46371797
  -OEChem-04262413062D

 62 65  0     0  0  0  0  0  0999 V2000
   10.9077   -2.6563    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8416    0.4353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8516   -0.3535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4077   -0.4657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3346   -2.0066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544   -2.7644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7842   -1.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9739    0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0068   -2.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4077   -0.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7937   -0.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445   -2.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0247   -1.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5372    1.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0312   -1.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802   -1.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901   -2.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8087   -2.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2542   -2.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2565   -2.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0703   -1.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5344    1.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1033    2.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0217   -0.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5612   -2.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6638    2.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0977    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6666    2.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7907   -1.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1732   -3.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5589   -2.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2272    3.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5300    0.8682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4705    0.0734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3595   -2.9362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1373   -2.7618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6628   -0.3192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6652   -1.1576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8874   -1.3319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9751   -1.5365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1973   -1.7108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3991   -3.5454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8036   -3.0667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4703   -2.6116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8034    0.6282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4850    2.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1527   -0.3192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4163   -3.5455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7160    1.9667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3976    3.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1850   -1.8742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.2810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150   -3.0577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682   -3.8758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3088   -4.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7782   -3.6046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3825   -1.4428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0118   -3.0668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7394    3.3910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5764    4.2525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7149    4.0895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  2  0  0  0  0
  3 21  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  5 45  1  0  0  0  0
  6 17  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 19  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 11 38  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  2  0  0  0  0
 14 23  1  0  0  0  0
 15 18  1  0  0  0  0
 15 24  2  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 25  2  0  0  0  0
 19 20  2  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 22 27  1  0  0  0  0
 22 46  1  0  0  0  0
 23 28  2  0  0  0  0
 23 47  1  0  0  0  0
 24 29  1  0  0  0  0
 24 48  1  0  0  0  0
 25 32  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 33  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 32  2  0  0  0  0
 29 58  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 59  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46371797

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
664

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAAwYMAABYAAAAABUAAAHgQQAAAADAjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIIDLg1ZGEIQhglgDoyYcciACOUAAAQAAEAQCgAACAAAgCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-(dimethylamino)propyl]-6-oxo-5-(p-tolylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-(dimethylamino)propyl]-5-[(4-methylphenyl)methyl]-6-oxo-3-benzo[b][1,4]benzothiazepinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-(dimethylamino)propyl]-5-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[3-(dimethylamino)propyl]-5-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-(dimethylamino)propyl]-5-[(4-methylphenyl)methyl]-6-oxidanylidene-benzo[b][1,4]benzothiazepine-3-carboxamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H29N3O2S/c1-19-9-11-20(12-10-19)18-30-23-17-21(26(31)28-15-6-16-29(2)3)13-14-25(23)33-24-8-5-4-7-22(24)27(30)32/h4-5,7-14,17H,6,15-16,18H2,1-3H3,(H,28,31)

> <PUBCHEM_IUPAC_INCHIKEY>
QTUVJOBAVRSIED-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
459.19804835

> <PUBCHEM_MOLECULAR_FORMULA>
C27H29N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
459.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)CN2C3=C(C=CC(=C3)C(=O)NCCCN(C)C)SC4=CC=CC=C4C2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)CN2C3=C(C=CC(=C3)C(=O)NCCCN(C)C)SC4=CC=CC=C4C2=O

> <PUBCHEM_CACTVS_TPSA>
78

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
459.19804835

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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
13  20  8
14  22  8
14  23  8
15  18  8
15  24  8
18  25  8
19  20  8
22  27  8
23  28  8
24  29  8
25  32  8
26  27  8
26  28  8
29  32  8
7  11  8
7  9  8
9  19  8

$$$$