44445
  -OEChem-05211304462D

 40 39  0     1  0  0  0  0  0999 V2000
    8.2700    4.3700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    4.8700    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.4040    3.8700    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7700    5.2360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7700    3.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.6200    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1350    8.1200    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8671    8.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.1200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0010    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    5.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    5.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    3.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    4.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    8.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    1.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    0.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  1  0  0  0  0
  3 29  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 14  2  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 14  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  CHG  4   4  -1   5  -1   8   1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
44445

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
280

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADBThmAYzBoLABgCgAiBCIDACCACgIAAJiIAOCIiPNiKEORqGOCCm0BMbqAeAwBAOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[amino(azaniumylidene)methyl]-[2-hydroxy-3-(3-methylphenoxy)propyl]ammonium;sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
[amino(iminio)methyl]-[2-hydroxy-3-(3-methylphenoxy)propyl]ammonium;sulfate

> <PUBCHEM_IUPAC_NAME>
[amino(azaniumylidene)methyl]-[2-hydroxy-3-(3-methylphenoxy)propyl]azanium;sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[azaniumylidene(azanyl)methyl]-[3-(3-methylphenoxy)-2-oxidanyl-propyl]azanium;sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[amino(iminio)methyl]-[2-hydroxy-3-(3-methylphenoxy)propyl]ammonium;sulfate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H17N3O2.H2O4S/c1-8-3-2-4-10(5-8)16-7-9(15)6-14-11(12)13;1-5(2,3)4/h2-5,9,15H,6-7H2,1H3,(H4,12,13,14);(H2,1,2,3,4)

> <PUBCHEM_IUPAC_INCHIKEY>
QIDKYAGUJVLCOE-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
321.099456

> <PUBCHEM_MOLECULAR_FORMULA>
C11H19N3O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
321.35006

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC=C1)OCC(C[NH2+]C(=[NH2+])N)O.[O-]S(=O)(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC=C1)OCC(C[NH2+]C(=[NH2+])N)O.[O-]S(=O)(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
186

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
321.099456

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  16  8
15  18  8
16  17  8
17  19  8
18  20  8
19  20  8
11  3  3

$$$$