68001930
  -OEChem-05052407212D

 34 36  0     0  0  0  0  0  0999 V2000
    6.9338    1.4947    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075   -1.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -0.5053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -0.0328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678   -0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678    0.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    0.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738   -0.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738    1.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -0.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    1.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    0.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -0.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319   -0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    1.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979   -0.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639    0.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639   -0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0119   -0.5879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4104    0.1024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -1.1253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1810   -1.1599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1810    2.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    2.1147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9950   -0.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    2.1147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979   -1.1253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8009    1.3047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8009   -0.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334    0.5872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 15  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  3  0  0  0
  9 11  2  0  0  0  0
  9 24  1  0  0  0  0
 10 13  2  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68001930

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
390

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHgQQAAAADAjB2AQwwYLAAAiIAiVSUACCAAAlChAIiJ0IZMgIIDLglZGEIQhgkADoyYcciACOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-benzylidene-3,4-dihydro-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(phenylmethylene)-3,4-dihydro-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-benzylidene-3,4-dihydro-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-benzylidene-3,4-dihydro-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(phenylmethylidene)-3,4-dihydro-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-benzal-3,4-dihydro-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14N2OS/c17-16(19)12-6-7-15-14(9-12)18-10-13(20-15)8-11-4-2-1-3-5-11/h1-9,18H,10H2,(H2,17,19)

> <PUBCHEM_IUPAC_INCHIKEY>
WLKWYQDWVHGGKL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
282.08268425

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14N2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
282.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(=CC2=CC=CC=C2)SC3=C(N1)C=C(C=C3)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(=CC2=CC=CC=C2)SC3=C(N1)C=C(C=C3)C(=O)N

> <PUBCHEM_CACTVS_TPSA>
80.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.08268425

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  13  8
14  16  8
14  17  8
16  18  8
17  19  8
18  20  8
19  20  8
5  7  8
5  9  8
7  10  8
8  12  1
9  11  8

$$$$