70789560
  -OEChem-05102415132D

 46 49  0     0  0  0  0  0  0999 V2000
   10.8964    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4617    0.2445    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3964    1.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3964   -0.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4323   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6527   -1.1567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7624    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6284    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7624    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -0.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5662   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4944    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6284    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4944    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4836    0.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -1.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    0.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -1.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    0.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4934    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6284    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2255    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4333   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6274   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4323   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0314    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6284    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0314    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314    1.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -1.9333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    0.8573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -2.1026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    0.6880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -0.7920    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 11  1  0  0  0  0
  2 20  1  0  0  0  0
  2 25  1  0  0  0  0
  5 15  2  0  0  0  0
  6 10  1  0  0  0  0
  6 31  1  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  0  0  0  0
  7 36  1  0  0  0  0
  8 16  2  0  0  0  0
  8 23  1  0  0  0  0
  9 18  1  0  0  0  0
  9 20  2  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 21  1  0  0  0  0
 13 32  1  0  0  0  0
 14 22  2  0  0  0  0
 14 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 23  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  2  0  0  0  0
 19 26  2  0  0  0  0
 19 27  1  0  0  0  0
 21 24  2  0  0  0  0
 21 37  1  0  0  0  0
 22 24  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 28  1  0  0  0  0
 26 42  1  0  0  0  0
 27 29  2  0  0  0  0
 27 43  1  0  0  0  0
 28 30  2  0  0  0  0
 28 44  1  0  0  0  0
 29 30  1  0  0  0  0
 29 45  1  0  0  0  0
 30 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70789560

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
672

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABgAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB9AAAHgQQQAAADAjF3gS90ZLIEAqsAzV3dHDC8Ll1GjkJ2D04dNiIYPrg3ZGUIYhokQLIyecUgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(benzenesulfonamido)-N-(4-phenylthiazol-2-yl)pyridine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(benzenesulfonamido)-N-(4-phenyl-2-thiazolyl)-4-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(benzenesulfonamido)-<I>N</I>-(4-phenyl-1,3-thiazol-2-yl)pyridine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
3-(benzenesulfonamido)-N-(4-phenyl-1,3-thiazol-2-yl)pyridine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(phenylsulfonylamino)-N-(4-phenyl-1,3-thiazol-2-yl)pyridine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(benzenesulfonamido)-N-(4-phenylthiazol-2-yl)isonicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H16N4O3S2/c26-20(24-21-23-19(14-29-21)15-7-3-1-4-8-15)17-11-12-22-13-18(17)25-30(27,28)16-9-5-2-6-10-16/h1-14,25H,(H,23,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
HNLRUKYPTOASMA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
436.06638273

> <PUBCHEM_MOLECULAR_FORMULA>
C21H16N4O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
436.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3=C(C=NC=C3)NS(=O)(=O)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3=C(C=NC=C3)NS(=O)(=O)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.06638273

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  12  8
10  16  8
11  13  8
11  14  8
12  17  8
13  21  8
14  22  8
17  23  8
18  25  8
19  26  8
19  27  8
2  20  8
2  25  8
21  24  8
22  24  8
26  28  8
27  29  8
28  30  8
29  30  8
8  16  8
8  23  8
9  18  8
9  20  8

$$$$