60489859
  -OEChem-04232418182D

 51 54  0     1  0  0  0  0  0999 V2000
    6.1952   -3.9970    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5052   -1.3460    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1444   -2.7134    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1377   -0.9852    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6636    3.2153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3732   -0.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4855    1.9456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1952   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749    3.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6802    4.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080    2.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7863   -2.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2202   -1.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2202   -3.7745    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9770   -2.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2185    1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9770   -3.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4177   -0.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5967   -4.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6846   -0.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8709   -1.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1741    1.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8709   -3.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7770   -2.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7290   -0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071    0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7770   -3.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6411   -1.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999    3.9306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319    4.8391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058    5.0505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4792    4.1596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592    3.2519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930    1.7629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3016   -2.4869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3016   -3.2600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2202   -1.3525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6158   -1.8346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4250   -4.3597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120   -4.1697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2102   -5.0410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0815   -4.9428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8638   -1.2189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4035    0.1078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3120    2.1647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8638   -4.5281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5911   -0.9941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4996    1.0628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3127   -3.7064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 30  1  0  0  0  0
  5 12  2  0  0  0  0
  6 19  2  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 36  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 20  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 21  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 27  2  0  0  0  0
 21 28  1  0  0  0  0
 22 26  2  0  0  0  0
 22 45  1  0  0  0  0
 23 27  1  0  0  0  0
 23 46  1  0  0  0  0
 24 28  2  0  0  0  0
 24 47  1  0  0  0  0
 25 29  2  0  0  0  0
 25 48  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60489859

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
647

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYBAAAAAAAAAAAAAGAAAAAAAAAAwYAAABYAAAAABQAAAHwQQAAAADQjF2BSywYPAAAiIAiVSUACCAAAlChAIiB0IZMgIIDLglZGEIQhglgDoyYcYiQCeGAAAQAAAAQAwAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]phenyl]cyclopropanecarboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-oxomethyl]phenyl]cyclopropanecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2<I>H</I>-1,5-benzothiazepine-5-carbonyl]phenyl]cyclopropanecarboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]phenyl]cyclopropanecarboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]carbonyl]phenyl]cyclopropanecarboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]phenyl]cyclopropanecarboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21F3N2O2S/c1-13-10-11-27(18-12-16(22(23,24)25)6-9-19(18)30-13)21(29)15-4-7-17(8-5-15)26-20(28)14-2-3-14/h4-9,12-14H,2-3,10-11H2,1H3,(H,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
BWYJUIVUCXZDBK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
434.12758358

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21F3N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
434.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCN(C2=C(S1)C=CC(=C2)C(F)(F)F)C(=O)C3=CC=C(C=C3)NC(=O)C4CC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCN(C2=C(S1)C=CC(=C2)C(F)(F)F)C(=O)C3=CC=C(C=C3)NC(=O)C4CC4

> <PUBCHEM_CACTVS_TPSA>
74.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
434.12758358

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
15  20  3
16  18  8
16  22  8
17  23  8
17  24  8
18  25  8
21  27  8
21  28  8
22  26  8
23  27  8
24  28  8
25  29  8
26  29  8

$$$$