Showing structure for FDB022220 (L-3-Phenyllactic acid)

643327
  -OEChem-09232116053D

22 22  0     1  0  0  0  0  0999 V2000
   -1.5065   -1.6111   -0.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0217    1.5693    0.0779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8709   -0.5349    0.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5566    0.1080    0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947   -0.2040   -0.3867 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8822    0.0909    0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6133   -1.0944    0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4969    1.2599   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9170    0.2253   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9589   -1.1106    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426    1.2435   -0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735    0.0581   -0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    1.0901    1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215   -0.6128    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725    0.2791   -1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467   -2.0124    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9379    2.1892   -0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5281   -2.0334    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3212    2.1533   -0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6211    0.0454   -0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202   -1.7832   -1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9420    1.8421    0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
643327

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 -0.15
11 -0.15
12 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.65
20 0.15
21 0.4
22 0.5
3 -0.57
4 0.14
5 0.34
6 -0.14
7 -0.15
8 -0.15
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
3 2 3 9 anion
6 6 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0009D0FF00000001

> <PUBCHEM_MMFF94_ENERGY>
20.1986

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.513

> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18341329985566140924
11031198 65 17968106330111697718
11062470 55 12103846756695149683
11401426 45 18410291428723956448
11471102 20 18260825995038618236
11715629 250 18335974359011872700
12932764 1 17917986213387724505
14144814 61 18412261718404698737
14325111 11 18409449176372140497
15442244 35 18121499059753023816
15775835 57 18409171047248715740
17844478 74 17385446488158983413
18186145 218 17894911789210348458
190213 19 18408319986446444113
19422 9 18408605838047635451
20645477 70 18335133151138962799
20711983 171 18343021052057063709
21119208 17 18341897389706557686
23402539 116 17917423207816318101
23402655 69 18335699425264916829
25 1 18041000613822636594
3248919 1 18187635942404512643
528886 8 18335136514256039602
93112 12 18411418435872512036
9939556 21 18411697711979025910

> <PUBCHEM_SHAPE_MULTIPOLES>
229.35
6.39
1.45
0.75
2.56
0.07
-0.03
0.35
0.68
-0.21
0.09
-0.05
-0.04
-0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
471.415

> <PUBCHEM_SHAPE_VOLUME>
131.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI