23831
  -OEChem-06201306332D

 33 33  0     0  0  0  0  0  0999 V2000
    3.0000   -3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23831

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
267

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOABAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgQACAAAAADlwAaAAAMAAoIAAAAAAHBAAAAAAAAAAAAIAAACUAAAAAAQAAAAAACQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(2-hydroxyethyl)-1-piperazinyl]ethanesulfonic acid

> <PUBCHEM_IUPAC_NAME>
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-(2-hydroxyethyl)piperazino]ethanesulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
JKMHFZQWWAIEOD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-4

> <PUBCHEM_EXACT_MASS>
238.098728

> <PUBCHEM_MOLECULAR_FORMULA>
C8H18N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
238.30452

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1CCO)CCS(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1CCO)CCS(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
89.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
238.098728

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$