SynCED: Showing structure for CHEM056901: (1,1'-Biphenyl)-4,4'-diol, 2,3,5,6-tetrachloro-

180912
  -OEChem-09172601013D

24 25  0     0  0  0  0  0  0999 V2000
   -0.0764   -2.7154    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0788    2.7165    0.0009 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2531    2.6885    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2509   -2.6900   -0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4094   -0.0010   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3545   -0.0012   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2429    0.0002    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9503   -1.2079    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9512    1.2080    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9011    0.0019   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9015   -0.0003    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3460    1.2076    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3451   -1.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0430   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2960    0.0015   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2964   -0.0006    1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9936    0.0003   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3727    0.0026   -2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736   -0.0013    2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274    0.0019   -2.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8343   -0.0018    2.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7185    0.9213   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6696   -0.0007   -0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 23  1  0  0  0  0
  6 18  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 11 16  1  0  0  0  0
 11 19  1  0  0  0  0
 12 17  2  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
180912

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.18
11 -0.15
12 -0.15
13 0.18
14 0.18
15 0.08
16 -0.15
17 -0.15
18 0.08
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.15
23 0.45
24 0.45
3 -0.18
4 -0.18
5 -0.53
6 -0.53
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 donor
1 6 donor
6 7 9 10 13 14 15 rings
6 8 11 12 16 17 18 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>
4

> <PUBCHEM_CONFORMER_ID>
0002C2B000000001

> <PUBCHEM_MMFF94_ENERGY>
54.6826

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18122344850826303175
10493431 412 18197789804156105689
10498660 4 18338517417685196716
10967382 1 18410575042125012007
11132069 177 18411420613663576047
12236239 1 17676487246269848936
12390115 104 18056774143511440905
12500047 106 18340482266433048404
12553582 1 18264208174610989699
13103583 49 17536916439132569643
13140716 1 18267028443679545001
13538477 17 18114178670075111658
13581323 91 18409443687625443290
14614273 12 18188486866021174805
14790565 3 18338813229864478849
15042514 8 18337397166145794411
15219456 202 17846781767537796446
16752209 62 18336538395686874339
16945 1 18410575089612115459
17804303 29 18341612667739813571
18175812 5 17775000228148847100
18186145 218 17846222107270951904
19049666 15 17845663521183696774
200 152 16515398577649772820
20028762 73 17985272026411244775
20279233 1 17775007894644456046
20510252 161 18271527502830638553
20600515 1 18342183249856226164
20645476 183 17749390394593235931
20871999 31 18411425037516892412
21267235 1 18335430074964947858
2297311 6 18341906190416352660
23175994 123 17060627702546164048
23184049 29 18194117653918806827
2334 1 17978228593487427393
23366157 5 17754172303716983117
23402539 116 18341325665077064998
23526113 38 17632301116713461870
23557571 272 18272937102807853292
23559900 14 18200035032811648670
23598291 2 17822018652593307982
23598294 1 18336253592089111970
2748010 2 18122337154428752077
43471831 8 18335417903049184915
474 4 17096941380715045020
573450 72 18261383434717882034
5902787 121 18337388373882814297
59755656 215 18339081471471567726
69090 78 17561358500274788943
7364860 26 17838052606964637030
77492 1 17676205775551175808
81228 2 18270418095497992177
9709674 26 18272095946300491158

> <PUBCHEM_SHAPE_MULTIPOLES>
366.17
7.69
2.73
0.94
4.83
0
0
0
0
-3.41
0
0.85
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
763.948

> <PUBCHEM_SHAPE_VOLUME>
211.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D SDF PDB SMILES InChI

Showing structure for CHEM056901: (1,1'-Biphenyl)-4,4'-diol, 2,3,5,6-tetrachloro-

Structure for CHEM056901: (1,1'-Biphenyl)-4,4'-diol, 2,3,5,6-tetrachloro-

Structure