71449854
  -OEChem-05032416592D

 54 57  0     0  0  0  0  0  0999 V2000
   10.5756    0.1220    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0493   -2.9021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3076   -1.8780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814   -1.9154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1775   -1.4054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5756   -1.8780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663   -1.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4807   -2.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455   -1.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3134   -1.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0454   -1.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9095   -1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8156   -1.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095   -1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9095   -0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095   -0.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8156    0.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4416   -0.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4416   -1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3076    0.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3076    1.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1736    1.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1736    2.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4416    1.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3076    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4416    2.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0397    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9742   -0.9741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633   -1.1498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479   -3.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1007   -2.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834   -1.7988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4998   -2.6243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379   -3.3764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972   -3.7110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422   -0.9356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0451   -0.9387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167   -2.3853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7138   -2.3822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1751   -0.7854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8228   -2.5326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3738   -0.0451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8228    0.7767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5756   -2.4980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8446   -0.1880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7106    1.3120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9047    1.3120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3076    3.7420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9047    2.9320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3497    2.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5766    3.4320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7297    3.6590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  2  0  0  0  0
  3 21  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 42  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  6 46  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 19 45  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 47  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 48  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 49  1  0  0  0  0
 27 28  2  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71449854

> <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>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAACxQAAAHgQQAAAADAjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYDLglZGUIQhglgDoyYcciECOEAACQAAAAQAgAASAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2Z)-2-(m-tolylmethylene)-3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzothiazine-6-carboxamide

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z)-3-keto-2-(3-methylbenzylidene)-N-(2-pyrrolidinoethyl)-4H-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25N3O2S/c1-16-5-4-6-17(13-16)14-21-23(28)25-19-15-18(7-8-20(19)29-21)22(27)24-9-12-26-10-2-3-11-26/h4-8,13-15H,2-3,9-12H2,1H3,(H,24,27)(H,25,28)/b21-14-

> <PUBCHEM_IUPAC_INCHIKEY>
LPJFPKOKZZHARA-STZFKDTASA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
407.16674822

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
407.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC=C1)C=C2C(=O)NC3=C(S2)C=CC(=C3)C(=O)NCCN4CCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC=C1)/C=C\2/C(=O)NC3=C(S2)C=CC(=C3)C(=O)NCCN4CCCC4

> <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>
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>
14  15  8
14  17  8
15  16  8
16  18  8
17  19  8
18  19  8
23  24  8
23  26  8
24  25  8
25  27  8
26  28  8
27  28  8

$$$$