5043834
  -OEChem-04192415152D

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    9.9533   -2.6794    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1517    2.2142    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8872    0.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971   -0.3766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4533   -0.4887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802   -2.0297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8298   -1.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1489    2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5800    1.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8363   -1.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6045   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    2.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1433    1.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7094    2.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5756    0.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160    0.0503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7084   -0.3422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4447   -3.5685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051   -2.9592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829   -2.7848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2429   -1.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5158   -2.6347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0574   -3.0898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4200   -3.2436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4432    3.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7616    1.9436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0587    3.4032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
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  8 32  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
5043834

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
633

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAAAAAAAAwYMAABYAAAAABUAAAHwQQAAAADAjB2AwywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIIDLglZGEIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-butyl-5-[(2-fluorophenyl)methyl]-6-oxo-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-butyl-5-[(2-fluorophenyl)methyl]-6-oxo-3-benzo[b][1,4]benzothiazepinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-butyl-5-[(2-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-butyl-5-[(2-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-butyl-5-[(2-fluorophenyl)methyl]-6-oxidanylidene-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-butyl-5-(2-fluorobenzyl)-6-keto-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H23FN2O2S/c1-2-3-14-27-24(29)17-12-13-23-21(15-17)28(16-18-8-4-6-10-20(18)26)25(30)19-9-5-7-11-22(19)31-23/h4-13,15H,2-3,14,16H2,1H3,(H,27,29)

> <PUBCHEM_IUPAC_INCHIKEY>
FBZIHQFUCLKKLG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
434.14642732

> <PUBCHEM_MOLECULAR_FORMULA>
C25H23FN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
434.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2CC4=CC=CC=C4F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2CC4=CC=CC=C4F

> <PUBCHEM_CACTVS_TPSA>
74.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
434.14642732

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
11  13  8
12  15  8
12  22  8
13  19  8
14  24  8
14  25  8
15  23  8
16  19  8
22  26  8
23  27  8
24  29  8
25  30  8
26  27  8
29  31  8
30  31  8
7  11  8
7  9  8
9  16  8

$$$$