66218637
  -OEChem-05072402032D

 25 24  0     1  0  0  0  0  0999 V2000
    3.7320   -0.0950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 25  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66218637

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
132

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASCCABAAggIAACQCAAAAAAAABAAAIGAAAACAAAgAAAAQAAAEAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3-(2-aminopropylsulfanyl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3-(2-aminopropylthio)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-3-(2-aminopropylsulfanyl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
2-amino-3-(2-aminopropylsulfanyl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-3-(2-azanylpropylsulfanyl)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3-(2-aminopropylthio)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H14N2O2S/c1-4(7)2-11-3-5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)

> <PUBCHEM_IUPAC_INCHIKEY>
QNTZEVQIVNIKMG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-3.2

> <PUBCHEM_EXACT_MASS>
178.07759887

> <PUBCHEM_MOLECULAR_FORMULA>
C6H14N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
178.26

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CSCC(C(=O)O)N)N

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
178.07759887

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
6  4  3
9  5  3

$$$$