439938
  -OEChem-11160711072D

 14 13  0     1  0  0  0  0  0999 V2000
    2.5369    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  1 14  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
  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  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
439938

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
22.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBCIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACBThgAYCAABAAgAAAAAAAAAAAAAAAAAAAIAAAAACEAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-1-aminopropan-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-1-aminopropan-2-ol

> <PUBCHEM_IUPAC_NAME>
(2R)-1-aminopropan-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-1-aminopropan-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-1-aminopropan-2-ol

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

> <PUBCHEM_CACTVS_XLOGP>
-0.8

> <PUBCHEM_EXACT_MASS>
75.068414

> <PUBCHEM_MOLECULAR_FORMULA>
C3H9NO

> <PUBCHEM_MOLECULAR_WEIGHT>
75.10966

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CN)O

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

> <PUBCHEM_CACTVS_TPSA>
46.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
75.068414

> <PUBCHEM_TOTAL_CHARGE>
0

> <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>
593492

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
NMRShiftDB

> <PUBCHEM_EXT_DATASOURCE_REGID>
10024069

> <PUBCHEM_SUBSTANCE_SYNONYM>
1-aminopropan-2-ol
2-propanol, 1-amino-
78-96-6
InChI=1/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H

> <PUBCHEM_GENERIC_REGISTRY_NAME>
78-96-6

> <PUBCHEM_XREF_EXT_ID>
10024069

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.nmrshiftdb.org

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.nmrshiftdb.org/portal/js_pane/P-Results/nmrshiftdbaction/showDetailsFromHome/molNumber/10024069

> <PUBCHEM_CID_ASSOCIATIONS>
439938  1

> <PUBCHEM_BONDANNOTATIONS>
3  1  5

$$$$