25067463
  -OEChem-04192408372D

 31 33  0     0  0  0  0  0  0999 V2000
    4.6783   -0.3833    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.4214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.9815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    1.8244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    1.8244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    0.4214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2249   -2.4867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0719   -2.7136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2988   -1.8667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 19  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 21  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 28  1  0  0  0  0
 18 27  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25067463

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
401

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgBQAAAHgQAQAAADAiB2AIyyYIABACIAiXSWACCABAlAgAIiBkAbMgIJjLAtZmEMQhkxAHI6Ye8yCCOAAAAQAAEAAAAAACAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 3-(3-oxo-1,2-benzothiazol-2-yl)benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 3-(3-oxo-1,2-benzothiazol-2-yl)benzoate

> <PUBCHEM_IUPAC_NAME>
methyl 3-(3-oxo-1,2-benzothiazol-2-yl)benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 3-(3-oxidanylidene-1,2-benzothiazol-2-yl)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-keto-1,2-benzothiazol-2-yl)benzoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H11NO3S/c1-19-15(18)10-5-4-6-11(9-10)16-14(17)12-7-2-3-8-13(12)20-16/h2-9H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
YZRVQRVLCVYTKC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
285.04596439

> <PUBCHEM_MOLECULAR_FORMULA>
C15H11NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
285.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=CC(=CC=C1)N2C(=O)C3=CC=CC=C3S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=CC(=CC=C1)N2C(=O)C3=CC=CC=C3S2

> <PUBCHEM_CACTVS_TPSA>
71.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
285.04596439

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  5  8
1  8  8
10  14  8
11  15  8
12  16  8
13  17  8
14  18  8
15  17  8
16  18  8
5  9  8
6  11  8
6  8  8
6  9  8
7  10  8
7  12  8
8  13  8

$$$$