656629
  -OEChem-04242420342D

 51 53  0     1  0  0  0  0  0999 V2000
    8.4354   -2.8923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5900    1.4777    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6579    0.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9598    0.7758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2278    0.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4828   -1.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2172   -1.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8370   -0.0860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2172   -2.2688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1112   -0.7341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1112   -2.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0172   -1.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0172   -2.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4604   -0.8678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4354   -0.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0266   -1.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4604   -2.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0996    0.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8481   -0.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2246    0.5468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2358    0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123    1.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777    2.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542    2.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653    2.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2742   -3.1169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5701   -0.4314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7066   -3.2732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5048   -3.2825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6281   -1.3541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2263   -0.6643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2263   -2.8733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6281   -2.1835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6652   -0.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5418   -1.3822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5418   -2.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8560   -2.8077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4604   -3.2898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0635    0.4911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8381    1.0315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9526    1.3957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6913    0.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4333   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2031    1.5701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5907    2.2029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    0.4534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807    3.4694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869    1.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788    3.2280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
 20  2  1  6  0  0  0
  2 46  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  4 43  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
 14  8  1  6  0  0  0
  8 19  1  0  0  0  0
  8 41  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  1  0  0  0
 10 12  1  0  0  0  0
 10 18  1  6  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  2  0  0  0  0
 24 48  1  0  0  0  0
 25 27  2  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
656629

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
568

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAAAAAAAA8QAAABYAAAAABAAAAHgQQCAAADCjF2ASwCIPAAgyIAiHSGAACAABgABAIiIGIAIgKYDKgkTCUYAAklgC4iAeYyICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4S,7S,10aS)-5-oxo-4-[[(2S)-3-phenyl-2-sulfanyl-propanoyl]amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4S,7S,10aS)-4-[[(2S)-2-mercapto-1-oxo-3-phenylpropyl]amino]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>S</I>,7<I>S</I>,10<I>a</I><I>S</I>)-5-oxo-4-[[(2<I>S</I>)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,9,10,10<I>a</I>-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(4S,7S,10aS)-5-oxo-4-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4S,7S,10aS)-5-oxidanylidene-4-[[(2S)-3-phenyl-2-sulfanyl-propanoyl]amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4S,7S,10aS)-5-keto-4-[[(2S)-2-mercapto-3-phenyl-propanoyl]amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H24N2O4S2/c22-17(15(26)11-12-5-2-1-3-6-12)20-13-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25)/t13-,14-,15-,16-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LVRLSYPNFFBYCZ-VGWMRTNUSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
408.11774960

> <PUBCHEM_MOLECULAR_FORMULA>
C19H24N2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
408.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(N2C(C1)SCCC(C2=O)NC(=O)C(CC3=CC=CC=C3)S)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[C@H](N2[C@H](C1)SCC[C@@H](C2=O)NC(=O)[C@H](CC3=CC=CC=C3)S)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.11774960

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
10  18  6
20  2  6
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
14  8  6
9  28  5

$$$$