20885140
  -OEChem-05092413442D

 53 56  0     1  0  0  0  0  0999 V2000
   11.6434   -0.6652    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5872    1.6376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5773    2.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258   -0.0960    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.0703   -0.0155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1434    1.5254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802   -0.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1159    0.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070    0.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901   -0.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7604    0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5199    0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2526    1.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8060    0.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7424   -0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5294    1.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357   -0.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088   -1.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9922   -0.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9899   -0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7669    0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5444   -0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434    1.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1732   -2.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188   -2.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7574    1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2969   -0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5264    0.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2946   -0.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0952   -0.9450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8730   -0.7707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4008    0.8336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6231    0.6592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264    0.9083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2865    1.4947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2059   -0.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4376    1.7700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608    1.3633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0676    0.5865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3985    1.6720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006   -1.9341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5393   -1.0756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1348   -1.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8744    2.0840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -0.9671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3088   -3.0314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626   -2.5479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8884    1.6719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1520   -1.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1182    0.5484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7475   -1.0756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 22  1  0  0  0  0
  2 14  2  0  0  0  0
  3 23  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 37  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  6 46  1  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 13  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  2  0  0  0  0
 11 19  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 15 20  1  0  0  0  0
 16 41  1  0  0  0  0
 17 24  1  0  0  0  0
 17 42  1  0  0  0  0
 18 25  2  0  0  0  0
 18 43  1  0  0  0  0
 19 20  2  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 27  2  0  0  0  0
 22 28  2  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 29  1  0  0  0  0
 27 50  1  0  0  0  0
 28 30  1  0  0  0  0
 28 51  1  0  0  0  0
 29 30  2  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20885140

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
595

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAAwYMAABYAAAAABUAAAHgQQAAAADAjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYDLglZGUIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(N-ethylanilino)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(N-ethylanilino)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(<I>N</I>-ethylanilino)ethyl]-6-oxo-5<I>H</I>-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(N-ethylanilino)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[ethyl(phenyl)amino]ethyl]-6-oxidanylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(N-ethylanilino)ethyl]-6-keto-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H23N3O2S/c1-2-27(18-8-4-3-5-9-18)15-14-25-23(28)17-12-13-22-20(16-17)26-24(29)19-10-6-7-11-21(19)30-22/h3-13,16H,2,14-15H2,1H3,(H,25,28)(H,26,29)

> <PUBCHEM_IUPAC_INCHIKEY>
OXGXGXSDFVHHMO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
417.15109816

> <PUBCHEM_MOLECULAR_FORMULA>
C24H23N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
417.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
417.15109816

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
10  17  8
10  18  8
11  16  8
11  19  8
12  15  8
12  16  8
15  20  8
17  24  8
18  25  8
19  20  8
21  22  8
21  27  8
22  28  8
24  26  8
25  26  8
27  29  8
28  30  8
29  30  8

$$$$