15689
 Wcorina  10100417213D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 12 12  0     0  0  0  0  0  0999 V2000
   -0.0226    1.8178    0.0120 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052    0.8661   -0.0153 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914    3.2247   -0.0039 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5023   -0.3364   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7337    2.0164   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.4000    0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870   -0.3904   -0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297   -0.9187   -0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7467   -0.9282    0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8856    4.0523    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3611    3.2490   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15689

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
78.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBDAABAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHAQQAAAAAADFQASBAAJAAAggAAAAJAAAEAFAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4,5-dihydrothiazol-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
4,5-dihydrothiazol-2-amine

> <PUBCHEM_IUPAC_NAME>
4,5-dihydro-1,3-thiazol-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,5-dihydro-1,3-thiazol-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-thiazolin-2-ylamine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H6N2S/c4-3-5-1-2-6-3/h1-2H2,(H2,4,5)

> <PUBCHEM_IUPAC_INCHIKEY>
REGFWZVTTFGQOJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.2

> <PUBCHEM_EXACT_MASS>
102.025169

> <PUBCHEM_MOLECULAR_FORMULA>
C3H6N2S

> <PUBCHEM_MOLECULAR_WEIGHT>
102.15814

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CSC(=N1)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CSC(=N1)N

> <PUBCHEM_CACTVS_TPSA>
63.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
102.025169

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$