56639548
  -OEChem-04242405132D

 56 59  0     1  0  0  0  0  0999 V2000
    9.7340    0.3057    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6778    2.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6679    3.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863   -0.4168    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1608    0.9554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2340    2.4964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708    0.5765    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4904    0.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -0.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4578   -0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064    1.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4689   -1.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3404   -2.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8965    1.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3515   -3.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8510    1.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0827    0.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6105    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8330    0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6349    0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8574    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2340    2.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3875    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8480    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6170    1.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3852    0.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0520    0.3608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6754    1.3653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9212    1.0195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798   -1.2036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933   -1.3671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944    0.2609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903   -0.5633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0696   -1.0080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6634   -0.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4914    1.8045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7136    1.6302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8572   -1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634   -2.4920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2965    0.3505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9522   -2.4983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5460   -1.8125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7316   -3.4042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3584   -4.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9715   -3.3905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4890    2.6429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6299   -0.1046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2254   -0.5834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9650    3.0550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9789    2.6429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425   -0.5834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2087    1.5193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8380   -0.1047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 23  1  0  0  0  0
  2 15  2  0  0  0  0
  3 25  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 43  1  0  0  0  0
  6 20  1  0  0  0  0
  6 25  1  0  0  0  0
  6 52  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  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 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 17  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 49  1  0  0  0  0
 19 22  2  0  0  0  0
 19 50  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  1  0  0  0  0
 24 27  2  0  0  0  0
 26 29  1  0  0  0  0
 26 54  1  0  0  0  0
 27 28  1  0  0  0  0
 27 53  1  0  0  0  0
 28 29  2  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56639548

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
587

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAABYAAAAABQAAAHgQQAAAADCjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYDLglZGUIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H27N3O2S/c1-2-3-12-26-13-6-7-17(26)15-24-22(27)16-10-11-21-19(14-16)25-23(28)18-8-4-5-9-20(18)29-21/h4-5,8-11,14,17H,2-3,6-7,12-13,15H2,1H3,(H,24,27)(H,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
CTWYKRYSXZDMJU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
409.18239829

> <PUBCHEM_MOLECULAR_FORMULA>
C23H27N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
409.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCN1CCCC1CNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCN1CCCC1CNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.18239829

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
17  18  8
17  19  8
18  20  8
19  22  8
20  21  8
21  22  8
23  24  8
23  26  8
24  27  8
26  29  8
27  28  8
28  29  8
7  12  3

$$$$