446260
  -OEChem-11160711082D

 15 14  0     1  0  0  0  0  0999 V2000
    5.1350    0.7315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2315    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    1.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    1.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -0.7685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -0.7685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    0.7685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -0.3054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719    0.4215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  6  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
446260

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
22.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBCIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACBThgAYCAABAAgAAAAAAAAAAAAAAAAAAAIAAAAACEAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R)-2-hydroxypropyl]ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R)-2-hydroxypropyl]ammonium

> <PUBCHEM_IUPAC_NAME>
[(2R)-2-hydroxypropyl]azanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R)-2-hydroxypropyl]azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R)-2-hydroxypropyl]ammonium

> <PUBCHEM_NIST_INCHI>
InChI=1/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/p+1/t3-/m1/s1/fC3H10NO/h4H/q+1

> <PUBCHEM_EXACT_MASS>
76.076239

> <PUBCHEM_MOLECULAR_FORMULA>
C3H10NO+

> <PUBCHEM_MOLECULAR_WEIGHT>
76.1176

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C[NH3+])O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](C[NH3+])O

> <PUBCHEM_CACTVS_TPSA>
47.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
76.076239

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
12498507

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
ZINC

> <PUBCHEM_EXT_DATASOURCE_REGID>
ZINC04658588

> <PUBCHEM_SUBSTANCE_COMMENT>
<a target=_blank href="http://www.acros.be/DesktopModules/Acros_Search_Results/Acros_Search_Results.aspx?search_type=CatalogSearch&SearchString=14965">Acros Organics 14965</A>
<a target=_blank href="http://www.acros.be/DesktopModules/Acros_Search_Results/Acros_Search_Results.aspx?search_type=CatalogSearch&SearchString=21897">Acros Organics 21897</A>
<a target=_blank href="mailto:info@alfa.com?SUBJECT=price and availability of 36600">Alfa-Aesar 36600</A>
<a target=_blank href="mailto:info@alfa.com?SUBJECT=price and availability of L14101">Alfa-Aesar L14101</A>

> <PUBCHEM_SUBSTANCE_SYNONYM>
78-96-6
ZINC04658588

> <PUBCHEM_GENERIC_REGISTRY_NAME>
78-96-6

> <PUBCHEM_XREF_EXT_ID>
ZINC04658588

> <PUBCHEM_EXT_DATASOURCE_URL>
http://zinc.docking.org/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://zinc.docking.org/srchdb.pl?zinc=4658588

> <PUBCHEM_CID_ASSOCIATIONS>
446260  1
439938  2

> <PUBCHEM_BONDANNOTATIONS>
3  1  6

$$$$