5215987
  -OEChem-05032420402D

 55 59  0     0  0  0  0  0  0999 V2000
    9.1455   -3.0551    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4649    3.3414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0893   -0.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0794    0.0365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724   -2.4054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6455   -0.8645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6179   -2.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984   -1.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8155   -2.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984   -1.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3080   -1.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2625   -2.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0220   -1.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0315   -1.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942   -3.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2445   -2.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2116    0.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4919   -3.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6455   -0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2690   -1.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0464   -2.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7749    0.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2595   -1.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7990   -3.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3410    1.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7721    0.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0285   -2.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7967   -3.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9044    2.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3355    1.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9016    2.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7217   -2.7182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9034   -1.0238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2267   -0.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058   -3.1690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354   -3.1598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3564   -0.5532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906   -1.0483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308   -1.8791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960   -2.6653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7080   -3.0104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9005   -0.7180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0414   -3.4655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7678    0.4694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7082   -0.3254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6369   -3.9442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3904   -0.7180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6540   -3.9442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7228    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0411    0.2294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6202   -1.8416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2495   -3.4656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6354    3.1485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9537    1.5679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 22  1  0  0  0  0
  2 32  1  0  0  0  0
  3 12  2  0  0  0  0
  4 20  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 42  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 43  1  0  0  0  0
 16 19  2  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 18 23  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 48  1  0  0  0  0
 25 29  1  0  0  0  0
 25 49  1  0  0  0  0
 26 30  1  0  0  0  0
 26 50  1  0  0  0  0
 27 31  2  0  0  0  0
 27 51  1  0  0  0  0
 28 29  2  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 32  2  0  0  0  0
 30 54  1  0  0  0  0
 31 32  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5215987

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
677

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAAYAAAAAwYMAABYAAAAABUAAAHwQQAAAADCjB2AwwwYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIIDLglZGEIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-cyclopentyl-5-[(4-fluorophenyl)methyl]-6-oxo-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-cyclopentyl-5-[(4-fluorophenyl)methyl]-6-oxo-3-benzo[b][1,4]benzothiazepinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-cyclopentyl-5-[(4-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-cyclopentyl-5-[(4-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-cyclopentyl-5-[(4-fluorophenyl)methyl]-6-oxidanylidene-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-cyclopentyl-5-(4-fluorobenzyl)-6-keto-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H23FN2O2S/c27-19-12-9-17(10-13-19)16-29-22-15-18(25(30)28-20-5-1-2-6-20)11-14-24(22)32-23-8-4-3-7-21(23)26(29)31/h3-4,7-15,20H,1-2,5-6,16H2,(H,28,30)

> <PUBCHEM_IUPAC_INCHIKEY>
KRHMAHKBOFGFPY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
446.14642732

> <PUBCHEM_MOLECULAR_FORMULA>
C26H23FN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
446.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(C1)NC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3CC5=CC=C(C=C5)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(C1)NC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3CC5=CC=C(C=C5)F

> <PUBCHEM_CACTVS_TPSA>
74.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
446.14642732

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
13  15  8
13  16  8
14  15  8
14  17  8
16  19  8
17  19  8
21  22  8
21  24  8
22  25  8
23  26  8
23  27  8
24  28  8
25  29  8
26  30  8
27  31  8
28  29  8
30  32  8
31  32  8

$$$$