4668748
  -OEChem-05112414422D

 52 54  0     0  0  0  0  0  0999 V2000
   10.9077   -1.4027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8516    0.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8416    1.6890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901   -0.8334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3346   -0.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4077    0.7880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445   -1.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802   -0.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544   -1.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4714    0.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7842    0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0247   -0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0068   -0.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7937    0.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169    0.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0703   -0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0312    0.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4077    0.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2565   -1.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2542   -1.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8087   -0.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9739    1.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0217    0.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5612   -1.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7907   -0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5589   -1.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3595   -1.6825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1373   -1.5081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6652    0.0961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8874   -0.0783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694   -2.0614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4472   -1.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0907    0.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5508    0.7573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4703   -1.3580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6628    0.9345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1850   -0.6206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -1.0273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150   -1.8040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    1.0326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252    0.6258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3319   -0.1509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8036   -1.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3991   -2.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5325    1.9580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7049    2.2476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4153    1.4200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1527    0.9345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4163   -2.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3825   -0.1891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0118   -1.8131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 22  1  0  0  0  0
  2 17  2  0  0  0  0
  3 19  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 17  1  0  0  0  0
  5 36  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 15  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 16  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 24  2  0  0  0  0
 20 21  2  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 25  2  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 26  1  0  0  0  0
 24 49  1  0  0  0  0
 25 27  1  0  0  0  0
 25 50  1  0  0  0  0
 26 27  2  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4668748

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
526

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHgQQAAAADAjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYDLglZGUIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(diethylamino)ethyl]-5-methyl-6-oxo-3-benzo[b][1,4]benzothiazepinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(diethylamino)ethyl]-5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(diethylamino)ethyl]-5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

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

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

> <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)

> <PUBCHEM_IUPAC_INCHIKEY>
QEKMGJJECIBHDZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
383.16674822

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
383.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)CCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)CCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2C

> <PUBCHEM_CACTVS_TPSA>
78

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
383.16674822

> <PUBCHEM_TOTAL_CHARGE>
0

> <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>
11  13  8
11  14  8
12  14  8
12  20  8
13  21  8
18  22  8
18  24  8
20  21  8
22  25  8
24  26  8
25  27  8
26  27  8

$$$$