66232564
  -OEChem-04192403332D

 28 27  0     1  0  0  0  0  0999 V2000
    4.2690    0.3100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.1900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -0.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -3.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -2.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66232564

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
143

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBjMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASCCABAAggIAACQCAAAAAAAABAAAIGAAAACAAAgAAAAQAAAEAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H16N2O2S/c1-5(8)2-3-12-4-6(9)7(10)11/h5-6H,2-4,8-9H2,1H3,(H,10,11)

> <PUBCHEM_IUPAC_INCHIKEY>
CIYFHJFNZXFJMK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.9

> <PUBCHEM_EXACT_MASS>
192.09324893

> <PUBCHEM_MOLECULAR_FORMULA>
C7H16N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
192.28

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

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

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
192.09324893

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
7  4  3
10  5  3

$$$$