61503
  -OEChem-04260609102D

 12 11  0     1  0  0  0  0  0999 V2000
    5.1350   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
61503

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEAAAAAAAQAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
lactic acid

> <PUBCHEM_IUPAC_CAS_NAME>
lactic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-hydroxypropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-hydroxypropanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
lactic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1/f/h5H

> <PUBCHEM_CACTVS_XLOGP>
-0.505

> <PUBCHEM_CACTVS_EXACT_MASS>
90.0317

> <PUBCHEM_OPENEYE_MF>
C3H6O3

> <PUBCHEM_OPENEYE_MW>
90.0779

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
57.53

> <PUBCHEM_OPENEYE_MONOISOTOPICWT>
90.0317

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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_SUBSTANCE_ID>
197769

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
010326417

> <PUBCHEM_SUBSTANCE_SYNONYM>
(-)-Lactic acid
(D)-(-)-Lactic acid
(R)-(-)-Lactic acid
(R)-2-Hydroxypropanoic acid
(R)-2-Hydroxypropionsaeure
(R)-Lactic acid
(R)-Milchsaeure
(R)-alpha-Hydroxypropionic acid
1-Lactic acid
10326-41-7
D-Lactic acid
D-Milchsaeure
EINECS 233-713-2
Lactic acid (D)
Propanoic acid, 2-hydroxy-, (2R)-
Propanoic acid, 2-hydroxy-, (R)-

> <PUBCHEM_GENERIC_REGISTRY_NAME>
10326-41-7

> <PUBCHEM_XREF_EXT_ID>
010326417

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=010326417

> <PUBCHEM_CID_ASSOCIATIONS>
61503  1

> <PUBCHEM_BONDANNOTATIONS>
4  1  5

$$$$