70789358
  -OEChem-04242422162D

 53 56  0     0  0  0  0  0  0999 V2000
   12.4787    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0440    0.2445    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9787    1.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9787   -0.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8806    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -0.8317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6127    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0146   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4787   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2350   -1.1567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3447    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6127   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7466   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3447    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2107    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0768    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2107    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0768    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8806   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4787   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7466   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5714   -0.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659   -0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9428    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1486   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6127   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646   -1.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    0.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0659    0.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -0.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701   -1.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    0.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0757    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8078    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2107    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2107    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6137    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0156   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2097   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2528    2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4797    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6328    3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0146   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6127   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290   -1.9333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2357    0.8573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8137    1.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179   -2.1026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    0.6880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    0.3417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    0.4789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -0.3871    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  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 25  1  0  0  0  0
  2 29  1  0  0  0  0
  5 19  2  0  0  0  0
  6 30  1  0  0  0  0
  6 33  1  0  0  0  0
  7 12  1  0  0  0  0
  7 34  1  0  0  0  0
  8 19  1  0  0  0  0
  8 25  1  0  0  0  0
  8 44  1  0  0  0  0
  9 20  2  0  0  0  0
  9 26  1  0  0  0  0
 10 23  1  0  0  0  0
 10 25  2  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  2  0  0  0  0
 15 36  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 26  2  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 23 29  2  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 26 45  1  0  0  0  0
 27 31  1  0  0  0  0
 27 46  1  0  0  0  0
 28 32  2  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 49  1  0  0  0  0
 32 50  1  0  0  0  0
 33 51  1  0  0  0  0
 33 52  1  0  0  0  0
 33 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70789358

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
746

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABgAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB9AAAHgQQQAAADAzF3ga/15LIFAqsAzV3dHDC+Ll1OjkJ2D0+fNiMZvrk/ZuUMahs0RPI6eeU0IMOMAAAAAAAAABgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(4-methoxyphenyl)thiazol-2-yl]-3-(p-tolylsulfonylamino)pyridine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(4-methoxyphenyl)-2-thiazolyl]-3-[(4-methylphenyl)sulfonylamino]-4-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[(4-methylphenyl)sulfonylamino]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[(4-methylphenyl)sulfonylamino]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[(4-methylphenyl)sulfonylamino]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(4-methoxyphenyl)thiazol-2-yl]-3-(tosylamino)isonicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H20N4O4S2/c1-15-3-9-18(10-4-15)33(29,30)27-20-13-24-12-11-19(20)22(28)26-23-25-21(14-32-23)16-5-7-17(31-2)8-6-16/h3-14,27H,1-2H3,(H,25,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
BKINEUQZVMMBLY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
480.09259748

> <PUBCHEM_MOLECULAR_FORMULA>
C23H20N4O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
480.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC2=C(C=CN=C2)C(=O)NC3=NC(=CS3)C4=CC=C(C=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC2=C(C=CN=C2)C(=O)NC3=NC(=CS3)C4=CC=C(C=C4)OC

> <PUBCHEM_CACTVS_TPSA>
147

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
480.09259748

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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  23  8
10  25  8
11  14  8
11  15  8
12  13  8
12  20  8
13  21  8
14  17  8
15  18  8
16  17  8
16  18  8
2  25  8
2  29  8
21  26  8
22  27  8
22  28  8
23  29  8
27  31  8
28  32  8
30  31  8
30  32  8
9  20  8
9  26  8

$$$$