1258664
  -OEChem-06191308332D

 41 44  0     0  0  0  0  0  0999 V2000
   10.6603    1.4400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4202    1.4747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4202   -0.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    0.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4131   -1.2146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8620   -0.3929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8620    1.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 20  2  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 33  1  0  0  0  0
  5 15  2  0  0  0  0
  5 20  1  0  0  0  0
  6 17  1  0  0  0  0
  6 26  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 18  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 34  1  0  0  0  0
 19 23  2  0  0  0  0
 19 35  1  0  0  0  0
 21 25  2  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1258664

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
513

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACB0AAAHgQQAAAADAzh2gY9x5LIFAioAjV3dACC2CF1KjAJ2DE+bNgMJvrk/ZuGOajk0BHI6ce4wSAOAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-benzyloxyanilino)pyrido[3,2-e][1,3]thiazin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-phenylmethoxyanilino)-4-pyrido[3,2-e][1,3]thiazinone

> <PUBCHEM_IUPAC_NAME>
2-(4-phenylmethoxyanilino)pyrido[3,2-e][1,3]thiazin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(4-phenylmethoxyphenyl)amino]pyrido[3,2-e][1,3]thiazin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-benzoxyanilino)pyrido[3,2-e][1,3]thiazin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H15N3O2S/c24-18-17-7-4-12-21-19(17)26-20(23-18)22-15-8-10-16(11-9-15)25-13-14-5-2-1-3-6-14/h1-12H,13H2,(H,22,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
ZKBCZWVZUYRBJL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
361.088498

> <PUBCHEM_MOLECULAR_FORMULA>
C20H15N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
361.417

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)COC2=CC=C(C=C2)NC3=NC(=O)C4=C(S3)N=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)COC2=CC=C(C=C2)NC3=NC(=O)C4=C(S3)N=CC=C4

> <PUBCHEM_CACTVS_TPSA>
88.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
361.088498

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  15  8
1  17  8
10  18  8
10  19  8
11  13  8
12  14  8
16  17  8
16  20  8
16  21  8
18  22  8
19  23  8
21  25  8
22  24  8
23  24  8
25  26  8
5  15  8
5  20  8
6  17  8
6  26  8
7  11  8
7  12  8
8  13  8
8  14  8

$$$$