ContaminantDB: Showing structure for CHEM045781: 4-chloro-2-hydroxy-4-methoxybenzophenone

66557
  -OEChem-10101916413D

29 30  0     0  0  0  0  0  0999 V2000
    5.4245   -1.8971   -0.3645 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6021   -0.9900   -0.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413    1.4111   -2.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5545    2.4625    0.8580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8808    0.6909    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6633    0.5082    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4508    1.2841    0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640    0.7800   -1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5163    0.0509    1.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3753   -0.4365   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7207    0.2120   -1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7730   -0.5170    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5794   -0.8151   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104    1.0877    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7426   -1.5591   -0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0734    0.3438    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9896   -0.9796   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2149   -1.6368    0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533   -0.0156    2.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1910    0.2746   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2249   -1.0054    1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6329   -1.3094   -0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0056    2.1163    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626   -2.5893   -0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0383    0.8081    0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066    1.7843   -1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6306   -2.5005    1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1831   -2.0186    0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4173   -0.9316    1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  1  0  0  0  0
  3 26  1  0  0  0  0
  4  7  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66557

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.18
10 0.08
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.18
18 0.28
19 0.15
2 -0.36
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.45
3 -0.53
4 -0.57
5 0.09
6 0.09
7 0.4
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 donor
1 4 acceptor
6 5 8 9 10 11 12 rings
6 6 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
000103FD00000002

> <PUBCHEM_MMFF94_ENERGY>
65.8958

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 16732702783304251797
11543360 7 16877955918944658494
12032990 46 18413107243178735312
12236239 1 17060622225966891769
122479 349 10663809789195738632
12251169 10 14620789409840671472
12596602 18 16486972946576828075
13296908 3 18341044134308016136
13544592 145 18260265278721580499
13544653 18 18409174315465607305
14178000 29 18041282183510121999
14350574 20 18411985745914298382
14386348 63 18260548947888574163
15061688 2 9727637198079565725
15375462 189 17346594188276783136
15375462 478 17346885554732189417
16752209 62 16081352073682748653
1813 80 17845949467511831444
19141452 34 18337112380044522283
193927 3 18130232566796891038
19784866 240 18412552006854884183
19862831 5 14490192717170305584
200 152 18343298141682033634
20112054 13 9799684905160885090
20374829 77 18040147422996232667
20645477 70 18336543910545916112
20871999 31 16950279594537909127
21267235 1 18272660034573141830
212916 134 13254800127019734095
21637258 2 18130497600586207279
21713013 43 18187360987404435422
23402539 116 16950552277252347671
23403322 49 18335701585791787050
23557571 272 17676480674828046236
23559900 14 17240484728159730416
2871803 45 18186799171196110786
2916195 48 10663818564009583879
3286 77 18413390955422093481
465052 167 18059017297497664127
474 4 16985443230541065144
5104073 3 18059007277507436930
58807428 26 14836412427840835613
77492 1 16916783028194782272
7970288 3 18272371915293217206
83771 10 18343865506671963696
90316 7 15482670169558872953

> <PUBCHEM_SHAPE_MULTIPOLES>
354.69
9.93
1.87
1.22
0.89
0.15
-0.32
-7.43
0.25
0.79
0.1
-0.89
0.32
1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
760.571

> <PUBCHEM_SHAPE_VOLUME>
198.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045781: 4-chloro-2-hydroxy-4-methoxybenzophenone

Structure for CHEM045781: 4-chloro-2-hydroxy-4-methoxybenzophenone