10551
  -OEChem-05082406502D

 37 33  0     0  0  0  0  0  0999 V2000
    7.5079    0.8660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.3535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    9.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    5.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.8535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    7.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    3.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3740    1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6419    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0079    1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0079    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.8535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    8.7070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    4.7320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    9.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    5.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    8.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    4.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    5.8284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    5.8284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3395    9.6820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5424    9.6820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3395    5.7070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5424    5.7070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    5.1635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.2335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3439    9.0170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    8.0870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3439    5.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    4.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    8.8970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    4.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9109    1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1050    0.6760    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
  1 10  2  0  0  0  0
  1 11  2  0  0  0  0
  2 18  1  0  0  0  0
  2 33  1  0  0  0  0
  3 19  1  0  0  0  0
  3 34  1  0  0  0  0
  4 20  1  0  0  0  0
  4 35  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 19  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 20  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10551

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
124

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBjPABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAAAADBgAQACABAAoAIAACQCDAAAAAAAAAAAICAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-aminoacetic acid;sulfuric acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-aminoacetic acid;sulfuric acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-aminoacetic acid;sulfuric acid

> <PUBCHEM_IUPAC_NAME>
2-aminoacetic acid;sulfuric acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanylethanoic acid;sulfuric acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminoacetic acid;sulfuric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/3C2H5NO2.H2O4S/c3*3-1-2(4)5;1-5(2,3)4/h3*1,3H2,(H,4,5);(H2,1,2,3,4)

> <PUBCHEM_IUPAC_INCHIKEY>
GZXOHHPYODFEGO-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
323.06346492

> <PUBCHEM_MOLECULAR_FORMULA>
C6H17N3O10S

> <PUBCHEM_MOLECULAR_WEIGHT>
323.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(=O)O)N.C(C(=O)O)N.C(C(=O)O)N.OS(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(=O)O)N.C(C(=O)O)N.C(C(=O)O)N.OS(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
273

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.06346492

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$