20861015
  -OEChem-05062421322D

 64 68  0     1  0  0  0  0  0999 V2000
    9.7340   -1.7161    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    5.6778    0.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6679    1.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7339   -2.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863   -2.4386    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1608   -1.0664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2340    0.4745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708   -1.4453    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4904   -1.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4578   -2.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4689   -3.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8965   -0.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8510   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6105   -0.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200    0.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8330   -1.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0827   -1.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -2.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8001    1.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2340    0.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8574   -0.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6349   -1.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3634    2.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8480    0.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3875   -2.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6170   -0.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3852   -1.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9295    3.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3606    2.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4929    3.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9239    2.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4901    3.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0520   -1.6611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6754   -0.6565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9212   -1.0024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944   -1.7610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903   -2.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798   -3.2254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933   -3.3889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4914   -0.2174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7136   -0.3917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0696   -3.0299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6634   -2.3441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2965   -1.6714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490   -3.9358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4758   -4.5489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0889   -3.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4890    0.6210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6299   -2.1265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2254   -2.6052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3562    1.8084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2967    1.0136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9789    0.6210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425   -2.6053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2087   -0.5026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8380   -2.1266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3113    3.1490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6296    1.5684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2239    4.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5422    2.9069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8393    4.3665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  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
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 47  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 14  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  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 51  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 26  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  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 31  2  0  0  0  0
 26 32  1  0  0  0  0
 27 29  1  0  0  0  0
 27 56  1  0  0  0  0
 28 30  1  0  0  0  0
 28 57  1  0  0  0  0
 29 30  2  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
 31 33  1  0  0  0  0
 31 60  1  0  0  0  0
 32 34  2  0  0  0  0
 32 61  1  0  0  0  0
 33 35  2  0  0  0  0
 33 62  1  0  0  0  0
 34 35  1  0  0  0  0
 34 63  1  0  0  0  0
 35 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20861015

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
785

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYMAABYAAAAABUAAAHgQQAAAADCjB2AQywYPAAAqIAiVSUEDCAAAlChAIiJ0IZMgIYDLglZGUIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-6,11-dioxo-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(1-ethyl-2-pyrrolidinyl)methyl]-6,11-dioxo-5-(phenylmethyl)-3-benzo[b][1,4]benzothiazepinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-benzyl-<I>N</I>-[(1-ethylpyrrolidin-2-yl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
5-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(1-ethylpyrrolidin-2-yl)methyl]-6,11-bis(oxidanylidene)-5-(phenylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-6,11-diketo-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H29N3O3S/c1-2-30-16-8-11-22(30)18-29-27(32)21-14-15-26-24(17-21)31(19-20-9-4-3-5-10-20)28(33)23-12-6-7-13-25(23)35(26)34/h3-7,9-10,12-15,17,22H,2,8,11,16,18-19H2,1H3,(H,29,32)

> <PUBCHEM_IUPAC_INCHIKEY>
ZXZHKBALOLLGBT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
487.19296297

> <PUBCHEM_MOLECULAR_FORMULA>
C28H29N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
487.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CCCC1CNC(=O)C2=CC3=C(C=C2)S(=O)C4=CC=CC=C4C(=O)N3CC5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1CCCC1CNC(=O)C2=CC3=C(C=C2)S(=O)C4=CC=CC=C4C(=O)N3CC5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
88.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
487.19296297

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
1  25  3
16  18  8
16  20  8
17  18  8
17  19  8
19  21  8
20  21  8
24  25  8
24  27  8
25  28  8
26  31  8
26  32  8
27  29  8
28  30  8
29  30  8
31  33  8
32  34  8
33  35  8
34  35  8
8  12  3

$$$$