68606625
  -OEChem-05062417402D

 55 58  0     1  0  0  0  0  0999 V2000
    8.9088   -1.5628    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1588    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    3.8908    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7823   -2.9074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3104    1.2435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8264   -2.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    1.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -0.4393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9088    0.6842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -2.1714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -0.4393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9339   -1.3403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9339    0.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9588   -2.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6906   -0.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6906    0.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -1.3054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0000    0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1647   -2.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5846   -1.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5846    0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4973   -3.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4971   -3.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4907   -0.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4907    0.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    2.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    3.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1701    0.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1076   -1.5398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0468    1.2886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800   -1.3054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174    0.2147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1077   -0.1839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.7709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5774   -2.0939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5774    1.2153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0369   -0.1293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900    0.0976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9631   -0.7493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1455   -4.4013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8739   -4.3582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0264   -1.2722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800   -2.1714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -2.7083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0264    0.3936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200    2.1588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    0.7558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    3.5617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5 13  2  0  0  0  0
  6 15  2  0  0  0  0
  7 16  2  0  0  0  0
 11  8  1  6  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 37  1  0  0  0  0
 19 10  1  1  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  1  0  0  0
 14 21  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  2  0  0  0  0
 19 25  1  0  0  0  0
 19 38  1  0  0  0  0
 20 24  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 26  1  0  0  0  0
 21 41  1  0  0  0  0
 22 28  1  0  0  0  0
 22 42  1  0  0  0  0
 23 29  1  0  0  0  0
 23 43  1  0  0  0  0
 24 30  2  0  0  0  0
 24 31  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 27  2  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  2  0  0  0  0
 28 49  1  0  0  0  0
 29 52  1  0  0  0  0
 30 33  1  0  0  0  0
 30 53  1  0  0  0  0
 31 32  2  0  0  0  0
 31 54  1  0  0  0  0
 32 34  1  0  0  0  0
 33 34  2  0  0  0  0
 34 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68606625

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
765

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYBAAAAAAAAAAAAAAAAAASAAAAAwYAAABYAAAAAB0AAAHwQQAAAADCzl2A6yxYPABEiIAq1S0ACCCAAlKhAIiJ2ObMgMZjrktbuWOSjm1jHo6Ye/yKCOAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,3R)-2-(2-furyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-N-[2-(3,5-difluorophenyl)-1-oxoethyl]-N-[(2S,3R)-2-(2-furanyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-<I>N</I>-[2-(3,5-difluorophenyl)acetyl]-<I>N</I>-[(2<I>S</I>,3<I>R</I>)-2-(furan-2-yl)-4-oxo-3,5-dihydro-2<I>H</I>-1,5-benzothiazepin-3-yl]propanamide

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,3R)-2-(furan-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-N-[2-[3,5-bis(fluoranyl)phenyl]ethanoyl]-N-[(2S,3R)-2-(furan-2-yl)-4-oxidanylidene-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,3R)-2-(2-furyl)-4-keto-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H21F2N3O4S/c1-13(27)24(32)29(20(30)11-14-9-15(25)12-16(26)10-14)21-22(18-6-4-8-33-18)34-19-7-3-2-5-17(19)28-23(21)31/h2-10,12-13,21-22H,11,27H2,1H3,(H,28,31)/t13-,21-,22+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QDFRVQIRGIAYDS-QVXRUGPVSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
485.12208366

> <PUBCHEM_MOLECULAR_FORMULA>
C24H21F2N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
485.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)N(C1C(SC2=CC=CC=C2NC1=O)C3=CC=CO3)C(=O)CC4=CC(=CC(=C4)F)F)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C(=O)N([C@H]1[C@H](SC2=CC=CC=C2NC1=O)C3=CC=CO3)C(=O)CC4=CC(=CC(=C4)F)F)N

> <PUBCHEM_CACTVS_TPSA>
131

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
485.12208366

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
19  10  5
12  36  5
14  21  8
17  18  8
17  22  8
18  23  8
21  26  8
22  28  8
23  29  8
24  30  8
24  31  8
26  27  8
28  29  8
30  33  8
31  32  8
32  34  8
33  34  8
4  14  8
4  27  8
11  8  6

$$$$