650437
  -OEChem-05112402152D

 56 59  0     1  0  0  0  0  0999 V2000
    8.9962    0.7906    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4962    1.6566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4962   -0.0754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4551    2.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.7094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.7094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.7094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.2906    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3981   -2.7094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -2.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -2.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0731    2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    2.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7641    3.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7641    3.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422   -1.2920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407   -0.6018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    0.8982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0520    0.2080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.0894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3252    2.6006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -0.0548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -3.3640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6628    2.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    0.9806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.4106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963   -2.5423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    2.6006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1285    3.8310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3997    3.8310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -0.6438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -1.4899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -1.7201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9742   -1.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -2.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2142   -1.7094    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  9  1  0  0  0  0
  1 14  1  0  0  0  0
  4 17  1  0  0  0  0
  4 32  1  0  0  0  0
  5 18  2  0  0  0  0
  6 26  1  0  0  0  0
  6 33  1  0  0  0  0
  7 30  1  0  0  0  0
  7 34  1  0  0  0  0
  8 30  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 17  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  2  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  2  0  0  0  0
 16 22  1  0  0  0  0
 17 24  2  0  0  0  0
 19 23  1  0  0  0  0
 20 25  2  0  0  0  0
 20 30  1  0  0  0  0
 21 27  1  0  0  0  0
 21 41  1  0  0  0  0
 22 26  2  0  0  0  0
 22 42  1  0  0  0  0
 23 28  2  0  0  0  0
 23 43  1  0  0  0  0
 24 31  1  0  0  0  0
 24 44  1  0  0  0  0
 25 29  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  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
 31 32  2  0  0  0  0
 31 49  1  0  0  0  0
 32 50  1  0  0  0  0
 33 51  1  0  0  0  0
 33 52  1  0  0  0  0
 33 53  1  0  0  0  0
 34 54  1  0  0  0  0
 34 55  1  0  0  0  0
 34 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
650437

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
884

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAACB0AAAHgQQQAAADAzh2AYyz4LABEKIAq3S2HDCCBAlIgAIiBmObMgOJjrE9buHOSjk1BHY6Ye42TKOAEABAAAGAAAAgAIAAAwAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-[2-furylmethyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-furanylmethyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-[furan-2-ylmethyl-[(6-methoxy-2-oxo-1<I>H</I>-quinolin-3-yl)methyl]sulfamoyl]benzoate

> <PUBCHEM_IUPAC_NAME>
methyl 2-[furan-2-ylmethyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[furan-2-ylmethyl-[(6-methoxy-2-oxidanylidene-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-furfuryl-[(2-keto-6-methoxy-1H-quinolin-3-yl)methyl]sulfamoyl]benzoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H22N2O7S/c1-31-18-9-10-21-16(13-18)12-17(23(27)25-21)14-26(15-19-6-5-11-33-19)34(29,30)22-8-4-3-7-20(22)24(28)32-2/h3-13H,14-15H2,1-2H3,(H,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
ONSMJHPITPCBTI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
482.11477222

> <PUBCHEM_MOLECULAR_FORMULA>
C24H22N2O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
482.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CC=CO3)S(=O)(=O)C4=CC=CC=C4C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CC=CO3)S(=O)(=O)C4=CC=CC=C4C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
482.11477222

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  18  8
10  19  8
13  15  8
13  18  8
14  20  8
14  21  8
15  16  8
16  19  8
16  22  8
17  24  8
19  23  8
20  25  8
21  27  8
22  26  8
23  28  8
24  31  8
25  29  8
26  28  8
27  29  8
31  32  8
4  17  8
4  32  8

$$$$