447820
  -OEChem-04172421032D

 15 14  0     1  0  0  0  0  0999 V2000
    2.5369    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  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_CID>
447820

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
20.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAQAAAACCjBAAQCAABAAAAAAAAAAAAAAAAAAAAAAIAAAAAAQAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-propane-1,2-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-propane-1,2-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-propane-1,2-diamine

> <PUBCHEM_IUPAC_NAME>
(2R)-propane-1,2-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-propane-1,2-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(1R)-2-amino-1-methyl-ethyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3/t3-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AOHJOMMDDJHIJH-GSVOUGTGSA-N

> <PUBCHEM_XLOGP3_AA>
-1.2

> <PUBCHEM_EXACT_MASS>
74.084398327

> <PUBCHEM_MOLECULAR_FORMULA>
C3H10N2

> <PUBCHEM_MOLECULAR_WEIGHT>
74.13

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CN)N

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

> <PUBCHEM_CACTVS_TPSA>
52

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
74.084398327

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  1  5

$$$$