ContaminantDB: Showing structure for CHEM056853: (1,1'-Biphenyl)-3-ol, 2',5'-dichloro-

92346
  -OEChem-09162623573D

23 24  0     0  0  0  0  0  0999 V2000
    0.3266    2.8155   -0.1481 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8416   -2.3382   -0.0031 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7375   -0.5838   -1.8065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7544   -0.0477    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744    0.1096    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5668   -0.2423   -0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194   -0.0057    1.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643    1.3626   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4750   -1.0347    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444   -0.3946   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6971   -0.1577    1.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -0.9270   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6466    1.4705   -0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5096   -0.3521    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432    0.3257   -0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1364   -0.2766   -1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235   -2.0150    0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    0.1452    2.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1372   -0.1246    2.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1195    2.4389   -0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5814   -0.4691    0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5190    0.4249   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6610   -0.6695   -1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  7 18  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92346

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
3
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
10 0.08
11 -0.15
12 0.18
13 -0.15
14 -0.15
15 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.15
23 0.45
3 -0.53
6 -0.15
7 -0.15
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 donor
6 4 6 7 10 11 14 rings
6 5 8 9 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000168BA00000001

> <PUBCHEM_MMFF94_ENERGY>
43.1303

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17630014149275430889
11769659 78 17917986174569670431
12236239 1 17846505845647883267
124424 183 17603573162591208576
12553582 1 18338807693529938158
12932764 1 17917999385894373896
13134695 92 18409444795563852428
13296908 3 17967257498270969498
13581323 91 16271928215968588751
14144814 61 18272938240583530259
14576447 43 18200584933900291270
15219456 202 17749392610648264784
16945 1 18337959007601559712
1813 80 18127713547155873230
18186145 218 17385723564962309363
19049666 15 17676200247743818609
19422 9 17917714603771837071
200 152 18342734104943721747
20201158 50 18040716978329540082
20279233 1 17603584157549139850
20361792 2 18412830153084065558
20645477 70 18334289860016835054
20715346 28 17531533186340141787
21639500 275 18265897054050597925
22112679 90 17560532766910492745
2255824 54 18198910386608157164
22802520 49 17749387040081190821
23175994 123 18041288685563165172
232386 152 16702019815972064053
23526113 38 18040423408551064841
23559900 14 16805599244954116618
23598291 2 18131638880327422742
2748010 2 18265327305860097572
474 4 17842830303289865768
6049 1 17386017199165631725
63268167 104 18339926020944818144
6992083 37 17988371377304547289
7615 1 17918277562399472281
77492 1 17846506949480839113
81228 2 18044374920646075312

> <PUBCHEM_SHAPE_MULTIPOLES>
306.56
6.69
2.04
1.23
0.22
1.04
-0.04
-3.22
0.82
-2.21
0.12
1.6
-0.2
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
649.064

> <PUBCHEM_SHAPE_VOLUME>
173.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM056853: (1,1'-Biphenyl)-3-ol, 2',5'-dichloro-

Structure for CHEM056853: (1,1'-Biphenyl)-3-ol, 2',5'-dichloro-