23830
  -OEChem-02210611212D

 33 33  0     0  0  0  0  0  0999 V2000
    5.4860    2.6160    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4860    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4860    2.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860    2.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4860    3.6160    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6200    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    0.1160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4860   -0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7540   -0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4860   -1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7540   -1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -1.8840    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1200   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -3.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6981    1.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0966    1.7237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4079    1.6986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0094    1.0084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0966   -0.4916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6981    0.1986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419    0.1986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1434   -0.4916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6981   -1.9666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0966   -1.2763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1434   -1.2763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419   -1.9666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9300   -2.4209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123   -3.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026   -2.9621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -2.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374   -2.5379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  CHG  2   5  -1  12   1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
23830

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA4c+AAAABAAAAAAAAAAAAAAAAAACwAAAAAAAAAAAAAHgAAAAAIEATlAAAAAIAGwAICwAMAAAAAAEBwAAAAAAAIgAAAUAIAAAAAAAAAAAAQAJAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-(2-hydroxyethyl)-2,3,5,6-tetrahydropyrazin-1-yl]ethanesulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(2-hydroxyethyl)-2,3,5,6-tetrahydropyrazin-1-yl]ethanesulfonate

> <PUBCHEM_IUPAC_NAME>
2-[4-(2-hydroxyethyl)-2,3,5,6-tetrahydropyrazin-1-yl]ethanesulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-(2-hydroxyethyl)-2,3,5,6-tetrahydropyrazin-1-yl]ethanesulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-(2-hydroxyethyl)-2,3,5,6-tetrahydropyrazin-1-yl]ethanesulfonate

> <PUBCHEM_NIST_INCHI>
InChI=1/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)/f/h9H

> <PUBCHEM_OPENEYE_MF>
C8H18N2O4S

> <PUBCHEM_OPENEYE_MW>
238.306

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CC[NH+]1CCO)CCS(=O)(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CC[NH+]1CCO)CCS(=O)(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
85.11

> <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_SUBSTANCE_ID>
166367

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
007365459

> <PUBCHEM_SUBSTANCE_SYNONYM>
1-Piperazineethanesulfonic acid, 4-(2-hydroxyethyl)-
4-(2-Hydroxyethyl)-1-piperazineethane sulfonic acid
4-(2-Hydroxyethyl)-1-piperazineethanesulfonic acid
4-(2-Hydroxyethyl)piperazin-1-ylethanesulphonic acid
5-23-02-00379 (Beilstein Handbook Reference)
7365-45-9
75277-39-3
BRN 0883043
EINECS 230-907-9
HEPES
N-2-Hydroxyethylpiperazine N',2'-ethanesulfonic acid
N-2-Hydroxyethylpiperazine-N'-ethanesulfonate
N-2-Hydroxyethylpiperazine-N'-ethanesulfonic acid
N-2-Hydroxyethylpiperazine-N-ethane sulfonic acid
NSC 166663

> <PUBCHEM_GENERIC_REGISTRY_NAME>
7365-45-9
75277-39-3

> <PUBCHEM_XREF_EXT_ID>
007365459

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=007365459

> <PUBCHEM_CID_ASSOCIATIONS>
23830  1
23831  3

$$$$