67866731
  -OEChem-04232420482D

 43 44  0     0  0  0  0  0  0999 V2000
    3.2152    3.0737    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546    7.7313    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
   12.2988    4.8671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7988    5.7331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988    3.1350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    1.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2988    3.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7988    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7988    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7988    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2988    4.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1912    2.5244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8814    2.9230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9065    4.6116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2162    4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9888    3.6720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6912    3.3905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    3.7890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4888    2.8059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9188    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4888    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1088    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9888    0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1088    2.8059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.8890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.6490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6088    5.4040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 43  1  0  0  0  0
  4 20  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 30  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 20  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  2  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  2  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 21  2  3  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  2  0  0  0  0
 19 21  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  2  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  RAD  1   2   2
M  END
> <PUBCHEM_COMPOUND_CID>
67866731

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
443

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MCBAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQQCAAADAjB3gQwybLIEgisAyTyTACD8KBhCjhImL04ZJgIILLgkZGEYAhkkADoyAc0gAAOAAAAQAAAAQAAAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18N2O2S.Na/c22-19(23)9-4-12-20-15-6-3-5-14(13-15)10-11-18-21-16-7-1-2-8-17(16)24-18;/h1-3,5-8,10-11,13,20H,4,9,12H2,(H,22,23);

> <PUBCHEM_IUPAC_INCHIKEY>
YPJFPBURCNDHBU-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
361.09866828

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18N2NaO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
361.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)N=C(S2)C=CC3=CC(=CC=C3)NCCCC(=O)O.[Na]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)N=C(S2)C=CC3=CC(=CC=C3)NCCCC(=O)O.[Na]

> <PUBCHEM_CACTVS_TPSA>
90.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
361.09866828

> <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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  17  8
1  19  8
11  12  8
12  14  8
13  15  8
14  15  8
16  21  1
17  18  8
17  22  8
18  23  8
22  24  8
23  25  8
24  25  8
6  18  8
6  19  8
9  11  8
9  13  8

$$$$