ContaminantDB: Showing structure for CHEM016345: Methoxyphenylacetic acid

107202
  -OEChem-10012102013D

22 22  0     1  0  0  0  0  0999 V2000
    1.4636   -1.4062   -0.5088 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9202    2.0683   -0.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2247    0.3870    1.4856 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9674   -0.0706   -0.5530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4977   -0.0613   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0497   -1.0108    0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159    0.8971   -0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7731    0.7855    0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197   -1.0021    0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6860    0.9060   -0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380   -0.0436    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -1.4493   -0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435    0.3003   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4329   -1.7602    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8985    1.6435   -1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494   -1.7395    1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3229    1.6527   -1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3047   -0.0361    0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1347   -0.8162   -1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1111   -2.4818   -1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4495   -1.1924    0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    2.6086    0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
107202

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
8
12
1
4
7
5
9
2
6
11
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.56
10 -0.15
11 -0.15
12 0.28
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.65
22 0.5
3 -0.57
4 0.48
5 -0.14
6 -0.15
7 -0.15
8 0.66
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 2 3 8 anion
6 5 6 7 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001A2C200000003

> <PUBCHEM_MMFF94_ENERGY>
32.9514

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.435

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18190736436979188562
10857977 72 18040720307256209443
12326174 3 17632308843259238638
12423570 1 10580703426401959166
12524768 44 18260830453188336773
12696612 119 17968373575561498748
12716758 59 18114464474806040163
12932741 1 18334857199452713063
12932764 1 17418378021183731269
14648413 74 18408608071425595004
15219456 202 18410577300871484916
15775835 57 16845567651447305664
16945 1 18113613444147557143
17990270 104 18335703883372268140
18186145 218 18266451023886702045
18380122 1 18191028013222704409
19973954 147 18411421695969318149
20201158 50 18339364058802356351
20645464 45 18334005108005944633
20715346 28 18334018319504766507
21061003 4 17843696473301599022
23552423 10 16806463568024469919
2748010 2 18259707826162598823
3248919 1 18411411834829674225
369184 2 17677037049386535985
5084963 1 18188503384307041903

> <PUBCHEM_SHAPE_MULTIPOLES>
229.35
4.76
1.58
1.05
0.67
0.24
-0.16
-0.39
-0.1
-0.7
0.06
-0.31
-0.02
0.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
473.16

> <PUBCHEM_SHAPE_VOLUME>
131.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM016345: Methoxyphenylacetic acid

Structure for CHEM016345: Methoxyphenylacetic acid