Mrv1909 01162020362D          

 20 20  0  0  0  0            999 V2000
   15.1474   -9.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4296   -9.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1406  -10.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8583   -9.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7188   -9.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8583  -10.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4262  -10.8402    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.5726   -9.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8548   -8.3641    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.0045   -9.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7188  -10.4351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5726  -10.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2865   -9.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5722   -9.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2865  -10.4351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1203   -9.1891    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1203  -10.0185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1203   -8.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9498   -9.1891    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.2908   -9.1891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8 12  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  2  0  0  0  0
 16 20  1  0  0  0  0
 19 16  1  0  0  0  0
  8 20  1  0  0  0  0
M  CHG  1  19  -1
M  END
> <DATABASE_ID>
DBMET02970

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)NC(=O)CC1=C(Cl)C=CC(OS([O-])(=O)=O)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C9H9Cl2N3O5S/c10-5-1-2-6(19-20(16,17)18)8(11)4(5)3-7(15)14-9(12)13/h1-2H,3H2,(H,16,17,18)(H4,12,13,14,15)/p-1

> <INCHI_KEY>
CVXNTWWYBXXFPG-UHFFFAOYSA-M

> <FORMULA>
C9H8Cl2N3O5S

> <MOLECULAR_WEIGHT>
341.14

> <EXACT_MASS>
339.9567205

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.04037143354582229

> <JCHEM_AVERAGE_POLARIZABILITY>
28.270648464854006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(carbamimidoylcarbamoyl)methyl]-2,4-dichlorophenyl sulfate

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
0.5662930818523406

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.637526711368045

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.8251998283590685

> <JCHEM_PKA_STRONGEST_BASIC>
8.376287361784012

> <JCHEM_POLAR_SURFACE_AREA>
145.39999999999998

> <JCHEM_REFRACTIVITY>
80.48509999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-carbamimidoyl-2-(2,6-dichloro-3-hydroxyphenyl)acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02970

> <NAME>
Guanfacine 3-sulfate

$$$$