1123
  -OEChem-02210614242D

 14 13  0     0  0  0  0  0  0999 V2000
    3.4030   -0.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.8480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.8480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.6019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.6019    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  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
1123

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwQoAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAAAAAIEATFAAAAAIAEQIIAQAAAAAAAAEBwAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_NAME>
2-aminoethanesulfonic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/f/h4H

> <PUBCHEM_CACTVS_XLOGP>
-1.02

> <PUBCHEM_OPENEYE_MF>
C2H7NO3S

> <PUBCHEM_OPENEYE_MW>
125.148

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CS(=O)(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CS(=O)(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
80.39

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
150971

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000107357

> <PUBCHEM_SUBSTANCE_SYNONYM>
107-35-7
2-Aminoethanesulfonic acid
2-Aminoethylsulfonic acid
2-Sulfoethylamine
91105-79-2
AI3-18307
Aminoethanesulfonic acid
CCRIS 4721
EINECS 203-483-8
Ethanesulfonic acid, 2-amino-
FEMA No. 3813
L-Taurine
NCI-C60606
NSC 32428
O-Due
TAURINE
Tauphon
Taurina [Spanish]
Taurine [INN]
Taurinum [Latin]
beta-Aminoethylsulfonic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
107-35-7
91105-79-2

> <PUBCHEM_XREF_EXT_ID>
000107357

> <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=000107357

> <PUBCHEM_CID_ASSOCIATIONS>
1123  1

$$$$