4530305
  -OEChem-05032421362D

 60 63  0     0  0  0  0  0  0999 V2000
   11.2275   -0.9505    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1713    1.3524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1614    2.1412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742   -1.0586    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.6544   -0.3008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7275    1.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984   -1.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9516   -1.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531   -2.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -2.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0099   -0.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9643   -0.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7000   -0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3901    0.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    0.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1040    0.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1135    0.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3266   -0.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5763   -0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2937    2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5740   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7275    1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3510    0.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1285   -0.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8570    2.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3415    0.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8810   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1105    0.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8787   -0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555   -0.0828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699   -0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836   -1.1978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5022   -2.0792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3278   -1.3014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494   -1.9468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6237   -2.7245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816   -3.3680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680   -2.8281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2949    0.1694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5171   -0.0049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552   -3.3018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9160   -3.5396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6793   -1.2303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4571   -1.0559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9850    0.5483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2072    0.3739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7900   -0.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9826    1.3867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1234   -1.3608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8498    2.5741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7902    1.7792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7189   -1.8396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3692    2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2062    3.4797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3447    3.3167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4725    1.3867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7361   -1.8396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7023    0.2631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3316   -1.3609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 25  1  0  0  0  0
  2 15  2  0  0  0  0
  3 23  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 31  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 48  1  0  0  0  0
  6 17  1  0  0  0  0
  6 21  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 49  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
 20 50  1  0  0  0  0
 21 26  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 29  1  0  0  0  0
 27 57  1  0  0  0  0
 28 30  1  0  0  0  0
 28 58  1  0  0  0  0
 29 30  2  0  0  0  0
 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
4530305

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
595

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAABYAAAAABQAAAHgQQAAAADAjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIIDLg1ZGEIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-ethyl-6-oxo-N-(3-piperidin-1-ium-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-ethyl-6-oxo-N-[3-(1-piperidin-1-iumyl)propyl]-3-benzo[b][1,4]benzothiazepinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-ethyl-6-oxo-<I>N</I>-(3-piperidin-1-ium-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
5-ethyl-6-oxo-N-(3-piperidin-1-ium-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-ethyl-6-oxidanylidene-N-(3-piperidin-1-ium-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-ethyl-6-keto-N-(3-piperidin-1-ium-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H29N3O2S/c1-2-27-20-17-18(23(28)25-13-8-16-26-14-6-3-7-15-26)11-12-22(20)30-21-10-5-4-9-19(21)24(27)29/h4-5,9-12,17H,2-3,6-8,13-16H2,1H3,(H,25,28)/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
FKCFYPUZVBMDED-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
424.20587338

> <PUBCHEM_MOLECULAR_FORMULA>
C24H30N3O2S+

> <PUBCHEM_MOLECULAR_WEIGHT>
424.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2=C(C=CC(=C2)C(=O)NCCC[NH+]3CCCCC3)SC4=CC=CC=C4C1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C2=C(C=CC(=C2)C(=O)NCCC[NH+]3CCCCC3)SC4=CC=CC=C4C1=O

> <PUBCHEM_CACTVS_TPSA>
79.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.20587338

> <PUBCHEM_TOTAL_CHARGE>
1

> <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>
16  18  8
16  20  8
17  18  8
17  19  8
19  22  8
20  22  8
24  25  8
24  27  8
25  28  8
27  29  8
28  30  8
29  30  8

$$$$