ContaminantDB: Showing structure for CHEM043822: 1-Hydroxy Ibuprofen

1580153
  -OEChem-10101915183D

34 34  0     0  0  0  0  0  0999 V2000
    1.2078   -0.6257    0.9469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    1.7360    0.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8840    0.2538   -0.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4765   -0.4442    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5289   -0.9556   -0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440   -1.1564    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117   -0.6483    0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316    0.5373    0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8454   -0.2120   -0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7173   -1.8697    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738    0.5011    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7877   -0.7207   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0593   -1.9059   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2142    2.6943   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0062    3.5746   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1865   -0.7586   -0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8216   -0.5764    1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298    0.6353    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1711   -0.8338   -1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6974   -2.0267   -0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -1.0169   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2610   -2.2298    0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7165    0.8587   -0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2476   -0.3375    0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5848   -0.5950   -1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1642   -2.8009    0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7371    1.4285    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240   -2.8657   -0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1717    2.1997   -1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224    3.3048   -0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530    4.3309   -0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    4.0779    0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9213    2.9739   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6158   -1.7538   -0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1580153

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 -0.15
11 -0.15
12 0.09
13 -0.15
14 0.28
16 0.42
2 -0.36
26 0.15
27 0.15
28 0.15
3 -0.57
34 0.06
6 0.28
7 0.08
8 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 9 hydrophobe
6 7 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00181C7900000001

> <PUBCHEM_MMFF94_ENERGY>
43.4496

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.377

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 5 18123743425236977559
11680986 33 18194680599508682955
14911166 2 18410568492379208335
14993402 34 18410569583190053763
15048467 5 17313100818175165535
15475509 8 18129396903578891877
167882 2 18120375621058296292
16945 1 18263341695208227187
17959699 21 17821730550508576180
187816 3 18333733507075034674
200 152 16630526215570417746
20300324 65 18341337708529262066
20344682 1 17917711279773079358
20871999 31 18337950099855082245
21029758 11 18411699893748779992
21029758 27 18335425672971434283
21339142 51 18334861657423564027
21524375 3 17035579453107255656
22926399 37 17749114383067867062
23352939 185 18272656753144288088
23402539 116 18342454811968750726
23557571 272 18201163148636733812
23558518 356 17613431147464684067
23559900 14 18341890853135689304
2748010 2 18047458204890481755
3071541 12 18265611177122792569
3071541 158 18335414712172865685
3250762 1 17756995875420502579
465052 167 13326562016975625583
532947 4 18124596650708521312
5364581 5 8140077562541721734
68521 5 18337389344498210228
7364860 26 18196648729586071337
81228 2 18268719324347268072

> <PUBCHEM_SHAPE_MULTIPOLES>
311.66
8.92
2.86
0.83
8.06
3.58
0
-3.49
-3.48
0.22
-0.09
0.09
-0.04
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
625.498

> <PUBCHEM_SHAPE_VOLUME>
184.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043822: 1-Hydroxy Ibuprofen

Structure for CHEM043822: 1-Hydroxy Ibuprofen