4476969
  -OEChem-06191318122D

 52 55  0     0  0  0  0  0  0999 V2000
    4.6783   -4.2970    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883   -4.8833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709   -5.2485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    0.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637    2.8094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.7370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.4922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    0.7022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746    1.6527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -3.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -0.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -1.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -2.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -0.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138   -2.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -0.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -1.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174    3.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067    2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8959    3.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496    4.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2066    4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5602    5.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5387    5.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    3.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742   -0.7006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385   -1.4806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.3022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427   -2.8644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0279   -2.5303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    0.2153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5311   -0.9905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3572    0.5743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.2691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6429    3.9640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8132    4.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461    5.5038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7313    5.8379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6701    2.4090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1489    3.1435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    3.6223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
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  4 21  2  0  0  0  0
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 14 20  1  0  0  0  0
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 29 31  1  0  0  0  0
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 30 48  1  0  0  0  0
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 32 51  1  0  0  0  0
 32 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4476969

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
816

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAQAAAAAwYMAAAAAAAEABUAAAHgQYQAAADAzB2AYzx4NiBAKoAjdzcHDSCBAhIgAbiBiubJgMZqLEubuUMChk2BHI6AeQwCAOAAAAAAAMAAAAAAAAABgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-N-[(2-methoxyphenyl)methyleneamino]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-N-[(2-methoxyphenyl)methylideneamino]acetamide

> <PUBCHEM_IUPAC_NAME>
2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-N-[(2-methoxyphenyl)methylideneamino]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]-phenyl-amino]-N-[(2-methoxyphenyl)methylideneamino]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(N-(1,1-diketo-1,2-benzothiazol-3-yl)anilino)-N-(o-anisylideneamino)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H20N4O4S/c1-31-20-13-7-5-9-17(20)15-24-25-22(28)16-27(18-10-3-2-4-11-18)23-19-12-6-8-14-21(19)32(29,30)26-23/h2-15H,16H2,1H3,(H,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
YQRPMQOKAUFGAE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
448.120526

> <PUBCHEM_MOLECULAR_FORMULA>
C23H20N4O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
448.4943

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1C=NNC(=O)CN(C2=CC=CC=C2)C3=NS(=O)(=O)C4=CC=CC=C43

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1C=NNC(=O)CN(C2=CC=CC=C2)C3=NS(=O)(=O)C4=CC=CC=C43

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
448.120526

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  15  8
12  16  8
14  19  8
14  20  8
15  17  8
16  18  8
17  18  8
19  22  8
20  23  8
22  24  8
23  24  8
25  27  8
25  28  8
27  29  8
28  30  8
29  31  8
30  31  8
9  26  1

$$$$