5080386
  -OEChem-06191313452D

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    5.6778    0.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6679    1.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863   -2.4386    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1608   -1.0664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2340    0.4745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708   -1.4453    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4904   -1.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4578   -2.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4689   -3.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8965   -0.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8510   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6105   -0.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200    0.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0827   -1.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8330   -1.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -2.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3634    2.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8480    0.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3875   -2.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3606    2.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9295    3.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6170   -0.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3852   -1.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9239    2.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4929    3.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4901    3.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0520   -1.6611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9212   -1.0024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944   -1.7610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903   -2.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9933   -3.3889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4914   -0.2174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7136   -0.3917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0696   -3.0299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6634   -2.3441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2965   -1.6714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490   -3.9358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4758   -4.5489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0889   -3.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4890    0.6210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6299   -2.1265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8393    4.3665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 25  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10 39  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
5080386

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
754

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAAWAAAAAwYMAABYAAAAABUAAAHwQQAAAADCjB2AwywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYDLglZGUIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H28FN3O2S/c1-2-31-14-6-9-22(31)17-30-27(33)20-12-13-26-24(16-20)32(18-19-7-5-8-21(29)15-19)28(34)23-10-3-4-11-25(23)35-26/h3-5,7-8,10-13,15-16,22H,2,6,9,14,17-18H2,1H3,(H,30,33)

> <PUBCHEM_IUPAC_INCHIKEY>
HJHHRLIJLGIZMN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
489.188626

> <PUBCHEM_MOLECULAR_FORMULA>
C28H28FN3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
489.604223

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CCCC1CNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3CC5=CC(=CC=C5)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1CCCC1CNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3CC5=CC(=CC=C5)F

> <PUBCHEM_CACTVS_TPSA>
78

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
489.188626

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  18  8
16  19  8
17  18  8
17  20  8
19  21  8
20  21  8
24  25  8
24  27  8
25  28  8
26  29  8
26  30  8
27  31  8
28  32  8
29  33  8
30  34  8
31  32  8
33  35  8
34  35  8
8  12  3

$$$$