23287627
  -OEChem-05032420152D

 44 47  0     0  0  0  0  0  0999 V2000
    4.6660    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.7153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.9171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541   -4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741   -3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  2  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  5 16  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  2  0  0  0  0
 14 31  1  0  0  0  0
 15 19  2  0  0  0  0
 15 32  1  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 20  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23287627

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
542

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx0AAAHgQAAAAADAzB2gY/x5MIFAioAjV3dACC2CF1KjAJ2DE+bNgMJvrk/ZuEMahkxhHI6ce4wQAOAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-benzyl-2-(4-methoxyphenyl)iminopyrido[3,2-e][1,3]thiazin-4-one

> <PUBCHEM_IUPAC_NAME>
3-benzyl-2-(4-methoxyphenyl)iminopyrido[3,2-e][1,3]thiazin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-methoxyphenyl)imino-3-(phenylmethyl)pyrido[3,2-e][1,3]thiazin-4-one

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H17N3O2S/c1-26-17-11-9-16(10-12-17)23-21-24(14-15-6-3-2-4-7-15)20(25)18-8-5-13-22-19(18)27-21/h2-13H,14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
WHYVXRIYCASXBE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
375.10414797

> <PUBCHEM_MOLECULAR_FORMULA>
C21H17N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
375.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)N=C2N(C(=O)C3=C(S2)N=CC=C3)CC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)N=C2N(C(=O)C3=C(S2)N=CC=C3)CC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
80.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
375.10414797

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  12  8
11  12  8
11  15  8
13  17  8
14  18  8
15  19  8
16  22  8
16  23  8
17  20  8
18  20  8
19  21  8
22  24  8
23  25  8
24  26  8
25  26  8
4  10  8
4  9  8
6  12  8
6  21  8
8  13  8
8  14  8
9  11  8

$$$$