46843860
  -OEChem-04252420452D

 52 55  0     1  0  0  0  0  0999 V2000
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    3.7037    0.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3021   -0.5148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925    3.1808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3272   -2.5392    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    3.8360    0.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2811    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8840   -1.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8840   -2.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1352   -4.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4086   -1.2517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086   -2.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0960    0.2193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8610    0.9810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    2.9981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
46843860

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
521

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAASAAAAAwYAAABYAAAAAB0AAAHgQQAAAADCzl2AayxYPABEiIAq1S0ACCCAAlKhAIiJ0ObMgMJjLktZuGOSjk1hHo6Ye/yCCOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-furyl)-5-[[4-(isopropylamino)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-furanyl)-5-[[4-(propan-2-ylamino)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(furan-2-yl)-5-[[4-(propan-2-ylamino)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-4-one

> <PUBCHEM_IUPAC_NAME>
2-(furan-2-yl)-5-[[4-(propan-2-ylamino)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(furan-2-yl)-5-[[4-(propan-2-ylamino)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-furyl)-5-[4-(isopropylamino)benzyl]-2,3-dihydro-1,5-benzothiazepin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24N2O2S/c1-16(2)24-18-11-9-17(10-12-18)15-25-19-6-3-4-8-21(19)28-22(14-23(25)26)20-7-5-13-27-20/h3-13,16,22,24H,14-15H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
DWDCVZPGGKXGKB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
392.15584919

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
392.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)NC1=CC=C(C=C1)CN2C(=O)CC(SC3=CC=CC=C32)C4=CC=CO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)NC1=CC=C(C=C1)CN2C(=O)CC(SC3=CC=CC=C32)C4=CC=CO4

> <PUBCHEM_CACTVS_TPSA>
70.8

> <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>
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>
11  15  8
12  16  8
12  17  8
13  20  8
14  23  8
15  24  8
16  21  8
17  22  8
18  21  8
18  22  8
2  13  8
2  26  8
20  25  8
23  24  8
25  26  8
6  13  3
9  11  8
9  14  8

$$$$