24983205
  -OEChem-04252413102D

 49 51  0     0  0  0  0  0  0999 V2000
    8.9962    2.2673    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4962    3.1334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4962    1.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -4.2568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -4.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -3.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    3.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    4.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -2.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -4.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602    4.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181    2.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5195    1.6597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    0.1847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    0.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860   -0.6501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -1.3403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3252    4.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.6473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    4.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    2.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -2.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -4.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963   -2.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7703    3.7304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9972    4.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1502    4.8043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -3.2220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.4522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -4.2983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 27  1  0  0  0  0
  6 17  2  0  0  0  0
  7 25  1  0  0  0  0
  7 29  1  0  0  0  0
  8 27  2  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 17  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  2  0  0  0  0
 13 18  2  0  0  0  0
 13 22  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 20  1  0  0  0  0
 15 36  1  0  0  0  0
 16 21  2  0  0  0  0
 16 37  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 28  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 26  2  0  0  0  0
 22 40  1  0  0  0  0
 23 27  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  2  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 26 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24983205

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
729

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OABAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgQAAAAADASk2AKyD4AABAqIAiDSCHBCCAAgKBAIiBkGCMgMJyKkMRqCOiClwBUoqQfA4KwOMAAACAAIAABgAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(7-methoxy-2-oxo-chromen-4-yl)methyl 3-(p-tolylsulfonyl)propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-methylphenyl)sulfonylpropanoic acid (7-methoxy-2-oxo-1-benzopyran-4-yl)methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(7-methoxy-2-oxochromen-4-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate

> <PUBCHEM_IUPAC_NAME>
(7-methoxy-2-oxochromen-4-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(7-methoxy-2-oxidanylidene-chromen-4-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-tosylpropionic acid (2-keto-7-methoxy-chromen-4-yl)methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20O7S/c1-14-3-6-17(7-4-14)29(24,25)10-9-20(22)27-13-15-11-21(23)28-19-12-16(26-2)5-8-18(15)19/h3-8,11-12H,9-10,13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
NHGVHXNNCPCBJG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
416.09297415

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
416.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)CCC(=O)OCC2=CC(=O)OC3=C2C=CC(=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)CCC(=O)OCC2=CC(=O)OC3=C2C=CC(=C3)OC

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.09297415

> <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>
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>
11  15  8
11  16  8
12  13  8
12  23  8
13  18  8
13  22  8
15  20  8
16  21  8
18  24  8
19  20  8
19  21  8
22  26  8
23  27  8
24  25  8
25  26  8
5  18  8
5  27  8

$$$$