60353353
  -OEChem-05062418312D

 40 42  0     1  0  0  0  0  0999 V2000
    4.4892   -3.2055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6673    0.3111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870    2.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4892   -0.9586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0804   -2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5143   -1.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5143   -2.9830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2710   -1.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2710   -2.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7117    0.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8908   -3.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012    1.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1650   -1.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1650   -3.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0710   -1.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0710   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4681    2.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875    3.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6802    3.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956   -1.6955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956   -2.4686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5143   -0.5611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098   -1.0431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7190   -3.5682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4060   -3.3783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042   -4.2496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3755   -4.1514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074    0.9374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    0.1757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7725    1.4306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    2.1923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1578   -0.4274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1578   -3.7367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6068   -1.2492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6068   -2.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1290    3.6464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5604    4.3732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844    3.1058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 18  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60353353

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
363

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAASAAAAAwAAAABYAAAAABwAAAHgQAAAAACAzl0AayxYMABEiIAK1S0ACCCAAlKhAIiB0ObMgMJjLktZuGOSjkxhHo6Ye/yCCAAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2-furyl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-furanyl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(furan-2-yl)-1-(2-methyl-3,4-dihydro-2<I>H</I>-1,5-benzothiazepin-5-yl)propan-1-one

> <PUBCHEM_IUPAC_NAME>
3-(furan-2-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(furan-2-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-furyl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19NO2S/c1-13-10-11-18(15-6-2-3-7-16(15)21-13)17(19)9-8-14-5-4-12-20-14/h2-7,12-13H,8-11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
XTJPQZVVKSDEOD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
301.11365002

> <PUBCHEM_MOLECULAR_FORMULA>
C17H19NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
301.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCN(C2=CC=CC=C2S1)C(=O)CCC3=CC=CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCN(C2=CC=CC=C2S1)C(=O)CCC3=CC=CO3

> <PUBCHEM_CACTVS_TPSA>
58.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
301.11365002

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
14  16  8
15  17  8
16  17  8
18  19  8
19  20  8
20  21  8
3  18  8
3  21  8
7  11  3
8  14  8
8  9  8
9  15  8

$$$$