5351619
  -OEChem-05302104272D

 30 30  0     1  0  0  0  0  0999 V2000
    8.1654   -0.7088    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    1.6076    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0611    1.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.3487    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4053   -0.9876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9053    0.5513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -0.0397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6453   -0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420    0.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -1.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5963   -0.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100    0.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9053    0.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144   -0.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4414    0.3752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1567   -1.0905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9363   -1.2562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.0681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.8493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.2474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317    0.7939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504    1.1920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524    0.4108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6704   -1.4914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517   -1.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497   -1.1082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4053   -1.6076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5409    1.0528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2698    1.0528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 28  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  6  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 14 29  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
5351619

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
314

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHgQQAAAACCjBgAQDCAPAAACMAATWSAAAAAAgAgkAAIGIAAiCABAAwSAEAAAMkAIQAAAkAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-3-(2-thioxo-1,3-dihydroimidazol-4-yl)-2-(trimethylammonio)propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylammonio)propanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate

> <PUBCHEM_IUPAC_NAME>
(2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-3-(2-thioxo-4-imidazolin-4-yl)-2-(trimethylammonio)propionate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SSISHJJTAXXQAX-ZETCQYMHSA-N

> <PUBCHEM_XLOGP3_AA>
0.3

> <PUBCHEM_EXACT_MASS>
229.08849790

> <PUBCHEM_MOLECULAR_FORMULA>
C9H15N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
229.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+](C)(C)C(CC1=CNC(=S)N1)C(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
96.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
229.08849790

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
12  14  8
5  12  8
5  15  8
6  14  8
6  15  8
7  13  6

$$$$
