6301502
  -OEChem-05191308312D

 51 53  0     0  0  0  0  0  0999 V2000
    5.4641    1.8100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.1900    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1603   -2.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1603   -0.3240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -1.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.1900    0.0000 N   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
    9.7942    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.3100    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   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.1900    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
    6.3301    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.3100    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
    3.7320    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3100    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
    2.0000    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.4300    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
    7.1962    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9300    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
    1.4631    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4344    1.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8144    2.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1664   -1.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5464   -0.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  5 21  1  0  0  0  0
  5 31  1  0  0  0  0
  6 24  1  0  0  0  0
  6 32  1  0  0  0  0
  7 20  2  0  0  0  0
  8 18  1  0  0  0  0
  8 35  1  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
  9 38  1  0  0  0  0
 10 18  1  0  0  0  0
 10 24  2  0  0  0  0
 11 21  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  2  0  0  0  0
 14 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 25 40  1  0  0  0  0
 26 28  1  0  0  0  0
 26 41  1  0  0  0  0
 27 29  2  0  0  0  0
 27 42  1  0  0  0  0
 28 30  2  0  0  0  0
 28 43  1  0  0  0  0
 29 30  1  0  0  0  0
 29 44  1  0  0  0  0
 30 45  1  0  0  0  0
 31 46  1  0  0  0  0
 31 47  1  0  0  0  0
 31 48  1  0  0  0  0
 32 49  1  0  0  0  0
 32 50  1  0  0  0  0
 32 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6301502

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
746

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgYQQAAADAqB2gIz9ZbIFAKoAidydHDCiDkhIqAJmDg2bNjMLCLE+dnEJChqlArI6acQgAAOAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-2-chloro-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-phenyl-prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-2-chloro-N-[4-[(2,6-dimethoxy-4-pyrimidinyl)sulfamoyl]phenyl]-3-phenyl-2-propenamide

> <PUBCHEM_IUPAC_NAME>
(Z)-2-chloro-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-2-chloranyl-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-phenyl-prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-2-chloro-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-phenyl-acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19ClN4O5S/c1-30-19-13-18(24-21(25-19)31-2)26-32(28,29)16-10-8-15(9-11-16)23-20(27)17(22)12-14-6-4-3-5-7-14/h3-13H,1-2H3,(H,23,27)(H,24,25,26)/b17-12-

> <PUBCHEM_IUPAC_INCHIKEY>
FOALJDKHXRZEMO-ATVHPVEESA-N

> <PUBCHEM_XLOGP3>
4.4

> <PUBCHEM_EXACT_MASS>
474.076468

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19ClN4O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
474.91736

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C(=CC3=CC=CC=C3)Cl)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)/C(=C/C3=CC=CC=C3)/Cl)OC

> <PUBCHEM_CACTVS_TPSA>
128

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
474.076468

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  18  8
10  24  8
11  21  8
11  24  8
12  13  8
12  14  8
13  16  8
14  17  8
15  16  8
15  17  8
18  19  8
19  21  8
23  26  8
23  27  8
26  28  8
27  29  8
28  30  8
29  30  8

$$$$