ContaminantDB: Showing structure for CHEM006063: HYDROXY(4-HYDROXY-3-METHOXYPHENYL)ACETIC ACID

1245
  -OEChem-10181923223D

24 24  0     1  0  0  0  0  0999 V2000
   -2.2865    1.5554    0.6221 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875   -0.4167    1.7513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5419   -0.7542   -0.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5504    0.2199   -1.8048 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.3427   -0.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802   -0.6747    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0611   -0.6507    0.3836 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1749    0.4616    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0498   -1.8337   -0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600    0.4392    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1900   -0.7198   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350   -1.8562   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7529    0.4051   -0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971    2.4822   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5045   -1.6182    0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079    1.3685    0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5248   -2.7269   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9130   -2.7657   -0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3468   -0.5447    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0407    2.0077   -1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5414    2.8773   -0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0971    3.3123   -0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997   -1.6355   -0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889    0.9145   -2.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  1  0  0  0  0
  3 23  1  0  0  0  0
  4 13  1  0  0  0  0
  4 24  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1245

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
15
18
11
7
3
8
6
4
12
16
5
17
2
9
10
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 0.08
11 0.08
12 -0.15
13 0.66
14 0.28
16 0.15
17 0.15
18 0.15
19 0.4
2 -0.68
23 0.45
24 0.5
3 -0.53
4 -0.65
5 -0.57
6 -0.14
7 0.48
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 13 anion
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000004DD00000001

> <PUBCHEM_MMFF94_ENERGY>
38.1875

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.663

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18343575240340238437
13380535 21 18056773039640950867
13380536 127 18335414686070700794
13538477 17 18189044446996788346
14614273 12 18411135810171652677
15775835 57 18333737892368486652
16945 1 18342169003407045907
17134986 127 18195252104863287253
17357990 137 18041287586494558236
18186145 218 17988090984559452888
20510252 161 18272937137019710545
20511035 2 17911221837513012503
21524375 3 18191867816973838641
22802520 49 17559974133551898676
23402539 116 18199459029719437374
23552423 10 18265896856566732251
23557571 272 17840316836766864590
23559900 14 17917434156474062574
23598291 2 17896031045119490434
2748010 2 18127413354463824719
353137 74 18337106868909891237
369184 2 16588018026429970339
53812653 8 18410009957383025019
77492 1 18040710385718413898
8030462 33 18186805798420046298
81228 2 18200308961019428995

> <PUBCHEM_SHAPE_MULTIPOLES>
258.77
5.15
2.05
1.06
1.1
0.52
-0.03
1.78
-0.5
-1.54
-0.29
0.83
0.04
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
539.345

> <PUBCHEM_SHAPE_VOLUME>
147

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006063: HYDROXY(4-HYDROXY-3-METHOXYPHENYL)ACETIC ACID

Structure for CHEM006063: HYDROXY(4-HYDROXY-3-METHOXYPHENYL)ACETIC ACID