53481939
  -OEChem-05221305492D

 42 43  0     0  0  0  0  0  0999 V2000
    7.6737    0.8891    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6076    3.9807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6176    3.1919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1718    7.1328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4398    7.1328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1738    3.0798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    1.5388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4561    1.4584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5503    2.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7728    1.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7908    1.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5598    2.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7972    2.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5747    1.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0202    0.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0225    0.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1738    3.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8363    2.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462    1.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7877    2.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3273    0.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5567    1.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4105    1.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3250    0.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3058    6.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4288    3.2263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9048    3.6384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1652    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697    0.4787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312    2.3879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534    2.2135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9187    3.2263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1823    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363    0.9338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256    0.6093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9033    0.7837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1485    2.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7778    0.4787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205    2.0633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3058    6.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7087    6.8228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  2  0  0  0  0
  4 25  1  0  0  0  0
  4 42  1  0  0  0  0
  5 25  2  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 27  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 34  1  0  0  0  0
  8 23  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 20  2  0  0  0  0
 14 21  2  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 19 23  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 24  1  0  0  0  0
 21 33  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 38  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53481939

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
442

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHgQQCAAADAjB2AcwyYLAAgiIAiVS2ACCAAAlChAIiJ0IZMgIcDLglZGUIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15N3O2S.CH2O2/c17-7-8-18-15(20)10-5-6-14-12(9-10)19-16(21)11-3-1-2-4-13(11)22-14;2-1-3/h1-6,9H,7-8,17H2,(H,18,20)(H,19,21);1H,(H,2,3)

> <PUBCHEM_IUPAC_INCHIKEY>
MXJDXZZMSGPJHA-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
359.093977

> <PUBCHEM_MOLECULAR_FORMULA>
C17H17N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
359.39958

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=O)NC3=C(S2)C=CC(=C3)C(=O)NCCN.C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)NC3=C(S2)C=CC(=C3)C(=O)NCCN.C(=O)O

> <PUBCHEM_CACTVS_TPSA>
147

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
359.093977

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
11  12  8
11  16  8
13  14  8
13  20  8
14  21  8
15  16  8
20  22  8
21  24  8
22  24  8
9  10  8
9  12  8

$$$$