56639553
  -OEChem-05102418282D

 62 65  0     1  0  0  0  0  0999 V2000
    9.7340    1.0509    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6778    3.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6679    4.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863    0.3284    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1608    1.7006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2340    3.2415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708    1.3217    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4904    1.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -0.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4578   -0.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064    1.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4689   -1.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3404   -1.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3515   -2.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8965    2.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2231   -3.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8510    2.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2342   -4.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0827    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6105    2.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8330    1.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6349    1.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8574    2.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2340    3.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3875    0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8480    2.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3852    1.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6170    2.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0520    1.1059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6754    2.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9212    1.7646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798   -0.4584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933   -0.6219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944    1.0061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903    0.1819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0696   -0.2628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6634    0.4230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4914    2.5497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7136    2.3753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8572   -1.0610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634   -1.7468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9522   -1.7531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5460   -1.0673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2965    1.0956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7398   -2.5513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1460   -3.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8348   -3.2434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4286   -2.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142   -4.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2411   -4.7625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8541   -4.1356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4890    3.3881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6299    0.6405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2254    0.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9650    3.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    0.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9789    3.3880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8380    0.6405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2087    2.2645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 25  1  0  0  0  0
  2 16  2  0  0  0  0
  3 27  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 16  1  0  0  0  0
  5 47  1  0  0  0  0
  6 22  1  0  0  0  0
  6 27  1  0  0  0  0
  6 58  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 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
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 15  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 21 24  2  0  0  0  0
 21 56  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 57  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 26 27  1  0  0  0  0
 26 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 59  1  0  0  0  0
 29 31  1  0  0  0  0
 29 60  1  0  0  0  0
 30 31  2  0  0  0  0
 30 61  1  0  0  0  0
 31 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56639553

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
616

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAABYAAAAABQAAAHgQQAAAADCjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYDLglZGUIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H31N3O2S/c1-2-3-4-7-14-28-15-8-9-19(28)17-26-24(29)18-12-13-23-21(16-18)27-25(30)20-10-5-6-11-22(20)31-23/h5-6,10-13,16,19H,2-4,7-9,14-15,17H2,1H3,(H,26,29)(H,27,30)

> <PUBCHEM_IUPAC_INCHIKEY>
LOKLEPKCZXZSGZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
437.21369841

> <PUBCHEM_MOLECULAR_FORMULA>
C25H31N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
437.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCN1CCCC1CNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCN1CCCC1CNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
437.21369841

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
18  20  8
18  21  8
20  22  8
21  24  8
22  23  8
23  24  8
25  26  8
25  28  8
26  29  8
28  30  8
29  31  8
30  31  8
7  12  3

$$$$