68543778
  -OEChem-05112402502D

 28 30  0     0  0  0  0  0  0999 V2000
    5.8374   -1.4026    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7713    1.6890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374    0.7880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139    0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9364   -0.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9609    0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7384   -0.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234    0.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544   -0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3374    0.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839   -1.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862   -1.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9514    0.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4909   -1.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7204   -0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4886   -1.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5925    0.9345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0684    1.3466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3288   -2.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333   -1.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0824    0.9345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3460   -2.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1850    0.5161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083    0.1094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3122   -0.1891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9415   -1.8131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8  9  2  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68543778

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
307

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIABAAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHgQQAAAADAiB2AAywYLAAAiIAiVSUACCAAAlChAIiB0AZMgIIDLglZGEIQhglADoyYcYiACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methyl-5H-benzo[b][1,4]benzothiazepin-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-5H-benzo[b][1,4]benzothiazepin-6-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-methyl-5<I>H</I>-benzo[b][1,4]benzothiazepin-6-one

> <PUBCHEM_IUPAC_NAME>
3-methyl-5H-benzo[b][1,4]benzothiazepin-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-5H-benzo[b][1,4]benzothiazepin-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methyl-5H-benzo[b][1,4]benzothiazepin-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H11NOS/c1-9-6-7-13-11(8-9)15-14(16)10-4-2-3-5-12(10)17-13/h2-8H,1H3,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
JNUXHEWGPQCJRD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3

> <PUBCHEM_EXACT_MASS>
241.05613515

> <PUBCHEM_MOLECULAR_FORMULA>
C14H11NOS

> <PUBCHEM_MOLECULAR_WEIGHT>
241.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
241.05613515

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
11  12  8
13  16  8
14  17  8
16  17  8
4  5  8
4  8  8
5  11  8
6  13  8
6  7  8
7  14  8
8  9  8
9  12  8

$$$$