68901420
  -OEChem-04262418392D

 58 61  0     0  0  0  0  0  0999 V2000
    4.5981    1.3100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    0.4440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    2.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    2.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    0.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    2.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    2.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    1.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    0.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -0.0930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    0.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  4 22  2  0  0  0  0
  5  8  1  0  0  0  0
  5 34  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 49  1  0  0  0  0
  7 24  1  0  0  0  0
  7 32  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
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 11 43  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
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 16 44  1  0  0  0  0
 17 19  2  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 23 48  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
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 26 29  2  0  0  0  0
 26 51  1  0  0  0  0
 27 31  1  0  0  0  0
 27 52  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 31 33  2  0  0  0  0
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 32 33  1  0  0  0  0
 32 57  1  0  0  0  0
 33 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68901420

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
881

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAAAB0AAAHgQQQAAADIjB3gQ+gZLIEAKoAzV3VHDCgDAxAiAI2Lk4ZNgIIPLAlZGEIAhgkgDIyQcYiMCOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-tert-butyl-4-[2-oxo-4-phenyl-5-(2-pyridyl)-1H-pyridin-3-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-tert-butyl-4-[2-oxo-4-phenyl-5-(2-pyridinyl)-1H-pyridin-3-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-<I>tert</I>-butyl-4-(2-oxo-4-phenyl-5-pyridin-2-yl-1<I>H</I>-pyridin-3-yl)benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
N-tert-butyl-4-(2-oxo-4-phenyl-5-pyridin-2-yl-1H-pyridin-3-yl)benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-tert-butyl-4-(2-oxidanylidene-4-phenyl-5-pyridin-2-yl-1H-pyridin-3-yl)benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-tert-butyl-4-[2-keto-4-phenyl-5-(2-pyridyl)-1H-pyridin-3-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H25N3O3S/c1-26(2,3)29-33(31,32)20-14-12-19(13-15-20)24-23(18-9-5-4-6-10-18)21(17-28-25(24)30)22-11-7-8-16-27-22/h4-17,29H,1-3H3,(H,28,30)

> <PUBCHEM_IUPAC_INCHIKEY>
ZMQCJZSCTIBRDP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
459.16166284

> <PUBCHEM_MOLECULAR_FORMULA>
C26H25N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
459.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)NS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=CNC2=O)C3=CC=CC=N3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)NS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=CNC2=O)C3=CC=CC=N3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
96.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
459.16166284

> <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>
12  16  8
12  17  8
13  18  8
13  19  8
14  15  8
14  22  8
15  20  8
16  18  8
17  19  8
20  23  8
21  25  8
21  26  8
24  27  8
25  28  8
26  29  8
27  31  8
28  30  8
29  30  8
31  33  8
32  33  8
6  22  8
6  23  8
7  24  8
7  32  8

$$$$