
23402539 116 18198053691082885830
23557571 272 17975987766793223526
23558518 356 18334862748476697321
23559900 14 18340763832047333290
238 59 17394691053245325477
25 1 18122347882571359271
2748010 2 17403730541900335217
3084891 72 18123469376279826850
3286 77 18408037412142709492
350125 39 18409454674020242465
58051976 378 18412820296234517071
7364860 26 18341048631423631124
74978 22 18408322202892285466
7832392 63 18196935470034580621
81228 2 18042972166920115563
93112 12 18410014377030953766
9709674 26 18341054115691056814

> <PUBCHEM_SHAPE_MULTIPOLES>
331.12
6.53
3.08
0.82
0.21
0.85
-0.03
1.34
-0.65
-0.82
0.5
0.13
0.09
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
690.15

> <PUBCHEM_SHAPE_VOLUME>
188.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM018623: Edoxudine

Structure for CHEM018623: Edoxudine