16018639
  -OEChem-04232414352D

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    3.0814    0.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830   -2.2907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6419    1.1637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295   -4.7676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9491   -1.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7690   -2.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9970   -2.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5365   -4.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2080    2.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7660   -3.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5342   -4.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318   -4.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7714    2.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108    2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3403    3.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375    3.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7769    3.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064    4.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053   -0.9568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457   -1.7516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9563   -0.9964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0159   -0.2016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380   -2.1441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1280   -2.1442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3916   -5.3704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2602    1.1174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -3.2677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3578   -3.2678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3896    2.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616    1.6272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6867    4.3042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587    3.0868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4650    5.0366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6374    5.3262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478    4.4986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  5 36  1  0  0  0  0
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  7  8  1  0  0  0  0
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  8 31  1  0  0  0  0
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  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
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 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16018639

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
564

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAABYAAAAAB0AAAHgQQAAAADAjB2gQ+wZPIEAioAjV3VACC0CB1GjAI2D04dNgIYPrg1ZGUIQhglgDoyYcYiACOCAAAAAAEAAAQAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-(p-tolyl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-methylphenyl)-3-(6-oxo-5-pyrido[2,3-b][1,4]benzothiazepinyl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-methylphenyl)-3-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)propanamide

> <PUBCHEM_IUPAC_NAME>
N-(4-methylphenyl)-3-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-methylphenyl)-3-(6-oxidanylidenepyrido[2,3-b][1,4]benzothiazepin-5-yl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(6-ketopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-(p-tolyl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H19N3O2S/c1-15-8-10-16(11-9-15)24-20(26)12-14-25-18-6-4-13-23-21(18)28-19-7-3-2-5-17(19)22(25)27/h2-11,13H,12,14H2,1H3,(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
CJQLSIOWCWLOKW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
389.11979803

> <PUBCHEM_MOLECULAR_FORMULA>
C22H19N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
389.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)NC(=O)CCN2C3=C(N=CC=C3)SC4=CC=CC=C4C2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)NC(=O)CCN2C3=C(N=CC=C3)SC4=CC=CC=C4C2=O

> <PUBCHEM_CACTVS_TPSA>
87.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
389.11979803

> <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>
11  13  8
11  16  8
13  17  8
15  19  8
16  20  8
17  21  8
18  23  8
18  24  8
19  22  8
20  21  8
23  26  8
24  27  8
25  26  8
25  27  8
6  12  8
6  22  8
9  12  8
9  15  8

$$$$