20876331
  -OEChem-04242407202D

 60 63  0     1  0  0  0  0  0999 V2000
   12.4202    2.5546    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.8494   -2.5546    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.4801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4202    0.4853    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622    1.0199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    0.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4087   -0.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    2.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2688   -1.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301    1.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2573   -2.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1406   -0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1175   -2.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0008   -1.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9892   -2.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5353    0.4154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9371    1.1052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7994   -0.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1899   -1.0948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9371    1.9346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5353    2.6244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.1001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    2.3299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.0450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.0450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.4949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.4949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7168   -2.3284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1478    0.0853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.6399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1103   -3.1545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5413   -0.7409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.7901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -1.9801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3100   -0.0170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3 18  2  0  0  0  0
  4 26  1  0  0  0  0
  4 32  1  0  0  0  0
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  7 19  1  0  0  0  0
  7 49  1  0  0  0  0
  8 11  1  0  0  0  0
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  8 35  1  0  0  0  0
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  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
20876331

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
618

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACxUAAAHwQQAAAADAzF2A6yx4PABAiIAiVSUACCCAAlKhAIiJ0ObMgMJjLktZuEMShk1hHo6Yf82LKOEQABQAAIAQAiAAKAABACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(2,5-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(2,5-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(2,5-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(2,5-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(2,5-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(4-fluorobenzyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H27FN2O3S/c1-31-22-8-9-24(32-2)19(15-22)11-12-28-26(30)20-5-10-25-23(16-20)29(13-14-33-25)17-18-3-6-21(27)7-4-18/h3-10,15-16H,11-14,17H2,1-2H3,(H,28,30)

> <PUBCHEM_IUPAC_INCHIKEY>
PEWAQZDJVNVKEB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
466.17264206

> <PUBCHEM_MOLECULAR_FORMULA>
C26H27FN2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
466.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C(C=C1)OC)CCNC(=O)C2=CC3=C(C=C2)SCCN3CC4=CC=C(C=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C(C=C1)OC)CCNC(=O)C2=CC3=C(C=C2)SCCN3CC4=CC=C(C=C4)F

> <PUBCHEM_CACTVS_TPSA>
76.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
466.17264206

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
12  16  8
13  14  8
14  17  8
15  21  8
15  22  8
16  17  8
21  24  8
22  25  8
23  26  8
23  27  8
24  28  8
25  28  8
26  30  8
27  29  8
29  31  8
30  31  8
9  12  8
9  13  8

$$$$