4445292
  -OEChem-05211321452D

 55 59  0     0  0  0  0  0  0999 V2000
    5.5321    1.9593    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -5.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.0407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3116    3.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5321    1.9593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321    1.9593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.0407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.9593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9808    3.7958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -4.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -5.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -5.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -5.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -5.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -4.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -5.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5026    4.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4808    4.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7595    5.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8875    5.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030   -3.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -2.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -2.3507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -6.1953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -6.1953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.7078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -3.7078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -5.3735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -5.3735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -0.8507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -0.8507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.7693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    0.7693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    3.2693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1743    5.5837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2987    5.5378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3446    4.6622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4539    5.3231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1397    6.1417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3211    5.8275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  1 25  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4  9  1  0  0  0  0
  4 30  1  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  0  0  0  0
  7 38  1  0  0  0  0
  8 30  1  0  0  0  0
  8 49  1  0  0  0  0
  9 32  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 18  2  0  0  0  0
 14 19  2  0  0  0  0
 16 22  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  1  0  0  0  0
 17 36  1  0  0  0  0
 18 23  1  0  0  0  0
 18 40  1  0  0  0  0
 19 24  1  0  0  0  0
 19 39  1  0  0  0  0
 20 26  2  0  0  0  0
 20 27  1  0  0  0  0
 21 24  2  0  0  0  0
 21 41  1  0  0  0  0
 22 23  2  0  0  0  0
 22 42  1  0  0  0  0
 23 44  1  0  0  0  0
 24 43  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 28  1  0  0  0  0
 26 45  1  0  0  0  0
 27 29  2  0  0  0  0
 27 46  1  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
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 50  1  0  0  0  0
 33 51  1  0  0  0  0
 33 52  1  0  0  0  0
 34 53  1  0  0  0  0
 34 54  1  0  0  0  0
 34 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4445292

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
803

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAA0YMEAAAAAAACR1AAAHgQUQAAADQyB3gAyx5LQBAKpAyVyUnDCCBAlIgAomDk2bNsMJjrE9duGPajm1BnI6Ue6yOCOgAQAAAAIAAAACAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[(3,4-dimethylisoxazol-5-yl)sulfamoyl]phenyl]-9H-xanthene-9-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[(3,4-dimethyl-5-isoxazolyl)sulfamoyl]phenyl]-9H-xanthene-9-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-9H-xanthene-9-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-9H-xanthene-9-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[(3,4-dimethylisoxazol-5-yl)sulfamoyl]phenyl]-9H-xanthene-9-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H21N3O5S/c1-15-16(2)27-33-25(15)28-34(30,31)18-13-11-17(12-14-18)26-24(29)23-19-7-3-5-9-21(19)32-22-10-6-4-8-20(22)23/h3-14,23,28H,1-2H3,(H,26,29)

> <PUBCHEM_IUPAC_INCHIKEY>
GTNAUSYAORUFBS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.8

> <PUBCHEM_EXACT_MASS>
475.120192

> <PUBCHEM_MOLECULAR_FORMULA>
C25H21N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
475.51634

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3C4=CC=CC=C4OC5=CC=CC=C35

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3C4=CC=CC=C4OC5=CC=CC=C35

> <PUBCHEM_CACTVS_TPSA>
119

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
475.120192

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
11  17  8
12  13  8
12  16  8
13  18  8
14  19  8
16  22  8
17  21  8
18  23  8
19  24  8
20  26  8
20  27  8
21  24  8
22  23  8
25  28  8
25  29  8
26  28  8
27  29  8
30  31  8
31  32  8
4  30  8
4  9  8
9  32  8

$$$$