4668747
  -OEChem-05112422582D

 53 55  0     0  0  0  0  0  0999 V2000
   10.9077   -0.9854    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8516    1.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8416    2.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901   -0.4161    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3346   -0.3357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4077    1.2053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445   -0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357   -0.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917   -1.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802   -0.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0690   -2.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0703    0.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0247    0.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7842    0.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7937    0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0068   -0.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2565   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2542   -1.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0312    0.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4077    1.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8087   -0.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9739    2.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0217    0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5612   -1.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7907    0.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5589   -0.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8751    0.1756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3595   -1.2652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1373   -1.0909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206    0.4329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429    0.2586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8410   -1.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0154   -1.8633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6652    0.5134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8874    0.3390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.3389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5439   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200   -1.2512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6129   -2.5262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4889   -2.5624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5251   -1.6863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4703   -0.9407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6628    1.3518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8036   -1.3958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3991   -1.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5325    2.3752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7049    2.6648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4153    1.8372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1527    1.3518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4163   -1.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3825    0.2282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0118   -1.3958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 22  1  0  0  0  0
  2 13  2  0  0  0  0
  3 21  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 28  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 43  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  2  0  0  0  0
 22 25  2  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 26  1  0  0  0  0
 24 50  1  0  0  0  0
 25 27  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  2  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
4668747

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
526

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHgQQAAAADAjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYDLglZGUIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
diethyl-[2-[(5-methyl-6-oxo-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]ethyl]ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
diethyl-[2-[[(5-methyl-6-oxo-3-benzo[b][1,4]benzothiazepinyl)-oxomethyl]amino]ethyl]ammonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
diethyl-[2-[(5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl)amino]ethyl]azanium

> <PUBCHEM_IUPAC_NAME>
diethyl-[2-[(5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl)amino]ethyl]azanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
diethyl-[2-[(5-methyl-6-oxidanylidene-benzo[b][1,4]benzothiazepin-3-yl)carbonylamino]ethyl]azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
diethyl-[2-[(6-keto-5-methyl-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]ethyl]ammonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25N3O2S/c1-4-24(5-2)13-12-22-20(25)15-10-11-19-17(14-15)23(3)21(26)16-8-6-7-9-18(16)27-19/h6-11,14H,4-5,12-13H2,1-3H3,(H,22,25)/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
QEKMGJJECIBHDZ-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
384.17457325

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26N3O2S+

> <PUBCHEM_MOLECULAR_WEIGHT>
384.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC[NH+](CC)CCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[NH+](CC)CCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2C

> <PUBCHEM_CACTVS_TPSA>
79.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.17457325

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
14  16  8
14  18  8
15  16  8
15  17  8
17  19  8
18  19  8
20  22  8
20  24  8
22  25  8
24  26  8
25  27  8
26  27  8

$$$$