68663076
  -OEChem-04252413022D

 65 67  0     1  0  0  0  0  0999 V2000
    9.5323    3.2327    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0061    0.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2644    1.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2644   -2.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343    1.7052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    1.1952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    1.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702    1.2018    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2740    0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    1.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4099   -0.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420    0.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1304    2.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0022    1.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2625    3.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9945    3.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8663    1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7724    1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8663    2.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    2.7327    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.3984    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7724    3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2644    3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2644   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1304   -3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    1.8218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4883   -0.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    0.3119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989    2.1750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0019    2.1719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132   -0.7780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8103   -0.7749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9310    0.3005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322   -0.3882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5947    2.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704    3.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243    3.5098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9545    2.6637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3066    2.6728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5302    3.5206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6824    3.7442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7795    0.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9218    0.3403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3203   -0.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3306    3.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    3.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0089   -0.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6104    0.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7795    3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7878   -1.1597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1863   -1.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5744    2.6957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8013    3.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9544    3.7696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8750   -1.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4764   -1.1847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8204   -3.8043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6673   -3.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4404   -2.7304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 23  1  0  0  0  0
  2 14  2  0  0  0  0
  3 24  2  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 41  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 40  1  0  0  0  0
 14 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 48  1  0  0  0  0
 20 26  1  0  0  0  0
 21 25  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 26  2  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 23 52  1  0  0  0  0
 25 27  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 29  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68663076

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
588

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MABAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACxAAAAHgQQAAAADCjl2AaywYPABAiIAiVSUACCAAAlChAIiJ0IZMgIYDLglZGUIQhklgDoyYc8iACOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-isopropyl-4-(4-methoxybutyl)-2-methyl-3-oxo-N-(3-piperidyl)-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-(4-methoxybutyl)-2-methyl-3-oxo-N-(3-piperidinyl)-N-propan-2-yl-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(4-methoxybutyl)-2-methyl-3-oxo-<I>N</I>-piperidin-3-yl-<I>N</I>-propan-2-yl-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_NAME>
4-(4-methoxybutyl)-2-methyl-3-oxo-N-piperidin-3-yl-N-propan-2-yl-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(4-methoxybutyl)-2-methyl-3-oxidanylidene-N-piperidin-3-yl-N-propan-2-yl-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-isopropyl-3-keto-4-(4-methoxybutyl)-2-methyl-N-(3-piperidyl)-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H35N3O3S/c1-16(2)26(19-8-7-11-24-15-19)23(28)18-9-10-21-20(14-18)25(12-5-6-13-29-4)22(27)17(3)30-21/h9-10,14,16-17,19,24H,5-8,11-13,15H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
NSGTXGIMLRLYHS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
433.23991316

> <PUBCHEM_MOLECULAR_FORMULA>
C23H35N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
433.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(=O)N(C2=C(S1)C=CC(=C2)C(=O)N(C3CCCNC3)C(C)C)CCCCOC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C(=O)N(C2=C(S1)C=CC(=C2)C(=O)N(C3CCCNC3)C(C)C)CCCCOC

> <PUBCHEM_CACTVS_TPSA>
87.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
433.23991316

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
17  19  8
17  22  8
18  19  8
18  20  8
20  26  8
22  26  8
23  28  3
8  5  3

$$$$