ContaminantDB: Showing structure for CHEM065197: 4-Benzyloxybenzoic acid

73880
  -OEChem-10191918573D

29 30  0     0  0  0  0  0  0999 V2000
    0.7149    0.4697   -0.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2552   -1.3916   -0.0057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6750    0.8420    0.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4872   -0.7296   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9448   -0.3742   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6395    0.3342   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282   -0.1786   -1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5987   -0.2438    1.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4535    1.4667    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133   -0.9370   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4153    0.0565    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8415    1.3277    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012   -1.0759   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9832    0.1516   -1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9537    0.0864    1.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6459    0.2842    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8623   -0.0883    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831   -1.3064   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2688   -1.3533    0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217   -0.2768   -2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0693   -0.3929    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120    2.4595    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6441   -1.8599   -0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4581    2.2225    0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0070   -2.0837   -0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5221    0.3062   -2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4697    0.1904    2.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7009    0.5417    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2323   -1.4782   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2 17  1  0  0  0  0
  2 29  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  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 14  1  0  0  0  0
  7 20  1  0  0  0  0
  8 15  2  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73880

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
19
27
8
34
37
20
13
11
26
3
14
36
24
28
2
21
30
29
18
23
7
12
15
16
31
32
4
6
35
33
5
10
9
17
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.36
10 -0.15
11 0.09
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.63
2 -0.65
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.5
3 -0.57
4 0.42
5 -0.14
6 0.08
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 2 3 17 anion
6 5 7 8 14 15 16 rings
6 6 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001209800000001

> <PUBCHEM_MMFF94_ENERGY>
55.2961

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17748827401637166856
10968037 39 18335423486579912005
11287383 113 17418372519341200522
12107183 9 17029355182143686960
12236239 1 17749389265121942282
12390115 104 17987247620998414153
12730499 353 17203332226046868342
13533116 47 17240756256050141554
13862211 1 18409443722196542011
14123238 8 18040715870096121702
1420 363 18060703896283101903
14251718 22 18410014355255248516
14251764 18 18259706692924287313
14386348 63 17775570844676914126
17834072 33 17749390390192305814
17834076 25 18410293609696943758
17844677 252 16487262057888950504
200 152 16081083770885360253
20279233 1 17918278653758989166
20645477 56 17774996899264245655
20645477 70 16343430510128367478
21033648 29 16845279510744577712
21065198 48 17749667390393492344
21267235 1 18410019848497333975
220451 1 17022907847568481619
2297311 6 18202292393927668892
23402539 116 18408316696865512047
23536379 177 16008744697934469989
23557571 272 18201167554872675292
23559900 14 18342735268790461257
26918003 58 14779268613954314240
300161 21 17675921014903462694
34797466 226 18059586827430686340
3545911 37 18343303652473240550
42788 4 18410856563940038126
474 4 16951703574134755556
5104073 3 18199472069113729707
5281201 14 16988851549368061048
5374978 207 18260544524589132928
542803 24 17676207970152902590
67856867 119 18041846249934001148

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
13.92
1.16
0.96
0.02
0.08
0.01
0.04
0.13
-1.29
0
1.54
-0.01
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
714.177

> <PUBCHEM_SHAPE_VOLUME>
183.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM065197: 4-Benzyloxybenzoic acid

Structure for CHEM065197: 4-Benzyloxybenzoic acid