ContaminantDB: Showing structure for CHEM043352: Prohexadion

184900
  -OEChem-10101915013D

27 27  0     0  0  0  0  0  0999 V2000
    0.3628    2.2487   -0.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042   -2.2658   -0.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8951    0.5168   -0.6862 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9794   -0.0028   -1.4323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1044   -0.5995   -1.5481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675   -0.0456    0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8137    0.0318    0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4191    1.2586    1.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3510   -1.2913    1.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0509    1.2568    0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0239   -1.2560    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0506    0.0420   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6862   -0.0903   -0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702    0.1101    0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5696    0.0863   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0473   -0.0710    1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1217    0.0784    1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2710    1.4134    2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9857    2.1137    0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8701   -2.1942    0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2061   -1.3791    2.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3828    1.0328    1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4226   -0.7451    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4992    0.1341    0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5494    0.9369   -1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5842   -0.8302   -0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2506    0.4997   -1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
184900

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.45
11 0.45
12 0.45
13 0.66
14 0.06
2 -0.57
27 0.5
3 -0.65
4 -0.57
5 -0.57
6 0.06
7 0.18
8 0.06
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 anion
3 3 5 13 anion
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
13

> <PUBCHEM_CONFORMER_ID>
0002D24400000001

> <PUBCHEM_MMFF94_ENERGY>
18.6285

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.73

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 18261109639206006367
11132069 177 17989197170925090264
12423570 1 17120863085542891563
13024252 1 13190341300685440019
13571099 22 17749387036297770442
14614273 12 18190744137185643684
14911166 2 18408601474292284385
14943859 89 16225761917499420689
14993402 34 18408040727926104816
15207287 21 18060701693434514022
15775835 57 17603585244138870798
16945 1 18339377300370860601
187816 3 18410571790444294404
200 152 15913327987806591450
20528008 55 18342173406091240488
20645476 183 17531250599178262146
20653085 51 16298676061186433604
21501502 16 18053947251586367202
22802520 49 17984167901328326046
23402539 116 18343576348357359238
23419403 2 16626855139223617907
23559900 14 18409449211618089344
25 1 18188201018825739649
2748010 2 18121504814903757585
3250762 1 17760645171592343497
353137 74 18189894227724465745
4175511 318 17530966899445109798
5084963 1 17386857277430591883
528886 8 18409444782578321059
81228 2 18268725912970245848

> <PUBCHEM_SHAPE_MULTIPOLES>
279.35
5.73
1.63
1.18
3.89
0.04
0.2
-0.42
1.43
-0.25
-0.21
-0.46
0.08
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
573.087

> <PUBCHEM_SHAPE_VOLUME>
158.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043352: Prohexadion

Structure for CHEM043352: Prohexadion