54688430
  -OEChem-05102411532D

 37 39  0     0  0  0  0  0  0999 V2000
    7.2641    0.0950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7641    0.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7641   -0.7710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.2496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.4279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.2379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9042   -1.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2842   -0.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 34  1  0  0  0  0
  6 21  1  0  0  0  0
  6 24  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 13 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 26  1  0  0  0  0
 16 20  2  0  0  0  0
 16 27  1  0  0  0  0
 17 22  1  0  0  0  0
 17 28  1  0  0  0  0
 18 23  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 22 23  2  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54688430

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
615

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OABAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgQQSAAADAyB2AIyD4BABgKIAiTSSHBCCBAgIAAIiBiGCMgOJyKEMRqDeiClwBEIuQeAwCAOAIAAAAAIAAABAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-hydroxy-2-oxo-chromen-3-yl)-4-methoxy-benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-hydroxy-2-oxo-1-benzopyran-3-yl)-4-methoxybenzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-hydroxy-2-oxochromen-3-yl)-4-methoxybenzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
N-(4-hydroxy-2-oxochromen-3-yl)-4-methoxybenzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methoxy-N-(4-oxidanyl-2-oxidanylidene-chromen-3-yl)benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-hydroxy-2-keto-chromen-3-yl)-4-methoxy-benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13NO6S/c1-22-10-6-8-11(9-7-10)24(20,21)17-14-15(18)12-4-2-3-5-13(12)23-16(14)19/h2-9,17-18H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
XDNKJNDTIYUQDU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
347.04635831

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13NO6S

> <PUBCHEM_MOLECULAR_WEIGHT>
347.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)S(=O)(=O)NC2=C(C3=CC=CC=C3OC2=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)S(=O)(=O)NC2=C(C3=CC=CC=C3OC2=O)O

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
347.04635831

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  15  8
10  16  8
11  12  8
11  13  8
11  17  8
13  18  8
15  19  8
16  20  8
17  22  8
18  23  8
19  21  8
2  13  8
2  14  8
20  21  8
22  23  8
9  12  8
9  14  8

$$$$