9793905
 OpenBabel05082101102D

 21 20  0  0  1  0  0  0  0  0999 V2000
    2.8660   -0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  2  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  1  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9793905

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
127

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASACABAAgiIACDSCAAAAAAAABAIAIGAAAACAAAgAQAAQAAAEAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-3-allylsulfanyl-2-amino-propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-amino-3-(prop-2-enylthio)propanoic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-amino-3-prop-2-enylsulfanylpropanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2R)-2-amino-3-prop-2-enylsulfanylpropanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-azanyl-3-prop-2-enylsulfanyl-propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-3-(allylthio)-2-amino-propionic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
ZFAHNWWNDFHPOH-YFKPBYRVSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.1

>  <PUBCHEM_EXACT_MASS>
161.05105

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H11NO2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
161.22

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

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

>  <PUBCHEM_CACTVS_TPSA>
88.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
161.05105

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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  4  6

$$$$
