16217806
 OpenBabel05082101102D

 25 23  0  0  1  0  0  0  0  0999 V2000
    6.5380    2.2685    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    1.4030    1.0369    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    4.0010    3.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.0369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.5369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5369    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    1.9543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    2.6446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    2.6196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    1.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  0  0  0  0
  4 11  2  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  8  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
  8  5  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  1  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
>  <PUBCHEM_COMPOUND_CID>
16217806

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
116

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMABEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASCCABAAggIAACQCAAAAAAAABAAAIGAAAACABAgAAAAQAAEEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S)-3-amino-3-carboxy-propyl]-dimethyl-sulfonium;chloride

>  <PUBCHEM_IUPAC_CAS_NAME>
[(3S)-3-amino-3-carboxypropyl]-dimethylsulfonium;chloride

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(3<I>S</I>)-3-amino-3-carboxypropyl]-dimethylsulfanium;chloride

>  <PUBCHEM_IUPAC_NAME>
[(3S)-3-amino-3-carboxypropyl]-dimethylsulfanium;chloride

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S)-3-azanyl-4-oxidanyl-4-oxidanylidene-butyl]-dimethyl-sulfanium;chloride

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(3S)-3-amino-3-carboxy-propyl]-dimethyl-sulfonium;chloride

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H13NO2S.ClH/c1-10(2)4-3-5(7)6(8)9;/h5H,3-4,7H2,1-2H3;1H/t5-;/m0./s1

>  <PUBCHEM_IUPAC_INCHIKEY>
MYGVPKMVGSXPCQ-JEDNCBNOSA-N

>  <PUBCHEM_EXACT_MASS>
199.043378

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H14ClNO2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
199.7

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C[S+](C)CCC(C(=O)O)N.[Cl-]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[S+](C)CC[C@@H](C(=O)O)N.[Cl-]

>  <PUBCHEM_CACTVS_TPSA>
64.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
199.043378

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
8  5  6

$$$$
