4098062
  -OEChem-04242420412D

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M  END
> <PUBCHEM_COMPOUND_CID>
4098062

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
589

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAAwYMAABYAAAAABQAAAHgQQAAAADCjB2AQwwYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIIDLglZGEIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-allyl-N-cyclohexyl-6-oxo-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-cyclohexyl-6-oxo-5-prop-2-enyl-3-benzo[b][1,4]benzothiazepinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-cyclohexyl-6-oxo-5-prop-2-enylbenzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-cyclohexyl-6-oxo-5-prop-2-enylbenzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-cyclohexyl-6-oxidanylidene-5-prop-2-enyl-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-allyl-N-cyclohexyl-6-keto-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24N2O2S/c1-2-14-25-19-15-16(22(26)24-17-8-4-3-5-9-17)12-13-21(19)28-20-11-7-6-10-18(20)23(25)27/h2,6-7,10-13,15,17H,1,3-5,8-9,14H2,(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
RGKPWZXAOXOCFB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
392.15584919

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
392.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCN1C2=C(C=CC(=C2)C(=O)NC3CCCCC3)SC4=CC=CC=C4C1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCN1C2=C(C=CC(=C2)C(=O)NC3CCCCC3)SC4=CC=CC=C4C1=O

> <PUBCHEM_CACTVS_TPSA>
74.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.15584919

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  18  8
17  18  8
21  22  8
21  23  8
22  24  8
23  26  8
24  27  8
26  27  8

$$$$