ContaminantDB: Showing structure for CHEM044299: D-(-)-a-phenylglycine

70134
  -OEChem-10201905063D

20 20  0     1  0  0  0  0  0999 V2000
    1.9375    1.7492   -0.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9476   -0.2181   -0.8779 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5651   -1.6489    0.9640 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555   -0.2508    0.7440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2764   -0.1246    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0234    0.9751    0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685   -1.1065   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    0.4093   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3626    1.0930    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2077   -0.9887   -0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9547    0.1111   -0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213    0.2632    1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5749    1.7480    1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3089   -1.9661   -0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442    1.9494    0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6681   -1.7511   -1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0117   -2.0475    1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327   -1.6699    1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9971    0.2033   -0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5762    2.1262   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  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 13  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70134

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.65
10 -0.15
11 -0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.36
18 0.36
19 0.15
2 -0.57
20 0.5
3 -0.99
4 0.47
5 -0.14
6 -0.15
7 -0.15
8 0.66
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
000111F600000001

> <PUBCHEM_MMFF94_ENERGY>
25.4538

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 17603877675709041942
12326174 3 17023733516671837898
12716758 59 17918274246747893043
12897270 3 18410291453697214285
12932764 1 18335136475443234105
15310529 11 18113614556586252401
15775835 57 18333737892136313365
16945 1 18335133198383050977
20201158 50 16271934787321221622
20645464 45 16486389045704053347
20645476 183 18410288103955448839
20653085 51 18337403698384382429
20711985 344 14475030383483560784
21040471 1 17845086260515146971
23552423 10 18411694404843762255
23559900 14 17274824585440784382
2748010 2 16035472004354902723
369184 2 11602814731219052485
5084963 1 17846500292350102019
63268167 104 18187362086726262616
8030462 33 18411128134959690499

> <PUBCHEM_SHAPE_MULTIPOLES>
209.66
4.24
1.47
0.97
0.26
0.07
0.07
0.29
-1.01
0.05
0.04
0.24
-0.11
-0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
434.237

> <PUBCHEM_SHAPE_VOLUME>
119.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044299: D-(-)-a-phenylglycine

Structure for CHEM044299: D-(-)-a-phenylglycine