16015828
  -OEChem-04252409282D

 40 42  0     0  0  0  0  0  0999 V2000
    4.6783    1.2377    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.3717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -1.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3819   -0.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619    0.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1419   -1.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3819   -1.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3819    0.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1419    0.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 32  1  0  0  0  0
  4 16  2  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16015828

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
398

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQQAAAADgiB3gAywbLIEAisAyVyVACD8KBhCjhImD0wZJgIIKLgkZGEIAhglADoyAcQgAAOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2,2-dimethyl-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2,2-dimethylpropanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(1,3-benzothiazol-2-yl)phenyl]-2,2-dimethylpropanamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2,2-dimethylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2,2-dimethyl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2,2-dimethyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N2OS/c1-18(2,3)17(21)19-13-10-8-12(9-11-13)16-20-14-6-4-5-7-15(14)22-16/h4-11H,1-3H3,(H,19,21)

> <PUBCHEM_IUPAC_INCHIKEY>
IBSGUFQRHNVCLR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.8

> <PUBCHEM_EXACT_MASS>
310.11398438

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18N2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
310.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C(=O)NC1=CC=C(C=C1)C2=NC3=CC=CC=C3S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C(=O)NC1=CC=C(C=C1)C2=NC3=CC=CC=C3S2

> <PUBCHEM_CACTVS_TPSA>
70.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.11398438

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  16  8
1  17  8
10  12  8
10  13  8
11  14  8
11  15  8
12  14  8
13  15  8
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8
4  16  8
4  18  8

$$$$