66584030
  -OEChem-05062415102D

 37 39  0     0  0  0  0  0  0999 V2000
    6.4103    2.4698    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -1.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    2.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    0.8603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3739   -0.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039    1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6139   -0.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4570   -2.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3039   -2.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5309   -1.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9570   -2.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8039   -3.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0309   -2.3551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.6281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3 18  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 19 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
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66584030

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
405

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADAyB3gIyx7IIFAisA6RyRACD+KBnKjhImD22bNgMJrLktbuEMShkwBHo6Ye62PKOQEABBAAIAQCAgAIIABACAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(6-methoxy-1,3-benzothiazol-2-yl)-(3-methoxy-4-methylphenyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6-methoxy-1,3-benzothiazol-2-yl)-(3-methoxy-4-methylphenyl)methanone

> <PUBCHEM_IUPAC_NAME>
(6-methoxy-1,3-benzothiazol-2-yl)-(3-methoxy-4-methylphenyl)methanone

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6-methoxy-1,3-benzothiazol-2-yl)-(3-methoxy-4-methyl-phenyl)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H15NO3S/c1-10-4-5-11(8-14(10)21-3)16(19)17-18-13-7-6-12(20-2)9-15(13)22-17/h4-9H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
REKFRQIWEMVZNN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
313.07726451

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
313.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)C(=O)C2=NC3=C(S2)C=C(C=C3)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)C(=O)C2=NC3=C(S2)C=C(C=C3)OC)OC

> <PUBCHEM_CACTVS_TPSA>
76.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
313.07726451

> <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  7  8
1  9  8
10  12  8
10  15  8
12  13  8
14  15  8
16  18  8
17  19  8
18  19  8
5  8  8
5  9  8
6  13  8
6  14  8
7  16  8
7  8  8
8  17  8

$$$$