7848598
  -OEChem-05102411242D

 50 52  0     0  0  0  0  0  0999 V2000
    3.5984   -1.8322    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9123   -0.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6482   -1.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405    1.3155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5084    0.3288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    0.4148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5046    1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3764   -0.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3687    1.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6366    1.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6443   -0.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802   -0.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7764    0.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802   -1.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896   -0.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1803   -0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2405    0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -1.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742    0.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235    0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742   -1.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1803   -1.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0444    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1084   -0.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2482   -1.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1123   -1.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9688    1.0168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6807    1.2964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9044    2.1442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0566    2.3679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9446    2.3636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0985    2.1334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3287    1.2874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1731    0.7986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3760    0.7956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049   -0.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049   -1.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0190   -1.7476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -2.2296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2381    0.9555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8445   -1.4799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670    0.9460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364    1.0193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670   -2.3633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160   -1.5416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6441    0.1509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2506   -2.2845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6504   -1.4691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 14  1  0  0  0  0
  2 25  1  0  0  0  0
  3 12  2  0  0  0  0
  4 22  2  0  0  0  0
  5 25  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  7 45  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  9 19  2  0  0  0  0
  9 20  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
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 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  2  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 42  1  0  0  0  0
 20 27  2  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 26 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7848598

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
577

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHgQQAAAADCjl2AayyYPABAiIAiXSWAKCAAAlChAIiB1IbMgKJjLgtZ2HMQhk1gH46Ye8yCCOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(N-isopropylanilino)-2-oxo-ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylic acid [2-oxo-2-(N-propan-2-ylanilino)ethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-oxo-2-(<I>N</I>-propan-2-ylanilino)ethyl] 4-oxo-3,5-dihydro-2<I>H</I>-1,5-benzothiazepine-7-carboxylate

> <PUBCHEM_IUPAC_NAME>
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-oxidanylidene-2-[phenyl(propan-2-yl)amino]ethyl] 4-oxidanylidene-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-keto-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylic acid [2-(N-isopropylanilino)-2-keto-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22N2O4S/c1-14(2)23(16-6-4-3-5-7-16)20(25)13-27-21(26)15-8-9-18-17(12-15)22-19(24)10-11-28-18/h3-9,12,14H,10-11,13H2,1-2H3,(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
LGIIPYSKJVXMSC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
398.13002836

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
398.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)N(C1=CC=CC=C1)C(=O)COC(=O)C2=CC3=C(C=C2)SCCC(=O)N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)N(C1=CC=CC=C1)C(=O)COC(=O)C2=CC3=C(C=C2)SCCC(=O)N3

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.13002836

> <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>
13  15  8
13  21  8
15  23  8
18  21  8
18  24  8
19  26  8
20  27  8
23  24  8
26  28  8
27  28  8
9  19  8
9  20  8

$$$$