53362050
  -OEChem-05062419482D

 54 57  0     1  0  0  0  0  0999 V2000
   10.1961    0.1180    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6698   -2.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9281   -1.8820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1540   -1.8264    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.7980   -1.4095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1961   -1.8820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660   -1.4162    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9576   -0.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9787   -0.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820   -1.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339   -1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9499   -2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6660   -1.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5300   -1.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4361   -1.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5300   -0.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3300   -1.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3300   -0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4361    0.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0621   -0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0621   -1.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9281    0.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9281    1.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0621    1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7942    1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0621    2.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7942    2.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9281    3.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0359   -2.0354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5776   -0.4196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200    0.1948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1680    0.3725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    0.0321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790   -0.7233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0689   -1.5482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5372   -2.3893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3343   -2.3862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0385   -3.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696   -2.8246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7956   -0.7895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8061   -2.5291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4111   -3.3119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1939   -3.7069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4433   -2.5366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9943   -0.0491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4433    0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1961   -2.5020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4651   -0.1920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5252    1.3080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3311    1.3080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5252    2.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3311    2.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9281    3.7380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 21  1  0  0  0  0
  2 14  2  0  0  0  0
  3 22  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 41  1  0  0  0  0
  6 18  1  0  0  0  0
  6 22  1  0  0  0  0
  6 48  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 17 20  2  0  0  0  0
 17 46  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 50  1  0  0  0  0
 26 28  2  0  0  0  0
 26 51  1  0  0  0  0
 27 29  2  0  0  0  0
 27 52  1  0  0  0  0
 28 29  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53362050

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
632

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAACxQAAAHgQQAAAADCjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYDLglZGUIQhglgDoyYcciACOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2Z)-2-benzylidene-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2Z)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-oxo-2-(phenylmethylene)-4H-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>Z</I>)-2-benzylidene-<I>N</I>-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-4<I>H</I>-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_NAME>
(2Z)-2-benzylidene-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2Z)-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxidanylidene-2-(phenylmethylidene)-4H-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z)-2-benzal-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-keto-4H-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25N3O2S/c1-2-26-12-6-9-18(26)15-24-22(27)17-10-11-20-19(14-17)25-23(28)21(29-20)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,13-14,18H,2,6,9,12,15H2,1H3,(H,24,27)(H,25,28)/b21-13-

> <PUBCHEM_IUPAC_INCHIKEY>
NSFXNYRTFOGQJW-BKUYFWCQSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
407.16674822

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
407.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CCCC1CNC(=O)C2=CC3=C(C=C2)SC(=CC4=CC=CC=C4)C(=O)N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1CCCC1CNC(=O)C2=CC3=C(C=C2)S/C(=C\C4=CC=CC=C4)/C(=O)N3

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.16674822

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
15  16  8
15  17  8
16  18  8
17  20  8
18  19  8
19  20  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
7  11  3

$$$$