5448
  -OEChem-04262404132D

 14 14  0     0  0  0  0  0  0999 V2000
    4.5691   -0.9837    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.5715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411    1.6899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -0.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    0.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -0.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2786    0.3304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3619    1.1231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956    0.4689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -2.1915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8056    2.1915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8245    1.7547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  8  2  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5448

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
143

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjIABAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHgQQQAAACADBwAQAAABAAACIACFSEACAAAAAAAAACIAAAEAAAAAAAQAAAAAAEAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(aminomethyl)isothiazol-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-(aminomethyl)-3-isothiazolone

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(aminomethyl)-1,2-thiazol-3-one

> <PUBCHEM_IUPAC_NAME>
5-(aminomethyl)-1,2-thiazol-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(aminomethyl)-1,2-thiazol-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(aminomethyl)-4-isothiazolin-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H6N2OS/c5-2-3-1-4(7)6-8-3/h1H,2,5H2,(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
QVBUOPGWPXUAHT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.3

> <PUBCHEM_EXACT_MASS>
130.02008399

> <PUBCHEM_MOLECULAR_FORMULA>
C4H6N2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
130.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(SNC1=O)CN

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(SNC1=O)CN

> <PUBCHEM_CACTVS_TPSA>
80.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
130.02008399

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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

> <PUBCHEM_BONDANNOTATIONS>
1  3  8
1  5  8
3  8  8
5  7  8
7  8  8

$$$$