439575
  -OEChem-08231615302D

 19 18  0     1  0  0  0  0  0999 V2000
    5.1350    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  2  0  0  0  0
  5  3  1  1  0  0  0
  3 17  1  0  0  0  0
  3 18  1  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
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439575

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
82.5

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQCCABAAgAIAACQCAAAAAAAAAAAAIGAAAACABIAgAAAQAAEEAAAAACIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-aminopentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-aminopentanoic acid

> <PUBCHEM_IUPAC_NAME>
(2R)-2-aminopentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-azanylpentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-aminovaleric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SNDPXSYFESPGGJ-SCSAIBSYSA-N

> <PUBCHEM_XLOGP3>
-2.1

> <PUBCHEM_EXACT_MASS>
117.078979

> <PUBCHEM_MOLECULAR_FORMULA>
C5H11NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
117.14634

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(C(=O)O)N

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

> <PUBCHEM_CACTVS_TPSA>
63.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
117.078979

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
5  3  5

> <ALATIS_Standard_InChI>
InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1

> <ALATIS_Warnings>

> <ALATIS_Errors>

> <ALATIS_Map>
new index	atom name	original index
1	C	7
2	C	6
3	C	4
4	C	5
5	C	8
6	N	3
7	O	1
8	O	2
9	H	16
10	H	14
11	H	15
12	H	12
13	H	13
14	H	9
15	H	10
16	H	11
17	H	17
18	H	18
19	H	19


> <ALATIS_Mixture_Map>

$$$$
