51409433
  -OEChem-05102418012D

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    3.1852    4.9176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
51409433

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
584

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAASAAAAAwYAAABYAAAAAB0AAAHwQQAAAADAzl2A6wxYPABEiIAq1S0ACCCAAlKhAIiJ2ObMgMZjLktbuWOSjk1hHo6Ye/yCCOAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(4-fluorophenyl)methyl]-2-[(2R)-2-(2-furyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(4-fluorophenyl)methyl]-2-[(2R)-2-(2-furanyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(4-fluorophenyl)methyl]-2-[(2<I>R</I>)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[(4-fluorophenyl)methyl]-2-[(2R)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(4-fluorophenyl)methyl]-2-[(2R)-2-(furan-2-yl)-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-5-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-fluorobenzyl)-2-[(2R)-2-(2-furyl)-4-keto-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H19FN2O3S/c23-16-9-7-15(8-10-16)13-24-21(26)14-25-17-4-1-2-6-19(17)29-20(12-22(25)27)18-5-3-11-28-18/h1-11,20H,12-14H2,(H,24,26)/t20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CDXZQTVMGLGNRP-HXUWFJFHSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
410.11004181

> <PUBCHEM_MOLECULAR_FORMULA>
C22H19FN2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
410.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(SC2=CC=CC=C2N(C1=O)CC(=O)NCC3=CC=C(C=C3)F)C4=CC=CO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H](SC2=CC=CC=C2N(C1=O)CC(=O)NCC3=CC=C(C=C3)F)C4=CC=CO4

> <PUBCHEM_CACTVS_TPSA>
87.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.11004181

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
10  12  8
10  15  8
12  16  8
14  18  8
15  19  8
16  20  8
18  22  8
19  20  8
22  23  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
3  14  8
3  23  8
8  30  6

$$$$