1192052
  -OEChem-05221319462D

 48 50  0     0  0  0  0  0  0999 V2000
    4.5981    3.8988    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    3.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    6.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.8988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    6.3933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    4.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    5.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    5.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.7088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    5.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.0888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5066    4.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9765    5.0141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6579    5.5659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1061    6.2473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -6.0643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -7.1382    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  7  1  0  0  0  0
  1 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5 26  1  0  0  0  0
  5 29  1  0  0  0  0
  6 19  2  0  0  0  0
  7 16  1  0  0  0  0
  7 32  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  8 35  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 25  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 27  1  0  0  0  0
 23 39  1  0  0  0  0
 24 28  2  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1192052

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
662

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQUQAAADAyB2gIz95LQBAKpAqdycnDCCBAlIgAomDk2bNoMJirEsZuEMKhm1BnI6ceQwAAOIAQAAAAAAABACAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-(4-methoxyphenyl)-N-[4-[(5-methylisoxazol-3-yl)sulfamoyl]phenyl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(4-methoxyphenyl)-N-[4-[(5-methyl-3-isoxazolyl)sulfamoyl]phenyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME>
(E)-3-(4-methoxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-(4-methoxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(4-methoxyphenyl)-N-[4-[(5-methylisoxazol-3-yl)sulfamoyl]phenyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19N3O5S/c1-14-13-19(22-28-14)23-29(25,26)18-10-6-16(7-11-18)21-20(24)12-5-15-3-8-17(27-2)9-4-15/h3-13H,1-2H3,(H,21,24)(H,22,23)/b12-5+

> <PUBCHEM_IUPAC_INCHIKEY>
QAKSOIOWTMETSI-LFYBBSHMSA-N

> <PUBCHEM_XLOGP3>
2.8

> <PUBCHEM_EXACT_MASS>
413.104542

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
413.44696

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C=CC3=CC=C(C=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)/C=C/C3=CC=C(C=C3)OC

> <PUBCHEM_CACTVS_TPSA>
119

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.104542

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  12  8
11  14  8
12  15  8
13  14  8
13  15  8
16  17  8
17  18  8
20  23  8
20  24  8
23  27  8
24  28  8
26  27  8
26  28  8
4  18  8
4  9  8
9  16  8

$$$$