20885147
  -OEChem-05201303562D

 59 62  0     1  0  0  0  0  0999 V2000
   11.6434   -0.6652    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5872    1.6376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5773    2.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901   -0.7733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0703   -0.0155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1434    1.5254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357   -0.4748    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9088   -1.7491    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1732   -2.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5169    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802   -0.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1159    0.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5199    0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7424   -0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9899   -0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7669    0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5444   -0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434    1.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7574    1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2969   -0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5264    0.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2946   -0.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -0.0549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650   -1.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882   -2.9770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660   -2.8027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1393   -2.7428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7108    0.4547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330    0.2803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782   -2.6393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4550   -2.2325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483   -1.4558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1219    0.6366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3813    1.1059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9119    0.3653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4008    0.8336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2059   -0.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5393   -1.0756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7475   -1.0756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 25  1  0  0  0  0
  2 17  2  0  0  0  0
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  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
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  8  9  1  0  0  0  0
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 21 22  2  0  0  0  0
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 25 28  2  0  0  0  0
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 29 30  2  0  0  0  0
 29 58  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
20885147

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
605

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAABYAAAAABQAAAHgQQAAAADCjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIIDLg1ZGEIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-(2,6-dimethyl-1-piperidyl)propyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-(2,6-dimethyl-1-piperidinyl)propyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-6-oxidanylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H29N3O2S/c1-16-7-5-8-17(2)27(16)14-6-13-25-23(28)18-11-12-22-20(15-18)26-24(29)19-9-3-4-10-21(19)30-22/h3-4,9-12,15-17H,5-8,13-14H2,1-2H3,(H,25,28)(H,26,29)

> <PUBCHEM_IUPAC_INCHIKEY>
FFCZIEWQNHGNQP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
423.198048

> <PUBCHEM_MOLECULAR_FORMULA>
C24H29N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
423.57096

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCCC(N1CCCNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCCC(N1CCCNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3)C

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
423.198048

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  19  8
18  20  8
19  21  8
20  23  8
21  22  8
22  23  8
24  25  8
24  27  8
25  28  8
27  29  8
28  30  8
29  30  8
7  14  3
8  13  3

$$$$