ContaminantDB: Showing structure for CHEM019669: 2-Hydroxy-5-methylbenzophenone

73851
  -OEChem-10091914243D

28 29  0     0  0  0  0  0  0999 V2000
    0.7905    2.2987    1.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450    1.3336   -1.9251 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9541    0.3489   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8941   -1.0337   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321   -0.7611   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3955    0.6232   -0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4694    1.2005    0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6169    0.0906   -0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4438   -0.1892    0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314    0.9279    1.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569   -2.2269   -0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5549   -0.7082    0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8507    0.3785   -0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266   -1.2192    1.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0224   -0.1324   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9603   -0.9313    0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1990   -1.4133   -1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.3897    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724    1.5777    1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2779   -1.9622   -1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041   -2.6175    0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9812   -3.0387   -1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167   -0.9569    1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267    0.9981   -1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6788   -1.8412    2.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9833    0.0916   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8726   -1.3290    1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3276    2.7600    1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 28  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73851

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.53
10 -0.15
11 0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.15
18 0.15
19 0.15
2 -0.57
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
3 0.09
4 -0.14
5 -0.15
6 0.4
7 0.08
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 acceptor
6 3 4 5 7 9 10 rings
6 8 12 13 14 15 16 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>
5

> <PUBCHEM_CONFORMER_ID>
0001207B00000001

> <PUBCHEM_MMFF94_ENERGY>
52.5952

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 17022913345195198839
10751810 167 16008468737690583563
11471102 22 18202559583953650008
11640471 11 16199298979011184944
11715629 250 10447932745872032443
12202030 40 18334012770206735478
12236239 1 16415756448768514006
12251169 10 17917710240163951695
12346177 29 17968085478473120319
13296908 3 17894910767192780803
13538477 17 15697420247808237052
13583140 156 17488731419670061179
14115302 16 14851881478069294001
14252887 29 18272365361246131954
14289901 80 18130502041471095531
14386348 63 18334013886803403826
15219456 202 18335978756989526048
15375462 175 17241034414721326817
15375462 478 17132117918160555785
15501101 241 18411136973865235780
15775835 57 15625945377784796699
16752209 62 16516225385162075213
16945 1 18200875192032237796
17357990 137 15769503130740347120
17804303 29 18186242831539865915
19049666 15 18265041449410037873
19422 9 14634865332161758105
19862831 5 14706927332535581130
200 152 17703781518886595831
20279233 1 18334853935103709043
20281407 28 18113903736354678786
20645477 70 18200864102326583174
20871999 31 17167870742103615479
22112679 90 15647604550166841868
23048698 100 17131829884610580330
232386 152 16515954986368041537
23382010 3 13335318523031000028
23557571 272 17894623730613600780
23559900 14 17895471428345631302
3082319 5 13767921325777219903
31174 14 18271800242101993888
3286 77 18343021086110749423
474 4 16771239643671649496
568465 68 18410855486125027106
7364860 26 17606695878709340037
77492 1 16415470579913730580
81228 2 17968374520612689581

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
7.09
1.74
1.38
2.16
0.03
0.1
-3.23
-0.87
-1.32
-0.12
0.24
0.22
1.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
691.058

> <PUBCHEM_SHAPE_VOLUME>
173.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM019669: 2-Hydroxy-5-methylbenzophenone

Structure for CHEM019669: 2-Hydroxy-5-methylbenzophenone