51409440
  -OEChem-05102410442D

 41 44  0     1  0  0  0  0  0999 V2000
    4.9488   -1.7415    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514   -2.2560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3504    1.0648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9488    0.5055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9739   -1.5190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5400   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7306   -0.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9739    0.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1713    1.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7306   -1.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3504   -2.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382    2.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6246    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6246   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164   -3.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5306   -0.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5306   -1.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4827    1.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608    3.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818   -3.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7496    2.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9277    3.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722    3.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2546   -2.3213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552   -0.2315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552   -1.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7426    1.2396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5077    2.0012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6174    1.0366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6174   -2.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969   -3.4826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0664    0.2149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0664   -1.4509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3447    1.2614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2532    3.3182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540   -4.4351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4023   -3.3571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1572    2.3632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0657    4.4201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5177    3.9426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  6  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  0  0  0  0
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 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 22  1  0  0  0  0
 18 35  1  0  0  0  0
 19 23  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51409440

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
437

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAASAAAAAwYAAABYAAAAAB0AAAHgQAAAAADAzl2AawxYMABEiIAq1S0ACCCAAlKhAIiB0ObMgMJjLktZuGOSjkxhHo6Ye/yCCOAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-5-benzyl-2-(2-furyl)-2,3-dihydro-1,5-benzothiazepin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-(2-furanyl)-5-(phenylmethyl)-2,3-dihydro-1,5-benzothiazepin-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-5-benzyl-2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-one

> <PUBCHEM_IUPAC_NAME>
(2R)-5-benzyl-2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-(furan-2-yl)-5-(phenylmethyl)-2,3-dihydro-1,5-benzothiazepin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-5-benzyl-2-(2-furyl)-2,3-dihydro-1,5-benzothiazepin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17NO2S/c22-20-13-19(17-10-6-12-23-17)24-18-11-5-4-9-16(18)21(20)14-15-7-2-1-3-8-15/h1-12,19H,13-14H2/t19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
REIVMIHJPYWQKB-LJQANCHMSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
335.09799996

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
335.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(SC2=CC=CC=C2N(C1=O)CC3=CC=CC=C3)C4=CC=CO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H](SC2=CC=CC=C2N(C1=O)CC3=CC=CC=C3)C4=CC=CO4

> <PUBCHEM_CACTVS_TPSA>
58.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
335.09799996

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  14  8
11  15  8
12  18  8
12  19  8
13  16  8
14  17  8
15  20  8
16  17  8
18  22  8
19  23  8
2  11  8
2  21  8
20  21  8
22  24  8
23  24  8
5  25  6
7  10  8
7  13  8

$$$$