9842377
  -OEChem-05082408002D

 47 50  0     1  0  0  0  0  0999 V2000
    6.3981    0.6566    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8570   -0.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8981    1.5226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8981   -0.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782   -2.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.1566    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6660    0.6566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6660   -0.3434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8000    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4751   -0.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1660   -1.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660   -1.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4022    0.2316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9087    0.0425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    2.0489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    2.7392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0414   -1.1834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7850   -0.3943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646    3.1316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675    3.1316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1012   -2.4988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7725   -2.0112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.0020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.3112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.8237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.4895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272   -1.1534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.2766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.9634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    0.4666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5522   -1.8803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -1.6534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722   -0.8065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  6  0  0  0
  8 11  1  0  0  0  0
  8 28  1  6  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  2  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 19  1  0  0  0  0
 15 37  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9842377

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
620

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAACxQAAAHgQAQAAADDzh2AYyCYIABAKIAiDSCHDCABAgAAAIiBkIBIgKIDKAkRGHIAhkwAGYiAea2eOekAAAAAAQAAAgAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5R)-5-[(1R)-2-(p-tolylsulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]tetrahydrofuran-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(5R)-5-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxolanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>R</I>)-5-[(1<I>R</I>)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1<I>H</I>-isoquinolin-1-yl]oxolan-2-one

> <PUBCHEM_IUPAC_NAME>
(5R)-5-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5R)-5-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5R)-5-[(1R)-2-tosyl-3,4-dihydro-1H-isoquinolin-1-yl]tetrahydrofuran-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21NO4S/c1-14-6-8-16(9-7-14)26(23,24)21-13-12-15-4-2-3-5-17(15)20(21)18-10-11-19(22)25-18/h2-9,18,20H,10-13H2,1H3/t18-,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GUIJLPKNGJMXKV-UYAOXDASSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
371.11912932

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
371.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2CCC3=CC=CC=C3C2C4CCC(=O)O4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2CCC3=CC=CC=C3[C@@H]2[C@H]4CCC(=O)O4

> <PUBCHEM_CACTVS_TPSA>
72.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
371.11912932

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
13  17  8
15  19  8
17  20  8
18  21  8
18  22  8
19  20  8
21  23  8
22  24  8
23  25  8
24  25  8
7  27  6
8  28  6
9  13  8
9  15  8

$$$$