16016685
  -OEChem-05192421412D

 46 48  0     0  0  0  0  0  0999 V2000
   10.9077   -1.3828    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8416    1.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5534   -1.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4077    0.8079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0703   -0.0557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802   -0.4346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7842    0.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0068   -0.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901   -0.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7937    0.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0247   -0.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0312    0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445   -1.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4077    0.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8087   -0.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544   -1.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2542   -1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2565   -1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9739    1.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0217    0.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3346   -0.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5612   -1.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7907   -0.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5589   -1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9751   -0.2629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1973   -0.4373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6628    0.9544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3595   -1.6626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1373   -1.4882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694   -2.0415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4472   -1.8671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3991   -2.2719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8036   -1.7932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5325    1.9779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7049    2.2675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4153    1.4398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9347    0.5492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446    0.1704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1527    0.9544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4163   -2.2719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1850   -0.6007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -1.0074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150   -1.7842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3825   -0.1692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0118   -1.7932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  3 21  2  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 19  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  5 38  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  2  0  0  0  0
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  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
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 12 14  1  0  0  0  0
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 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 24  1  0  0  0  0
 20 40  1  0  0  0  0
 22 25  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
16016685

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
487

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHgQQAAAADAjB2AQzwYPAAAiIAiVSUACCAAAlChAIiJ0IZMiIIDLg1dGEIQholgLoyacYiACOAAQAAAQEAQAACAAACAgCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-butyl-3-(5-methyl-6-oxo-benzo[b][1,4]benzothiazepin-3-yl)urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-butyl-3-(5-methyl-6-oxo-3-benzo[b][1,4]benzothiazepinyl)urea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-butyl-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea

> <PUBCHEM_IUPAC_NAME>
1-butyl-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-butyl-3-(5-methyl-6-oxidanylidene-benzo[b][1,4]benzothiazepin-3-yl)urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-butyl-3-(6-keto-5-methyl-benzo[b][1,4]benzothiazepin-3-yl)urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21N3O2S/c1-3-4-11-20-19(24)21-13-9-10-17-15(12-13)22(2)18(23)14-7-5-6-8-16(14)25-17/h5-10,12H,3-4,11H2,1-2H3,(H2,20,21,24)

> <PUBCHEM_IUPAC_INCHIKEY>
UGYXUEPBYOKNOL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
355.13544809

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
355.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCNC(=O)NC1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCNC(=O)NC1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2C

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
355.13544809

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
10  11  8
11  18  8
12  15  8
12  20  8
15  22  8
17  18  8
20  24  8
22  25  8
24  25  8
7  10  8
7  8  8
8  17  8

$$$$
