65058385
  -OEChem-04192416312D

 43 44  0     1  0  0  0  0  0999 V2000
    4.6783    3.1713    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.9636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.5005    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6783    1.5618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.3665    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7619    1.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    3.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    2.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519    1.8296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519    2.0375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    1.0330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    0.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368   -0.6301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    0.1670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988    2.9226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719    3.7695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249    3.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7249    0.3245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719    0.0976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7988    0.9445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7988    2.0565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719    2.9035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7249    2.6765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -0.6990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -1.4961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.9865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.1765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -3.3665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  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 10  2  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 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>
65058385

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
351

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgQACAAACCjB1gQyybMIEgisASTyTACD8KBhCjhImD04ZJgIYLLgkZGUYAhkgADoyAc0AAAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[1-(1,3-benzothiazol-2-yl)ethyl-isopropyl-amino]butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[1-(1,3-benzothiazol-2-yl)ethyl-propan-2-ylamino]butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[1-(1,3-benzothiazol-2-yl)ethyl-propan-2-ylamino]butanoic acid

> <PUBCHEM_IUPAC_NAME>
4-[1-(1,3-benzothiazol-2-yl)ethyl-propan-2-ylamino]butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[1-(1,3-benzothiazol-2-yl)ethyl-propan-2-yl-amino]butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[1-(1,3-benzothiazol-2-yl)ethyl-isopropyl-amino]butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22N2O2S/c1-11(2)18(10-6-9-15(19)20)12(3)16-17-13-7-4-5-8-14(13)21-16/h4-5,7-8,11-12H,6,9-10H2,1-3H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
WMDGDNSRVBWJKP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
306.14019912

> <PUBCHEM_MOLECULAR_FORMULA>
C16H22N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
306.4

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

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

> <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  10  8
1  15  8
15  16  8
15  18  8
16  19  8
18  20  8
19  21  8
20  21  8
5  10  8
5  16  8
6  11  3

$$$$