23790271
  -OEChem-05062415212D

 50 53  0     0  0  0  0  0  0999 V2000
   11.4246   -0.3668    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901   -1.4506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3685    1.9361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633   -2.7248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3585    2.7248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8516    0.2829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802   -1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9247    1.8239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0703   -0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971    0.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3346   -1.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1614   -0.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5872    0.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445   -1.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5416    0.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3107    1.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3012    1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7734   -0.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5237    0.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7711   -0.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5481    1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3256    0.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544   -2.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9247    1.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5386    1.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0782   -0.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3076    0.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0759   -0.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4047   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6425   -0.4542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1821    1.1320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4044    0.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   -1.9208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8274   -1.7464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    0.4262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5892   -0.3346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1797    1.9704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3206   -0.7771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9160   -1.2559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6557    2.3825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694   -2.6786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4472   -2.5042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6696    1.9704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9332   -1.2559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1850   -1.2378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -1.6445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150   -2.4213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8994    0.8468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5287   -0.7772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 22  1  0  0  0  0
  2 14  1  0  0  0  0
  2 23  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5 24  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 24  1  0  0  0  0
  8 41  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 25 28  1  0  0  0  0
 25 44  1  0  0  0  0
 26 29  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  2  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23790271

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
637

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAA8YIAABYAAAAABQAAAHgQQAAAADAjh2AYyyYPABAiIAiVSWACCAAAlChAIiB0IZMgIYDLglZGcIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 4-(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)piperazine-1-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[oxo-(6-oxo-5H-benzo[b][1,4]benzothiazepin-3-yl)methyl]-1-piperazinecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 4-(6-oxo-5<I>H</I>-benzo[b][1,4]benzothiazepine-3-carbonyl)piperazine-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 4-(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)piperazine-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 4-[(6-oxidanylidene-5H-benzo[b][1,4]benzothiazepin-3-yl)carbonyl]piperazine-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(6-keto-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)piperazine-1-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21N3O4S/c1-2-28-21(27)24-11-9-23(10-12-24)20(26)14-7-8-18-16(13-14)22-19(25)15-5-3-4-6-17(15)29-18/h3-8,13H,2,9-12H2,1H3,(H,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
RNIOOKTXSSZMMR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
411.12527733

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
411.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)N1CCN(CC1)C(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)N1CCN(CC1)C(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
411.12527733

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
15  16  8
15  18  8
16  17  8
17  19  8
18  20  8
19  20  8
21  22  8
21  25  8
22  26  8
25  28  8
26  29  8
28  29  8

$$$$