20861162
  -OEChem-04182416192D

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M  END
> <PUBCHEM_COMPOUND_CID>
20861162

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
940

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQBAAAAAAAAAAAAAAAAAAWAAAAAwYMAABYAAAAABUAAAHwQQAAAADCjB2AwywYPAAAqIAiVSUHDCAAAlChAIiJ0IZMgIYDLglZGUIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H28FN3O4S/c1-2-31-15-7-9-21(31)17-30-27(33)19-13-14-26-24(16-19)32(18-20-8-3-5-11-23(20)29)28(34)22-10-4-6-12-25(22)37(26,35)36/h3-6,8,10-14,16,21H,2,7,9,15,17-18H2,1H3,(H,30,33)

> <PUBCHEM_IUPAC_INCHIKEY>
AOKXAGNOTFDICG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
521.17845572

> <PUBCHEM_MOLECULAR_FORMULA>
C28H28FN3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
521.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CCCC1CNC(=O)C2=CC3=C(C=C2)S(=O)(=O)C4=CC=CC=C4C(=O)N3CC5=CC=CC=C5F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1CCCC1CNC(=O)C2=CC3=C(C=C2)S(=O)(=O)C4=CC=CC=C4C(=O)N3CC5=CC=CC=C5F

> <PUBCHEM_CACTVS_TPSA>
95.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
521.17845572

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
10  14  3
18  21  8
18  23  8
19  20  8
19  21  8
20  24  8
22  25  8
22  28  8
23  24  8
25  30  8
28  31  8
29  33  8
29  34  8
30  32  8
31  32  8
33  35  8
34  36  8
35  37  8
36  37  8

$$$$