56639533
  -OEChem-05072411592D

 44 47  0     1  0  0  0  0  0999 V2000
    9.7340   -0.9761    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6778    1.3267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6679    2.1155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863   -1.6986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1608   -0.3264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2340    1.2145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708   -0.7053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4904   -0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -2.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064   -0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8965    0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8510    0.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200    0.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6105    0.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8330   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0827   -0.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8574    0.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6349   -0.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2340    1.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8480    0.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3875   -1.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6170    0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3852   -0.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0520   -0.9211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6754    0.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9212   -0.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944   -1.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903   -1.8451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798   -2.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933   -2.6489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267   -2.0026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4914    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7136    0.3483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2965   -0.9314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4890    1.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6299   -1.3865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2254   -1.8652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9650    1.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9789    1.3610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425   -1.8652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2087    0.2374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8380   -1.3866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  2  0  0  0  0
  3 21  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 33  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 36  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56639533

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
515

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAABYAAAAABQAAAHgQQAAAADCjB2AQwwYLAAAiIAiVSUACCAAAlChAIiJ0IZMgIYDLglZGUIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19N3O2S/c23-18(21-11-13-4-3-9-20-13)12-7-8-17-15(10-12)22-19(24)14-5-1-2-6-16(14)25-17/h1-2,5-8,10,13,20H,3-4,9,11H2,(H,21,23)(H,22,24)/t13-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JTEDGNAPYGDZRS-CYBMUJFWSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
353.11979803

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
353.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(NC1)CNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[C@@H](NC1)CNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3

> <PUBCHEM_CACTVS_TPSA>
95.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.11979803

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
13  14  8
13  17  8
14  15  8
15  16  8
16  18  8
17  18  8
19  20  8
19  22  8
20  23  8
22  24  8
23  25  8
24  25  8
7  11  6

$$$$