56639563
  -OEChem-05032416492D

 61 63  0     1  0  0  0  0  0999 V2000
    8.2396    4.3231    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1834    6.6259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1735    7.4147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4547   10.5591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7227   10.5591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919    3.6006    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.6665    4.9727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7396    6.5137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764    4.5939    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9960    4.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829    3.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5056    3.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9634    3.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7120    5.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745    2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8461    1.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021    5.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8572    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3566    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1256    6.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5883    4.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1161    5.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3386    4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5860    4.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1405    4.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3630    5.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7396    6.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8931    4.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3536    6.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8908    4.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1226    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5887   10.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576    4.3781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810    5.3826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268    5.0368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854    2.8137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989    2.6502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0959    3.4540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5752    3.0093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    3.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9970    5.8218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2193    5.6475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628    2.2111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    1.5253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8021    4.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4578    1.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0516    2.2048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372    0.6131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8640    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4771    0.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9946    6.6602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355    3.9127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7310    3.4340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4706    7.0723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7481    3.4339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4845    6.6602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3436    3.9126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7143    5.5366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5887    9.4392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9916   10.2491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 25  1  0  0  0  0
  2 17  2  0  0  0  0
  3 27  2  0  0  0  0
  4 32  1  0  0  0  0
  4 61  1  0  0  0  0
  5 32  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 46  1  0  0  0  0
  8 22  1  0  0  0  0
  8 27  1  0  0  0  0
  8 55  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 19  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 52  1  0  0  0  0
 21 24  2  0  0  0  0
 21 53  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 54  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 26 27  1  0  0  0  0
 26 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 56  1  0  0  0  0
 29 31  1  0  0  0  0
 29 57  1  0  0  0  0
 30 31  2  0  0  0  0
 30 58  1  0  0  0  0
 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56639563

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
597

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAABYAAAAABQAAAHgQQCAAADCjB2AcyyYPAAgiIAiVS2ACCAAAlChAIiJ0IZMgIcDLglZGUIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1-butylpyrrolidin-2-yl)methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;formic acid

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(1-butyl-2-pyrrolidinyl)methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;formic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(1-butylpyrrolidin-2-yl)methyl]-6-oxo-5<I>H</I>-benzo[b][1,4]benzothiazepine-3-carboxamide;formic acid

> <PUBCHEM_IUPAC_NAME>
N-[(1-butylpyrrolidin-2-yl)methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;formic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(1-butylpyrrolidin-2-yl)methyl]-6-oxidanylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;methanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1-butylpyrrolidin-2-yl)methyl]-6-keto-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;formic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H27N3O2S.CH2O2/c1-2-3-12-26-13-6-7-17(26)15-24-22(27)16-10-11-21-19(14-16)25-23(28)18-8-4-5-9-20(18)29-21;2-1-3/h4-5,8-11,14,17H,2-3,6-7,12-13,15H2,1H3,(H,24,27)(H,25,28);1H,(H,2,3)

> <PUBCHEM_IUPAC_INCHIKEY>
FGFMLLLLRRUFSB-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
455.18787759

> <PUBCHEM_MOLECULAR_FORMULA>
C24H29N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
455.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCN1CCCC1CNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3.C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCN1CCCC1CNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3.C(=O)O

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
455.18787759

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  20  8
19  21  8
20  22  8
21  24  8
22  23  8
23  24  8
25  26  8
25  28  8
26  29  8
28  30  8
29  31  8
30  31  8
9  14  3

$$$$