ContaminantDB: Showing structure for CHEM006091: 4-(P-HYDROXYPHENYL)-2-BUTANONE

21648
  -OEChem-09042105363D

24 24  0     0  0  0  0  0  0999 V2000
    3.8728    0.0829    1.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4040   -0.0333   -0.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858    0.0474    0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629   -0.0178   -0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803    0.0258    0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    1.2220    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -1.1904    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452   -0.0059   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4034    1.2020   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984   -1.2106    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0796   -0.0143   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3862   -0.1080   -1.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3149    0.9529    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186   -0.7901    1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7576    0.8381   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7517   -0.9350   -1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279    2.1742    0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5188   -2.1273    0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225    2.1409   -0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9196   -2.1612   -0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4206   -0.0860   -0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2133   -1.0493   -1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253    0.7374   -1.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7122    0.8812   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  2  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21648

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
2
6
8
10
3
12
7
9
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 -0.15
11 0.08
12 0.06
17 0.15
18 0.15
19 0.15
2 -0.53
20 0.15
24 0.45
3 0.14
4 0.06
5 -0.14
6 -0.15
7 -0.15
8 0.45
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 donor
6 5 6 7 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0000549000000001

> <PUBCHEM_MMFF94_ENERGY>
22.6448

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16702301260678301347
13024252 1 17458347450965735731
13296908 3 17418095403919734704
14911166 2 18410002252723139253
14943859 89 16153707635012977873
14993402 34 18040155119208212701
15775835 57 17022905661672649502
18186145 218 18060140907986172528
200 152 15985105188993897518
20201158 50 17989209243693108750
20279233 1 17917712413902797498
20281407 28 18060142063184766298
20645476 183 17748827449108913763
20645477 70 16773802463763386438
21119208 17 18186240632173725686
22485316 2 16487252175089846870
22926399 37 16588029025703968197
23048698 100 16660362567549286176
23402539 116 18340475712508146829
23557571 272 18130235864857222092
23559900 14 18342175579550180042
2748010 2 18048866692149166883
4175511 318 18187076256905902423
57812782 119 18202562882546549012

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
7.96
1.11
0.94
4.71
0
-0.05
-0.11
-2.14
-0.88
0.04
0.81
-0.01
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
479.465

> <PUBCHEM_SHAPE_VOLUME>
136.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006091: 4-(P-HYDROXYPHENYL)-2-BUTANONE

Structure for CHEM006091: 4-(P-HYDROXYPHENYL)-2-BUTANONE