71089332
  -OEChem-04192402072D

 34 36  0     0  0  0  0  0  0999 V2000
    6.4103    0.8047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4939   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1839    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1839   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4939   -1.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1139   -0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4939   -0.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 19  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 18  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  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
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71089332

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
371

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADAyB3gIyz7IIFAisAyTyTACD+KBlKjhImD02bNgMJrLktZuEMShkwBHo6Ye4yDCOQEAABAAAAQCAgAAIAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 4-(6-methoxy-1,3-benzothiazol-2-yl)benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-(6-methoxy-1,3-benzothiazol-2-yl)benzoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 4-(6-methoxy-1,3-benzothiazol-2-yl)benzoate

> <PUBCHEM_IUPAC_NAME>
methyl 4-(6-methoxy-1,3-benzothiazol-2-yl)benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 4-(6-methoxy-1,3-benzothiazol-2-yl)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(6-methoxy-1,3-benzothiazol-2-yl)benzoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13NO3S/c1-19-12-7-8-13-14(9-12)21-15(17-13)10-3-5-11(6-4-10)16(18)20-2/h3-9H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
QQIQDAUYAWDCDP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.1

> <PUBCHEM_EXACT_MASS>
299.06161445

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
299.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
76.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
299.06161445

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

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

$$$$