69704581
  -OEChem-04262404512D

 47 48  0     1  0  0  0  0  0999 V2000
    5.0288    2.8492    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4304    5.6554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    5.7047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    3.9726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0288    5.0961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    5.7047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0732    8.8776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    3.9726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0539    3.0717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4304    2.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0539    4.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8106    3.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8106    4.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    4.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7957    1.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4416    2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200    4.8387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7046    2.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7046    5.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722    0.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8181    1.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6106    3.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6106    4.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    3.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1834    0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2901    3.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6700    3.0023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.4357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1668    5.7006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4088    1.2666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2151    3.0160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    5.3756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6974    2.3180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6974    5.6273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    1.7495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1464    3.1398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1464    4.8055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0831    4.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100    3.4357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569    3.6626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7968    0.2414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    6.2416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6101    9.1876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5363    9.1876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0732    8.2576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  2  0  0  0  0
  8  4  1  1  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 29  1  0  0  0  0
 17  6  1  6  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  1  0  0  0
  9 27  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 14 17  1  0  0  0  0
 15 20  1  0  0  0  0
 15 30  1  0  0  0  0
 16 21  2  0  0  0  0
 16 31  1  0  0  0  0
 17 24  1  0  0  0  0
 17 32  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  1  0  0  0  0
 19 23  1  0  0  0  0
 19 34  1  0  0  0  0
 20 25  2  0  0  0  0
 20 35  1  0  0  0  0
 21 25  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69704581

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
467

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHgQQAAAADCjF2ASywYLAAAiIAiVSUACCAAAhChAIiJ2IZIgIYDLgkbGUIAhglgDoyAcYiICOAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-N-[(2S,3S)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide;ammonia

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-N-[(2S,3S)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide;ammonia

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-<I>N</I>-[(2<I>S</I>,3<I>S</I>)-4-oxo-2-phenyl-3,5-dihydro-2<I>H</I>-1,5-benzothiazepin-3-yl]propanamide;azane

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-N-[(2S,3S)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide;azane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
azane;(2S)-2-azanyl-N-[(2S,3S)-4-oxidanylidene-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-N-[(2S,3S)-4-keto-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propionamide;ammonia

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19N3O2S.H3N/c1-11(19)17(22)21-15-16(12-7-3-2-4-8-12)24-14-10-6-5-9-13(14)20-18(15)23;/h2-11,15-16H,19H2,1H3,(H,20,23)(H,21,22);1H3/t11-,15+,16-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
XJRKSOWTVDGKLS-XOYFWFMASA-N

> <PUBCHEM_EXACT_MASS>
358.14634713

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
358.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)NC1C(SC2=CC=CC=C2NC1=O)C3=CC=CC=C3)N.N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C(=O)N[C@@H]1[C@@H](SC2=CC=CC=C2NC1=O)C3=CC=CC=C3)N.N

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.14634713

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
10  16  8
12  13  8
12  18  8
13  19  8
15  20  8
16  21  8
18  22  8
19  23  8
20  25  8
21  25  8
22  23  8
8  4  5
17  6  6
9  10  5

$$$$