58470381
  -OEChem-04262406192D

 41 43  0     0  0  0  0  0  0999 V2000
    8.1424   -0.7557    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260   -1.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2260   -2.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2260   -0.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    0.8538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2260   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7260   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3086    0.2611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6183    0.6596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8086   -0.6049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1183   -0.2064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.7610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1434   -1.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8336   -2.2936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.0121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8460   -2.5490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 14  2  0  0  0  0
  3 24  1  0  0  0  0
  3 41  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 24  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  1  0  0  0  0
 18 34  1  0  0  0  0
 19 22  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58470381

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
462

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQACAAADAyB3gAyybIIEgisA6TyTACD8KBhCjhImD0wZJgIILrgkZGEYAhkgADoyAebyMAO0AAAQAAAAQCgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-oxo-5-[5-(p-tolyl)-1,3-benzothiazol-2-yl]pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-[5-(4-methylphenyl)-1,3-benzothiazol-2-yl]-4-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[5-(4-methylphenyl)-1,3-benzothiazol-2-yl]-4-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME>
5-[5-(4-methylphenyl)-1,3-benzothiazol-2-yl]-4-oxopentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[5-(4-methylphenyl)-1,3-benzothiazol-2-yl]-4-oxidanylidene-pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-keto-5-[5-(p-tolyl)-1,3-benzothiazol-2-yl]valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17NO3S/c1-12-2-4-13(5-3-12)14-6-8-17-16(10-14)20-18(24-17)11-15(21)7-9-19(22)23/h2-6,8,10H,7,9,11H2,1H3,(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
HFGCFXIOUWKTHV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
339.09291458

> <PUBCHEM_MOLECULAR_FORMULA>
C19H17NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
339.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C2=CC3=C(C=C2)SC(=N3)CC(=O)CCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C2=CC3=C(C=C2)SC(=N3)CC(=O)CCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
95.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.09291458

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  10  8
1  8  8
12  18  8
12  19  8
15  16  8
18  21  8
19  22  8
20  21  8
20  22  8
5  10  8
5  6  8
6  11  8
6  8  8
7  11  8
7  15  8
8  16  8

$$$$