16760569
  -OEChem-05092423012D

 61 62  0     1  0  0  0  0  0999 V2000
    2.0000   -1.7742    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.4583   -1.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923   -0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1904    3.2500    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.0564   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3244    2.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.1904    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9224   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923   -1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.7263   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3244   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1904   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0564   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7885   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9224   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3244    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7229   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9258   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7919   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5889   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6704   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0689    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4573   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2463    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8477    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0985   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3254   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4785   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3024   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9224   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5424   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  5 20  2  0  0  0  0
  6 33  1  0  0  0  0
  7 33  2  0  0  0  0
  8 20  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 24  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  2  0  0  0  0
 13 39  1  0  0  0  0
 14 20  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 42  1  0  0  0  0
 17 22  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  2  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 21 23  2  0  0  0  0
 21 47  1  0  0  0  0
 22 33  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  2  0  0  0  0
 25 28  1  0  0  0  0
 25 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 28  2  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 34  2  0  0  0  0
 31 59  1  0  0  0  0
 32 35  2  0  0  0  0
 32 60  1  0  0  0  0
 34 35  1  0  0  0  0
 34 61  1  0  0  0  0
M  CHG  2   4   1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
16760569

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
700

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MCBkAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgYAAAAADAqF3iSyyPMIEAioAyXyXACCgSAhBzAImCE4ZpgIIOLhk5GEIAhgggDoyAcQgMAOBAACAAICAAAIAAQABAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;3-[[3-[(E)-2-(7-chloro-2-quinolyl)vinyl]phenyl]-[3-(dimethylamino)-3-oxo-propyl]sulfanyl-methyl]sulfanylpropanoate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;3-[[[3-[(E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-[[3-(dimethylamino)-3-oxopropyl]thio]methyl]thio]propanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;3-[[3-[(<I>E</I>)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoate

> <PUBCHEM_IUPAC_NAME>
sodium;3-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;3-[[3-[(E)-2-(7-chloranylquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxidanylidene-propyl]sulfanyl-methyl]sulfanylpropanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;3-[[[3-[(E)-2-(7-chloro-2-quinolyl)vinyl]phenyl]-[[3-(dimethylamino)-3-keto-propyl]thio]methyl]thio]propionate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H27ClN2O3S2.Na/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22;/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32);/q;+1/p-1/b10-6+;

> <PUBCHEM_IUPAC_INCHIKEY>
XNAYQOBPAXEYLI-AAGWESIMSA-M

> <PUBCHEM_EXACT_MASS>
536.0971070

> <PUBCHEM_MOLECULAR_FORMULA>
C26H26ClN2NaO3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
537.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C(=O)CCSC(C1=CC=CC(=C1)C=CC2=NC3=C(C=CC(=C3)Cl)C=C2)SCCC(=O)[O-].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C(=O)CCSC(C1=CC=CC(=C1)/C=C/C2=NC3=C(C=CC(=C3)Cl)C=C2)SCCC(=O)[O-].[Na+]

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
536.0971070

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_NONSTANDARDBOND>
4  6  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
11  16  8
13  15  8
15  18  8
16  19  8
18  19  8
24  27  8
25  26  8
25  28  8
25  31  8
26  32  8
27  28  8
10  3  3
31  34  8
32  35  8
34  35  8
9  24  8
9  26  8

$$$$