ContaminantDB: Showing structure for CHEM056613: (1,1'-Biphenyl)-4-ol, 2,2',5'-trichloro-

119106
  -OEChem-09162619273D

23 24  0     0  0  0  0  0  0999 V2000
   -0.6302   -0.0485    2.5874 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4869    2.8237   -0.1395 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9417   -2.3722   -0.1272 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7680   -0.4814   -0.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6432   -0.0466   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7997    0.1042   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813   -0.1256    1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2913   -0.1134   -1.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4077    1.3596   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5831   -1.0499   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7675   -0.2712    0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775   -0.2592   -1.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156   -0.3381   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743   -0.9488   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7989    1.4608   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5821    0.3067   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333   -0.0536   -2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1136   -2.0321   -0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3468   -0.3333    1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1768   -0.3108   -2.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2889    2.4311   -0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6650    0.4007   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1164   -0.5191    0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 17  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
119106

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 0.08
14 0.18
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 -0.18
4 -0.53
7 0.18
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
0001D14200000001

> <PUBCHEM_MMFF94_ENERGY>
45.1437

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18408603694953952396
12236239 1 17775570857271594182
13134695 92 18410852174684402732
13296909 8 16701173058822053594
13538477 17 17346314968126345391
13581323 91 16343706516873211918
14115302 16 17560517425677402663
14817 1 8235460684864275744
15219456 202 17895196661500973980
15375462 175 15719387347881007577
15375462 189 17561081453340788299
15375462 478 17632297852179302437
16945 1 18337670939855324452
1813 80 18058183734755933022
18186145 218 17458621181594211285
19049666 15 17749380430179139508
19765921 60 17054141889106344096
200 152 18343580728823256271
20201158 50 18040436602917230674
20279233 1 17676489466710068250
20361792 2 18341892957289784838
20559304 39 17060625486211105074
20600515 1 15339112451185113275
20645476 183 17845372326864755471
20645477 70 18408319973667498718
20671657 53 18412827953992270774
21296965 67 18339638941320466892
23175994 123 18186807958762339556
232386 152 16486969648072989045
23419403 2 13783020892949148712
23493267 7 13623534532802151241
23526113 38 17967253113288682576
23557571 272 16877940538497999636
23559900 14 16732988622321442154
23728640 28 15670696175330347395
2748010 2 18267011762005819068
3286 77 18333732424890761439
474 4 17771054179880920624
4990 188 17822004324614270747
633830 44 17385715907420846847
69090 78 17968372455028643659
77492 1 17775571956756854612
81228 2 18042687196151794868
90316 7 16343426107043272539

> <PUBCHEM_SHAPE_MULTIPOLES>
329.01
6.8
1.95
1.47
1.34
0.94
-0.9
-3.18
1.17
-2.28
0.17
1.14
-0.13
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
689.338

> <PUBCHEM_SHAPE_VOLUME>
189.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM056613: (1,1'-Biphenyl)-4-ol, 2,2',5'-trichloro-

Structure for CHEM056613: (1,1'-Biphenyl)-4-ol, 2,2',5'-trichloro-