58571548
  -OEChem-04272400372D

 31 34  0     0  0  0  0  0  0999 V2000
    8.2332    1.2788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0379   -0.1150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2050    1.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7050    0.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -1.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7050    2.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7050    0.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7050    2.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2050    1.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.9101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.9447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -2.3645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    0.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3950    2.8910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0150    0.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0150    2.8910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8250    1.4880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -2.3540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 22  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  2  0  0  0  0
 13 17  2  0  0  0  0
 13 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 21  1  0  0  0  0
 19 28  1  0  0  0  0
 20 21  2  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
 22 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58571548

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
506

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MABAAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAFiB9AAAHgQAAAAADAyh3gIwz7IIFAisAyzyzACD+KBlKjhImD02bNgMJrrktZuGOyjmwBHo6YeayDCOQAABAAAIAQCAAAIAABACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(1,3-benzothiazol-2-yl)-2-oxo-chromene-7-carbaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
3-(1,3-benzothiazol-2-yl)-2-oxo-1-benzopyran-7-carboxaldehyde

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(1,3-benzothiazol-2-yl)-2-oxochromene-7-carbaldehyde

> <PUBCHEM_IUPAC_NAME>
3-(1,3-benzothiazol-2-yl)-2-oxochromene-7-carbaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(1,3-benzothiazol-2-yl)-2-oxidanylidene-chromene-7-carbaldehyde

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(1,3-benzothiazol-2-yl)-2-keto-chromene-7-carbaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H9NO3S/c19-9-10-5-6-11-8-12(17(20)21-14(11)7-10)16-18-13-3-1-2-4-15(13)22-16/h1-9H

> <PUBCHEM_IUPAC_INCHIKEY>
PBIWUEFTCFDPOU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
307.03031432

> <PUBCHEM_MOLECULAR_FORMULA>
C17H9NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
307.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)N=C(S2)C3=CC4=C(C=C(C=C4)C=O)OC3=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)N=C(S2)C3=CC4=C(C=C(C=C4)C=O)OC3=O

> <PUBCHEM_CACTVS_TPSA>
84.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
307.03031432

> <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  10  8
1  11  8
11  12  8
11  18  8
12  19  8
13  17  8
15  16  8
16  17  8
18  20  8
19  21  8
2  14  8
2  8  8
20  21  8
5  10  8
5  12  8
6  13  8
6  8  8
6  9  8
7  14  8
7  9  8
8  15  8

$$$$