T3DB: Showing structure for T3D1782: Bromodeoxyuridine

236184
  -OEChem-10171908323D

28 29  0     1  0  0  0  0  0999 V2000
   -2.5877    2.9216    0.8948 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5102    0.2986   -0.8126 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4932   -0.7655    1.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597    2.1457   -1.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3973   -2.6291   -0.8960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4937    0.5851    0.2027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084   -0.5293   -0.2488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280   -1.0130   -0.3433 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8400   -0.8856    0.7372 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7786   -0.8634   -0.3901 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4097   -1.3393    0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481    0.4574    0.0511 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8505    0.8956   -0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6193   -1.4751   -0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9415    0.7541    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1951    1.1887    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190    0.2535    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875   -1.5945    0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999   -1.6244   -1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3153   -2.4202    1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9592   -0.8645    1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3990    1.2427    0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0722    0.1845   -1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7394    1.0101   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775   -0.3975    1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1182    1.4267    0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6722   -1.6779   -0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654    2.0307   -1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  2  0  0  0  0
  6 17  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
236184

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
50
18
19
59
70
27
53
42
43
49
45
69
36
5
41
4
30
12
32
68
51
57
34
44
40
3
58
52
9
21
67
28
61
38
54
8
22
1
48
14
20
56
25
66
24
10
6
47
17
65
63
33
26
60
37
55
7
46
15
31
64
39
62
16
35
11
29
23
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.11
10 0.58
12 0.28
13 0.28
14 0.69
15 -0.04
16 0.12
17 0.62
2 -0.56
25 0.4
26 0.15
27 0.37
28 0.4
3 -0.68
4 -0.68
5 -0.57
6 -0.57
7 -0.47
8 -0.49
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 8 donor
5 2 9 10 11 12 rings
6 7 8 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
00039A9800000002

> <PUBCHEM_MMFF94_ENERGY>
40.8271

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.826

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18343584070492610877
11132069 177 17989199339851835091
11640471 11 18188223077524818020
12173636 292 18272365348076347949
12251169 10 18336255752526415194
12553582 1 17766833201760123615
13538477 17 18410568521995482590
13965767 371 17618503177466112680
14739800 52 18199170954117049624
14787075 74 17826247464518804907
15279307 12 18408321090364250730
15342168 16 17169001143215202044
15669948 3 18270677683379287303
15775835 57 18335425685545275164
16752209 62 18201434744903878825
16945 1 18273208720597054327
17846911 113 18130498657216233811
1813 80 17679298564870503834
201361 129 18260271819893280200
20510252 161 18060140890954165473
20559304 39 18409727322970626064
20715895 44 17829598467103227981
21524375 3 18199183993125439347
2255824 54 17967248681362688834
23048698 100 17967532354650212497
23402539 116 18058711547375904237
23557571 272 17130696369869341658
23559900 14 18059862723044289574
23598291 2 18334289847353271406
23598294 1 18269271429630118523
2748010 2 17911811171829737357
4340502 62 17095530621322811737
474 4 17677340561919973372
53812653 8 18413395319409442565
7097593 13 18118389658076332386
7615 1 18262504966510992068
77492 1 18261667147035118886
88987 49 18131343137780720846
9981440 41 17471859573025666624

> <PUBCHEM_SHAPE_MULTIPOLES>
316.49
7.27
2.48
1.16
0.65
0.71
0.29
2.87
0.36
-1.37
-0.25
1.25
0.09
-1.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
650.433

> <PUBCHEM_SHAPE_VOLUME>
185

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D1782: Bromodeoxyuridine

Structure for T3D1782: Bromodeoxyuridine