ContaminantDB: Showing structure for CHEM020037: Doranidazole

164486
  -OEChem-10091914363D

30 30  0     1  0  0  0  0  0999 V2000
    0.5756    0.3736    0.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662   -0.2717   -0.1695 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4513    2.0581   -1.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4795   -2.3723    1.5019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4229   -1.8365   -1.3724 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2489   -1.6896   -1.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7056    0.8519    0.1345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6561    0.0060    0.7428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4160   -1.2689   -0.8587 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8590    0.4742   -0.3770 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8897   -0.2842    0.4719 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2015    1.9524   -0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970   -1.7448    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4281    0.9950   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5946   -0.1683   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2191    1.7345    1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4285    1.1906    1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8230    0.0007   -1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0069    0.1929    1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4980    2.5158   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2770    2.4582    0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243   -1.8481    1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738   -2.2869   -0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926    0.5799   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930    2.0769   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893    0.6449   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071    2.6388    1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503    1.6397   -2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1464    1.5914    2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830   -1.9129    2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 26  1  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 15  2  0  0  0  0
  8 17  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 29  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
164486

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.28
14 0.54
15 0.27
16 -0.3
17 0.08
2 -0.68
26 0.4
27 0.15
28 0.4
29 0.15
3 -0.68
30 0.4
4 -0.68
5 -0.52
6 -0.52
7 0.05
8 -0.57
9 0.96

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
4 7 8 9 15 cation
5 7 8 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0002828600000001

> <PUBCHEM_MMFF94_ENERGY>
41.2503

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.932

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18124000581661264185
12251169 10 18342179933840240913
12553582 1 18187925002810738034
12932764 1 18408326583500815468
13296908 3 16225766328372928309
13538477 17 18273218624691626589
15279307 12 18338243781165634998
15375462 189 18408324363302975096
15669948 3 18059581329587450693
15842332 3 18412548720935935821
16752209 62 17846492664731089727
19050596 39 18411422834140881136
19422 9 18341335573402936980
20442098 301 18343018861391478086
20645477 70 17748819726451292658
212916 134 17273134588375905601
22445834 79 18409168783558286024
2255824 54 18188217588983797044
23402539 116 17560795512378948061
23463225 33 18411140194990324885
23557571 272 15841548600364958667
23559900 14 17418105286471061316
23598291 2 18411425024637447372
23598294 1 17916876836378357519
2748010 2 17332813742678792445
312423 11 18411986887684652078
474 4 18042976560941126436
5706482 22 17845369952032637881
58051976 100 18335143055428272221
603831 33 18198338648708322564
6992083 37 18267582403501823272
7097593 13 18339641123011015442
7615 1 18412819200822723021
77492 1 18411702101330152681

> <PUBCHEM_SHAPE_MULTIPOLES>
299.69
7.61
2.34
1.27
1.42
0.4
-0.08
0.99
-1.12
0.98
0.18
-0.31
0.27
-2.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
606.247

> <PUBCHEM_SHAPE_VOLUME>
174.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM020037: Doranidazole

Structure for CHEM020037: Doranidazole