52693681
  -OEChem-06191306552D

 38 41  0     0  0  0  0  0  0999 V2000
    3.8047   -0.3540    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6260    2.6950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6260    4.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -3.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1953   -0.3540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5321    3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5321    4.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    4.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -3.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -3.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -4.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7411    2.6251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1429    3.3149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1429    4.1444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7411    4.8341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    2.9196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    5.3496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    1.4196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    4.5396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    1.5396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -2.1662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.1662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -3.5692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631   -4.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900   -5.3012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369   -5.0743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4 21  1  0  0  0  0
  4 23  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 16  2  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 13 18  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52693681

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
433

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MABAAAAAAAAAAAAAAAAAAWAAAAA0YIAAAAAAAFiR9AAAHgQAAAAADAyh3gIyx7IIFAikAyRiRACD+KBhKjhImDw27JgNJqLksZuGOCrkwBHq6AewwDAOAEABBAAIQQAAgAIIABCCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)vinyl]-6-methoxy-1,3-benzothiazole

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethenyl]-6-methoxy-1,3-benzothiazole

> <PUBCHEM_IUPAC_NAME>
2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethenyl]-6-methoxy-1,3-benzothiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethenyl]-6-methoxy-1,3-benzothiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)vinyl]-6-methoxy-1,3-benzothiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H15NO3S/c1-20-13-6-7-14-16(11-13)23-17(19-14)8-5-12-3-2-4-15-18(12)22-10-9-21-15/h2-8,11H,9-10H2,1H3/b8-5+

> <PUBCHEM_IUPAC_INCHIKEY>
HZKAVTPNHCTTFR-VMPITWQZSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
325.077264

> <PUBCHEM_MOLECULAR_FORMULA>
C18H15NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
325.3816

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)N=C(S2)C=CC3=C4C(=CC=C3)OCCO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)N=C(S2)/C=C/C3=C4C(=CC=C3)OCCO4

> <PUBCHEM_CACTVS_TPSA>
68.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
325.077264

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  14  8
1  17  8
11  16  8
12  16  8
14  15  8
14  19  8
15  20  8
19  21  8
20  22  8
21  22  8
5  15  8
5  17  8
6  7  8
6  8  8
7  11  8
8  12  8

$$$$