24856165
  -OEChem-05112410412D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2044    3.3362    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2465   -0.8510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0134    3.9240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954    2.7484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0555   -4.4387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7876   -1.4387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5196   -4.4387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    4.1452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7876   -4.4387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6536   -2.9387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9677    0.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7922    2.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5555    0.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3745    1.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9732    0.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    2.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854    1.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0555   -1.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5555    0.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8646   -0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0555   -2.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9216   -2.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9216   -3.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7876   -2.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0233    5.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6536   -3.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9911    1.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7210    0.2382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0389    3.1981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688    1.5488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9200    0.6017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4542   -1.0425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5186   -2.7487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897    4.8066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    5.6251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569    5.3109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7876   -5.0587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1905   -2.6287    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  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  5 23  2  0  0  0  0
  6 24  2  0  0  0  0
  7 26  2  0  0  0  0
  8 25  1  0  0  0  0
  8 34  1  0  0  0  0
  9 23  1  0  0  0  0
  9 26  1  0  0  0  0
  9 38  1  0  0  0  0
 10 24  1  0  0  0  0
 10 26  1  0  0  0  0
 10 39  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 19  2  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 25 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24856165

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
712

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OABAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgQQQAAADASB2AQzBYLABEKIAqFSEHDCCBAkIAAIiJkGCMiMJjqMdRqGOSCsxTMIqYeIyPCOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-methyl-4-[5-[(2,4,6-trioxohexahydropyrimidin-5-ylidene)methyl]-2-furyl]benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-methyl-4-[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-furanyl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-methyl-4-[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
N-methyl-4-[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-methyl-4-[5-[[2,4,6-tris(oxidanylidene)-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-methyl-4-[5-[(2,4,6-triketohexahydropyrimidin-5-ylidene)methyl]-2-furyl]benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13N3O6S/c1-17-26(23,24)11-5-2-9(3-6-11)13-7-4-10(25-13)8-12-14(20)18-16(22)19-15(12)21/h2-8,17H,1H3,(H2,18,19,20,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
LOVOQJYZAQDGKY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
375.05250632

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13N3O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
375.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNS(=O)(=O)C1=CC=C(C=C1)C2=CC=C(O2)C=C3C(=O)NC(=O)NC3=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNS(=O)(=O)C1=CC=C(C=C1)C2=CC=C(O2)C=C3C(=O)NC(=O)NC3=O

> <PUBCHEM_CACTVS_TPSA>
143

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
375.05250632

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  14  8
11  15  8
12  16  8
12  17  8
13  19  8
14  16  8
15  17  8
18  20  8
19  20  8
2  13  8
2  18  8

$$$$