ContaminantDB: Showing structure for CHEM019100: Alovudine

33039
  -OEChem-10131907263D

30 31  0     1  0  0  0  0  0999 V2000
   -3.6343    1.6876   -0.0777 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5890   -0.1968    0.9586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021   -2.8184    0.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788    2.7951    0.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3610   -0.4729   -0.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747    0.5808    0.1734 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    1.1553    0.0881 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192    0.8886    0.3011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6050    1.0856   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146    0.6592   -0.7237 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8222   -0.4745    0.2670 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6875   -1.8348   -0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273   -0.7417   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355    1.5993    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911   -1.1631   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810   -0.1524   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4694   -2.5969   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0506    1.7793    0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787    0.4334   -1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5302    2.1205   -1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6158    0.4035   -1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6178   -0.4964    1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405   -1.8804   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5997   -2.0775   -0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369   -1.4771   -0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784    1.8685    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4278   -3.6769    0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5928   -3.2532   -0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191   -2.9320    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0026   -2.7295   -1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 27  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 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
33039

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
13
9
14
12
15
6
2
4
8
10
5
7
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.34
10 0.34
11 0.28
12 0.28
13 -0.04
14 0.69
15 -0.12
16 0.62
17 0.14
2 -0.56
25 0.15
26 0.37
27 0.4
3 -0.68
4 -0.57
5 -0.57
6 -0.47
7 -0.49
8 0.58

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0000810F00000001

> <PUBCHEM_MMFF94_ENERGY>
36.3346

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.601

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409724097165759213
10616163 171 18411702109873056471
10967382 1 18339360743071526102
11132069 177 18410569591879981402
12500047 106 18335415738527481901
12553582 1 17909281191069033790
12932764 1 17604137169048575289
13380535 21 18409454695489492445
14115302 16 18261684674659445789
14178342 30 18341040874269544544
14965852 173 18410574015501240749
15219456 202 18409445929266296337
15375462 6 18193837282595931493
16945 1 18411982450983311816
17834074 16 18410012160674789663
17990270 104 18410852183142065522
19107657 46 18411699872411028726
200 152 17988916782274256141
20201158 50 18409446951547387146
20645477 70 18060414699166216140
21501502 16 18335702792534983981
221490 88 18265901430970269818
22213442 358 18411701001950348270
23559900 14 18339913930648946105
2748010 2 18194394722027236044
2871803 45 18264480870516382647
3312278 4 18413392016442402992
34934 24 18339635642748725218
5493415 88 18412543249437510904
58051976 378 18051410974487510180
69090 78 18336541638866841061
7364860 26 18270114746448002200
74978 22 18411980252229055633
81228 2 17697044634754433488
8809292 202 18334577966254083354
93112 12 18410570695454591277
9709674 26 18411982472706464551

> <PUBCHEM_SHAPE_MULTIPOLES>
309.14
6.33
2.69
0.79
1.08
0.74
0.05
1.18
0.57
-0.09
-0.17
-0.33
-0.01
0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
651.317

> <PUBCHEM_SHAPE_VOLUME>
174.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM019100: Alovudine

Structure for CHEM019100: Alovudine