57383401
  -OEChem-04192405092D

 51 54  0     1  0  0  0  0  0999 V2000
   10.8356   -1.0458    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    6.7794    1.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8355   -2.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7695    2.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6179   -0.4766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2625   -0.3961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3356    1.1448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984    0.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8155   -1.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724   -0.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3080   -0.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9981    0.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9526   -0.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9346   -0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7216    0.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7365   -0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9591    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1843   -1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1820   -1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3356    1.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9017    2.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4891   -1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9496    0.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4868   -1.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7186   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9034    0.6066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2267    1.0869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058   -1.5386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354   -1.5294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3564    1.0772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906    0.5821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308   -0.2486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960   -1.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874   -1.3256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0651   -1.1513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5930    0.4530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8153    0.2786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.0011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5906    1.2914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7315   -1.4562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3270   -1.9349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4603    2.3148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6327    2.6044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3431    1.7768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3441   -1.9349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0805    1.2913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9396   -1.4562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3103    0.1678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 17  1  6  0  0  0
  1 19  1  0  0  0  0
  2 14  2  0  0  0  0
  4 23  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 41  1  0  0  0  0
  7 15  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 20 23  1  0  0  0  0
 20 26  2  0  0  0  0
 21 22  2  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  1  0  0  0  0
 25 48  1  0  0  0  0
 26 28  1  0  0  0  0
 26 49  1  0  0  0  0
 27 28  2  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57383401

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
622

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAABYAAAAABQAAAHgQQAAAADAjB2AQywYPAAAqIAiVSUEDCAAAlChAIiJ0IZMgIYDLglZGUIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(11S)-5-methyl-6,11-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(11S)-5-methyl-6,11-dioxo-N-[2-(1-pyrrolidinyl)ethyl]-3-benzo[b][1,4]benzothiazepinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(11<I>S</I>)-5-methyl-6,11-dioxo-<I>N</I>-(2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
(11S)-5-methyl-6,11-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(11S)-5-methyl-6,11-bis(oxidanylidene)-N-(2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(11S)-6,11-diketo-5-methyl-N-(2-pyrrolidinoethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23N3O3S/c1-23-17-14-15(20(25)22-10-13-24-11-4-5-12-24)8-9-19(17)28(27)18-7-3-2-6-16(18)21(23)26/h2-3,6-9,14H,4-5,10-13H2,1H3,(H,22,25)/t28-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PYVFEIJTIUOBFF-NDEPHWFRSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
397.14601278

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
397.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=C(C=CC(=C2)C(=O)NCCN3CCCC3)S(=O)C4=CC=CC=C4C1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=C(C=CC(=C2)C(=O)NCCN3CCCC3)[S@@](=O)C4=CC=CC=C4C1=O

> <PUBCHEM_CACTVS_TPSA>
88.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
397.14601278

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1  17  6
15  17  8
15  18  8
16  18  8
16  21  8
17  22  8
19  20  8
19  25  8
20  26  8
21  22  8
25  27  8
26  28  8
27  28  8

$$$$