68148696
  -OEChem-04242419542D

 35 36  0     0  0  0  0  0  0999 V2000
    5.8133    0.8153    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8133    2.4247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3969    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3969    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8969    2.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8969    0.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8969    2.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8969    0.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3969    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0084    5.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5869    3.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5869    0.2170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2069    3.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2069    0.2170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0169    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5454    6.0847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4715    5.4647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6984    6.3116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3184    5.2377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 16  1  0  0  0  0
  2 31  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  2  0  0  0  0
 15 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68148696

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
330

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQACAAADAiB3gAyybIIEgisAyTyTACD8KBhCjhImD0wZJgIILLglZGEYAhkwAHoyAeY2aOeEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methane;2-(2-phenyl-1,3-benzothiazol-5-yl)acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
methane;2-(2-phenyl-1,3-benzothiazol-5-yl)acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
methane;2-(2-phenyl-1,3-benzothiazol-5-yl)acetic acid

> <PUBCHEM_IUPAC_NAME>
methane;2-(2-phenyl-1,3-benzothiazol-5-yl)acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methane;2-(2-phenyl-1,3-benzothiazol-5-yl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
methane;2-(2-phenyl-1,3-benzothiazol-5-yl)acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H11NO2S.CH4/c17-14(18)9-10-6-7-13-12(8-10)16-15(19-13)11-4-2-1-3-5-11;/h1-8H,9H2,(H,17,18);1H4

> <PUBCHEM_IUPAC_INCHIKEY>
NLDUAIMEECLTIS-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
285.08234989

> <PUBCHEM_MOLECULAR_FORMULA>
C16H15NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
285.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C.C1=CC=C(C=C1)C2=NC3=C(S2)C=CC(=C3)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C.C1=CC=C(C=C1)C2=NC3=C(S2)C=CC(=C3)CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
78.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
285.08234989

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  6  8
1  9  8
10  11  8
13  14  8
13  15  8
14  17  8
15  18  8
17  19  8
18  19  8
4  5  8
4  9  8
5  6  8
5  8  8
6  10  8
7  11  8
7  8  8

$$$$