60374472
  -OEChem-05072403382D

 41 43  0     0  0  0  0  0  0999 V2000
    3.5984   -1.5805    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5046    1.5805    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405    1.5671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9123    0.0705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    0.6665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802    0.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1803    0.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802   -0.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7764    0.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742    0.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0444    0.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896   -0.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -1.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1803   -0.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6443    0.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742   -1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235    0.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9162   -0.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5084    0.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6482   -0.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3764    0.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5161   -1.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -0.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1731    1.0503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3760    1.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670    1.1976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049   -0.0704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049   -0.8436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0190   -1.4959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -1.9780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160   -1.2899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364    1.2709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670   -2.1116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2962   -0.9319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9185   -1.5495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5361   -0.9271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1125   -1.2349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9121    0.3959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5185   -2.0395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9184   -1.2241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  2  0  0  0  0
  4 18  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 33  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 17  1  0  0  0  0
 10 16  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60374472

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
476

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHwQQAAAADAjF2AyywYPAAAiIAiVSUACCAAAlChAIiB0IZMgIIDLglZGEIQhglgDoyYcciACOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(2-fluorophenyl)methyl]-N-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2-fluorophenyl)methyl]-N-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2-fluorophenyl)methyl]-<I>N</I>-methyl-4-oxo-3,5-dihydro-2<I>H</I>-1,5-benzothiazepine-7-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[(2-fluorophenyl)methyl]-N-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2-fluorophenyl)methyl]-N-methyl-4-oxidanylidene-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-fluorobenzyl)-4-keto-N-methyl-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17FN2O2S/c1-21(11-13-4-2-3-5-14(13)19)18(23)12-6-7-16-15(10-12)20-17(22)8-9-24-16/h2-7,10H,8-9,11H2,1H3,(H,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
XESUQJKJTKFWLH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
344.09947712

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17FN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
344.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CC1=CC=CC=C1F)C(=O)C2=CC3=C(C=C2)SCCC(=O)N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CC1=CC=CC=C1F)C(=O)C2=CC3=C(C=C2)SCCC(=O)N3

> <PUBCHEM_CACTVS_TPSA>
74.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.09947712

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
15  17  8
16  20  8
16  21  8
20  22  8
21  23  8
22  24  8
23  24  8
7  11  8
7  9  8
8  11  8
8  15  8
9  17  8

$$$$