ContaminantDB: Showing structure for CHEM022021: Hydroxyzileuton

131750722
  -OEChem-09042101043D

29 30  0     1  0  0  0  0  0999 V2000
    0.1548    1.0956    0.8641 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5934   -0.8513   -1.4808 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2362    1.2986   -0.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0379    1.4955    0.7991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8635   -0.1348   -0.3125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4722    1.1045   -1.4068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0371   -0.5696    0.8071 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5914   -0.4033    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6315   -0.8090   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2987   -1.3275    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962    0.5245    0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4331   -2.0057    1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8206   -1.4256   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9046    1.2478    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602    0.6116   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0212   -0.7112   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7954    0.8599   -0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013    0.0485    1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0262   -2.3399   -0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2712   -2.7194    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558   -2.3471    2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961   -2.0504    1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057   -2.4613   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326    2.2837    0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9239   -1.2016   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9789   -0.2437   -1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2724    0.5776   -2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1897    1.8192   -1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0840    2.2029    0.1430 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  5  1  0  0  0  0
  2 26  1  0  0  0  0
  3 15  1  0  0  0  0
  3 29  1  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131750722

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.08
10 -0.15
11 0.04
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 0.69
19 0.15
2 -0.44
23 0.15
24 0.15
25 0.15
26 0.4
27 0.37
28 0.37
29 0.45
3 -0.53
4 -0.57
5 -0.32
6 -0.8
7 0.48
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_CONFORMER_ID>
07DA5B4200000001

> <PUBCHEM_MMFF94_ENERGY>
34.9822

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.432

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18186237338150139349
10498660 4 17895462640810947493
10608611 8 18337393850045283544
11401426 45 18131064944338151584
11471102 20 18343585127455115412
11543360 7 17203319035526789397
12251169 10 11386369235635144521
12363563 72 12679170652904497599
12500047 106 18187083974746160578
12730499 353 18261958445256169843
13296908 3 18411426136896911210
13760787 5 17775015578573070018
14943859 89 17385725781175990305
14993402 34 16917067776205273076
15219456 202 18409174328461584370
15375358 24 18412546505022818610
17959699 21 18339645546748494832
18186145 218 18187086135209428426
19026448 5 14620527722268975386
19784866 34 18261109647273786219
19862831 5 18272934907826117122
200 152 17418094299823041376
20645477 56 18040720272727705027
20645477 70 18130794417128103342
20671657 53 15410884159341044483
20871999 31 17774995821718273023
22854114 59 8430309138978620254
231179 274 17967810522528576288
23402539 116 18343861139328462132
23402655 69 18202566172512713780
23493267 7 18187644747314381746
23557571 272 18041847327717058203
23559900 14 18410579453536791370
25 1 18337671906491887579
296302 2 18334296478713886212
312423 11 12175618533360289035
3545911 37 18408610270285014977
4028521 119 18334850572635069765
4072396 5 18340753876708637602
42 15 7925912586414991460
5104073 3 18407762551647815234
633830 44 18407761434872109798

> <PUBCHEM_SHAPE_MULTIPOLES>
326.13
9.22
1.74
1.08
0.95
0.25
0.13
-3.43
2.2
-0.33
-0.23
-1.01
0.08
0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
685.527

> <PUBCHEM_SHAPE_VOLUME>
186.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM022021: Hydroxyzileuton

Structure for CHEM022021: Hydroxyzileuton