70580493
  -OEChem-04262406242D

 42 43  0     1  0  0  0  0  0999 V2000
    4.6168    0.0000    0.0000 K   0  4  0  0  0  0  0  0  0  0  0  0
    7.8357    6.4044    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1707    4.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4756    3.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1228    3.6274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9434    5.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8846    5.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1707    6.8081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8846    6.0954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4235    5.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8357    4.7863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8763    6.0995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8763    5.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2325    6.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2325    5.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1447    3.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042    6.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4986    7.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321    7.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713    6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265    7.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048    5.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8600    7.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992    6.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7534    6.9352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3973    4.3479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154    6.6716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5969    5.6816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    6.5476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8680    6.6847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8680    4.5060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    4.6432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5969    5.5092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324    7.4066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6671    2.5025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0072    7.6144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2377    7.8222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7088    5.5983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9882    8.3101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432    5.1822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4225    7.8940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 13  2  0  0  0  0
  4 16  1  0  0  0  0
  4 35  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
 12  8  1  6  0  0  0
  8 17  1  0  0  0  0
  8 34  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  6  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  6  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  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 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  RAD  1   1   2
M  END
> <PUBCHEM_COMPOUND_CID>
70580493

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
530

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAQAAAAAAAAAAAAABYAWAAAAAwAAAABYAAAAABAAAAHgQQCAAADCjF2ASyCIPAAgiIAiHSGAACAABgABAIiIGIAIgKYDqglTGUYAAklgC4iAcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18N2O4S.K/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);/t11-,12-,14+;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
OXYXVSUHBSRMFJ-IHZHRGGQSA-N

> <PUBCHEM_EXACT_MASS>
373.06243472

> <PUBCHEM_MOLECULAR_FORMULA>
C16H18KN2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
373.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C.[K]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1([C@@H](N2[C@H](S1)[C@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C.[K]

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
373.06243472

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
11  16  6
19  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8
12  8  6
9  25  6

$$$$