71457006
  -OEChem-05062423432D

 56 58  0     0  0  0  0  0  0999 V2000
   10.7262    0.2704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -2.7537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583   -1.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -1.2571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7262   -1.7296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -1.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -2.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0602   -1.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -1.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9663   -1.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0602   -0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9663    0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923   -0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923   -1.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583    0.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583    1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3243    1.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3243    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923    1.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1903    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9928   -0.7873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958   -0.7903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0674   -2.2369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644   -2.2338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608   -0.7939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -0.7970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9502   -3.3489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460   -2.6571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3258   -0.6371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -1.2380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.0858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.3095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5597   -2.7347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361   -3.5825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1839   -3.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734   -2.3842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5245    0.1033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734    0.9250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7262   -2.3496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9952   -0.0396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8613    1.4604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0553    1.4604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583    3.8904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0553    3.0804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5003    2.7335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7273    3.5804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8803    3.8074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2 14  2  0  0  0  0
  3 21  2  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  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 38  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  6 48  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  2  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  2  0  0  0  0
 24 50  1  0  0  0  0
 25 27  1  0  0  0  0
 25 29  1  0  0  0  0
 26 28  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  2  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71457006

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
605

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHgQQAAAADAjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYDLglZGUIQhglgDoyYcciECOEAACQAAAAQAgAASAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2Z)-N-[2-(diethylamino)ethyl]-2-(m-tolylmethylene)-3-oxo-4H-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2Z)-N-[2-(diethylamino)ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>Z</I>)-<I>N</I>-[2-(diethylamino)ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-4<I>H</I>-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_NAME>
(2Z)-N-[2-(diethylamino)ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2Z)-N-[2-(diethylamino)ethyl]-2-[(3-methylphenyl)methylidene]-3-oxidanylidene-4H-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z)-N-[2-(diethylamino)ethyl]-3-keto-2-(3-methylbenzylidene)-4H-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H27N3O2S/c1-4-26(5-2)12-11-24-22(27)18-9-10-20-19(15-18)25-23(28)21(29-20)14-17-8-6-7-16(3)13-17/h6-10,13-15H,4-5,11-12H2,1-3H3,(H,24,27)(H,25,28)/b21-14-

> <PUBCHEM_IUPAC_INCHIKEY>
NXFIUUQTIPXCBL-STZFKDTASA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
409.18239829

> <PUBCHEM_MOLECULAR_FORMULA>
C23H27N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
409.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)CCNC(=O)C1=CC2=C(C=C1)SC(=CC3=CC=CC(=C3)C)C(=O)N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)CCNC(=O)C1=CC2=C(C=C1)S/C(=C\C3=CC=CC(=C3)C)/C(=O)N2

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.18239829

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
13  17  8
13  18  8
15  16  8
15  17  8
16  19  8
18  19  8
23  24  8
23  26  8
24  25  8
25  27  8
26  28  8
27  28  8

$$$$