ContaminantDB: Showing structure for CHEM026951: 4'-Hydroxy-2-biphenylcarboxylic acid

2759303
  -OEChem-09042104453D

26 27  0     0  0  0  0  0  0999 V2000
    4.7246    0.0073   -0.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0287    2.7215   -0.5112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1083    2.1840    0.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361   -0.6299    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6010   -0.4660   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6925    0.4724    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688   -1.9205   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770   -0.3502   -1.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109   -0.4232    1.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0747    0.2848    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7509   -2.1081   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626   -0.1915   -1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967   -0.2646    1.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6038   -1.0053    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3726   -0.1488   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1814    1.8379    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200   -2.7928   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387   -0.3806   -2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7997   -0.5117    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7676    1.1208    0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1631   -3.1126   -0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1773   -0.1018   -2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441   -0.2315    2.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6799   -1.1519    0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0245    0.0710   -0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6781    3.6374   -0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 25  1  0  0  0  0
  2 16  1  0  0  0  0
  2 26  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2759303

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.53
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.08
16 0.63
17 0.15
18 0.15
19 0.15
2 -0.65
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.45
26 0.5
3 -0.57
6 0.09
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 acceptor
1 3 acceptor
3 2 3 16 anion
6 4 6 7 10 11 14 rings
6 5 8 9 12 13 15 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>
002A1A8700000001

> <PUBCHEM_MMFF94_ENERGY>
54.7793

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
10989021 7 18196652015415049913
11132069 177 18343308058856368185
11578080 2 17316723785923955436
11680986 33 17906449184365535403
12186901 62 18341336600153302374
12236239 1 17748826323589864842
13140716 1 18267311009367004235
13538477 17 18187077343216136282
13581323 91 18409163312033993714
13583140 156 17843089612235449122
14115302 16 17749673007799563943
14614273 12 18263926540651514661
15219456 202 17703514302832257182
15375462 189 18113620127058881787
15669948 3 18408597054697285235
15775835 57 17968944059130156700
16752209 62 18335409133052403255
16945 1 18409165498224848063
17357779 13 18129644401127184037
17844478 74 17703794716841035458
18175812 5 17632013151671804366
19049666 15 17772760372628838046
19868273 325 18410577322615437719
200 152 16877939468513201899
20344682 1 17847064401823497782
20510252 161 18341897342240527361
21029758 27 18262525917641199259
22094290 60 18411986866563061478
22802520 49 17772764766285183110
2297311 6 18342190976707496470
23236772 104 17749109963166620608
2334 1 18050848024781644627
23402539 116 18341606031683317879
23419403 2 17974817834802866397
23557571 272 18201446861138515692
23559900 14 18271246015623010750
2748010 2 18123177159637082899
350125 39 17762630490592677985
474 4 17169561924669315084
5902787 121 18192711369936315619
6442390 28 17697340433726898345
7364860 26 17767968997407921497
77492 1 17748547030535570898
81228 2 18339940237544887961

> <PUBCHEM_SHAPE_MULTIPOLES>
311.66
6.22
2.08
1.01
3.62
1.17
-0.02
-1.34
-0.13
-2.22
-0.05
0.74
-0.06
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
684.998

> <PUBCHEM_SHAPE_VOLUME>
168.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM026951: 4'-Hydroxy-2-biphenylcarboxylic acid

Structure for CHEM026951: 4'-Hydroxy-2-biphenylcarboxylic acid