65058417
  -OEChem-04192417512D

 43 44  0     1  0  0  0  0  0999 V2000
    4.6783    2.7383    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.5306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.0675    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6783    1.1288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.9335    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2619    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619    1.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819    1.9335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    0.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -0.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619    0.4475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3819    1.0675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619    1.6875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1419    0.0675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.5525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3819    0.0675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3819    2.0675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.6875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1419    2.0675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988    2.4896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719    3.3365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249    3.1096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368   -1.0631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368   -0.2660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.7435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -2.9335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  2 43  1  0  0  0  0
  3 17  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 12  2  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65058417

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
370

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgQACAAADKjB1gQyybMIEgisASTyTACD8KBhCjhImD04ZJgIYKrgkZGUYAhigADoyAcQAAAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[1-(1,3-benzothiazol-2-yl)ethyl-tert-butyl-amino]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[1-(1,3-benzothiazol-2-yl)ethyl-tert-butylamino]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[1-(1,3-benzothiazol-2-yl)ethyl-<I>tert</I>-butylamino]propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-[1-(1,3-benzothiazol-2-yl)ethyl-tert-butylamino]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[1-(1,3-benzothiazol-2-yl)ethyl-tert-butyl-amino]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[1-(1,3-benzothiazol-2-yl)ethyl-tert-butyl-amino]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22N2O2S/c1-11(18(16(2,3)4)10-9-14(19)20)15-17-12-7-5-6-8-13(12)21-15/h5-8,11H,9-10H2,1-4H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
NTRJJUSLILHZLK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
306.14019912

> <PUBCHEM_MOLECULAR_FORMULA>
C16H22N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
306.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=NC2=CC=CC=C2S1)N(CCC(=O)O)C(C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=NC2=CC=CC=C2S1)N(CCC(=O)O)C(C)(C)C

> <PUBCHEM_CACTVS_TPSA>
81.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
306.14019912

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  12  8
1  15  8
15  16  8
15  18  8
16  19  8
18  20  8
19  21  8
20  21  8
5  12  8
5  16  8
7  13  3

$$$$