Mrv1652306031607232D          

 31 33  0  0  0  0            999 V2000
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    8.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    5.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820    6.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    7.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370    6.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    5.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    4.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230    6.5551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849    5.5989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9259    5.1573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288    3.7596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878    4.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684    3.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    2.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5201    7.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    6.0405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 14 13  2  0  0  0  0
 17 10  2  0  0  0  0
 17 13  1  0  0  0  0
 18 11  1  0  0  0  0
 18 15  2  0  0  0  0
 19 12  2  0  0  0  0
 19 15  1  0  0  0  0
 20 15  1  4  0  0  0
 20 16  2  0  0  0  0
 21 16  1  0  0  0  0
 22  8  1  0  0  0  0
 22 10  1  0  0  0  0
 22 14  1  0  0  0  0
 23 16  1  0  0  0  0
 28  2  1  0  0  0  0
 28 11  1  0  0  0  0
 29  3  1  0  0  0  0
 29 12  1  0  0  0  0
 30  4  1  0  0  0  0
 30 13  1  0  0  0  0
 30 24  2  0  0  0  0
 30 25  2  0  0  0  0
 31 14  1  0  0  0  0
 31 21  1  0  0  0  0
 31 26  2  0  0  0  0
 31 27  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043875

> <DATABASE_NAME>
chemdb

> <SMILES>
CCS(=O)(=O)C1=C(N2C=CC=CC2=N1)S(=O)(=O)NC(O)=NC1=NC(OC)=CC(OC)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N6O7S2/c1-4-30(24,25)13-14(22-8-6-5-7-10(22)17-13)31(26,27)21-16(23)20-15-18-11(28-2)9-12(19-15)29-3/h5-9H,4H2,1-3H3,(H2,18,19,20,21,23)

> <INCHI_KEY>
RBSXHDIPCIWOMG-UHFFFAOYSA-N

> <FORMULA>
C16H18N6O7S2

> <MOLECULAR_WEIGHT>
470.48

> <EXACT_MASS>
470.067839292

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
43.40021274989296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-(4,6-dimethoxypyrimidin-2-yl)-N-{[2-(ethanesulfonyl)imidazo[1,2-a]pyridin-3-yl]sulfonyl}carbamimidic acid

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.5512465916666665

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.014375637227296

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1919750186903966

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1361785336595034

> <JCHEM_POLAR_SURFACE_AREA>
174.43999999999997

> <JCHEM_REFRACTIVITY>
111.94679999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'-(4,6-dimethoxypyrimidin-2-yl)-N-[2-(ethanesulfonyl)imidazo[1,2-a]pyridin-3-ylsulfonyl]carbamimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sulfosulfuron

> <CAS>
141776-32-1

$$$$