59868
  -OEChem-05032417232D

 31 32  0     1  0  0  0  0  0999 V2000
    8.1424    0.4947    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -1.1147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260   -0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0360   -0.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0360    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  5  2  1  1  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  2  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  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 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59868

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
188

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzAABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBgAAAHAQQAAAACCjBVgQDkRLIEAikAQRgZAAA8KlhCDkAGJQ4QAiAIAJgkAGEAAAgkALISCMQAAAAAAAAAAAAAAAAAQAAQAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6R)-N6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
(6R)-N6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>R</I>)-6-<I>N</I>-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

> <PUBCHEM_IUPAC_NAME>
(6R)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6R)-N6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FASDKYOPVNHBLU-SSDOTTSWSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
211.11431873

> <PUBCHEM_MOLECULAR_FORMULA>
C10H17N3S

> <PUBCHEM_MOLECULAR_WEIGHT>
211.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCNC1CCC2=C(C1)SC(=N2)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN[C@@H]1CCC2=C(C1)SC(=N2)N

> <PUBCHEM_CACTVS_TPSA>
79.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
211.11431873

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  13  8
1  9  8
5  2  5
3  10  8
3  13  8
9  10  8

$$$$