70702459
  -OEChem-04262411582D

 46 47  0     1  0  0  0  0  0999 V2000
    9.0084   -0.4453    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084   -2.0547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    0.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -0.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -1.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -2.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9020   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9020   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  2  0  0  0  0
  7  4  1  6  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  2  0  0  0  0
  6 17  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70702459

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
372

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBgAAAHgQQAAAADGzB1gQDmRNIFAisAQRgfAAA8KlhCDkAGBQ4QAiAIAJgkAGMAAAghgLISCMQAAAAAAAAAAAAAAAAAQAAQAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tert-butyl N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-N-propyl-carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-N-propylcarbamic acid tert-butyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>tert</I>-butyl <I>N</I>-[(6<I>S</I>)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-<I>N</I>-propylcarbamate

> <PUBCHEM_IUPAC_NAME>
tert-butyl N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-N-propylcarbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tert-butyl N-[(6S)-2-azanyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-N-propyl-carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-N-propyl-carbamic acid tert-butyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H25N3O2S/c1-5-8-18(14(19)20-15(2,3)4)10-6-7-11-12(9-10)21-13(16)17-11/h10H,5-9H2,1-4H3,(H2,16,17)/t10-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HWGPCRLJIBECHV-JTQLQIEISA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
311.16674822

> <PUBCHEM_MOLECULAR_FORMULA>
C15H25N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
311.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN(C1CCC2=C(C1)SC(=N2)N)C(=O)OC(C)(C)C

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

> <PUBCHEM_CACTVS_TPSA>
96.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
311.16674822

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  11  8
1  17  8
11  12  8
7  4  6
5  12  8
5  17  8

$$$$