Mrv1909 01162020312D          

 16 16  0  0  0  0            999 V2000
   15.0712   -9.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3535   -9.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0644  -10.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7820   -9.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6428   -9.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7820  -10.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3501  -10.7894    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.4962   -9.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785   -8.3137    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.9286   -9.1446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6428  -10.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4962  -10.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2108   -9.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4966   -9.1446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2108  -10.3843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2143   -9.1385    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
  8 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02968

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)NC(=O)CC1=C(Cl)C=CC(O)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C9H9Cl2N3O2/c10-5-1-2-6(15)8(11)4(5)3-7(16)14-9(12)13/h1-2,15H,3H2,(H4,12,13,14,16)

> <INCHI_KEY>
WJJWHWYOPUIOBR-UHFFFAOYSA-N

> <FORMULA>
C9H9Cl2N3O2

> <MOLECULAR_WEIGHT>
262.09

> <EXACT_MASS>
261.0071819

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.000649093953285

> <JCHEM_AVERAGE_POLARIZABILITY>
23.326668163963053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
1.048116839073444

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.637610750009827

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.279205032489894

> <JCHEM_PKA_STRONGEST_BASIC>
8.690655659647883

> <JCHEM_POLAR_SURFACE_AREA>
99.2

> <JCHEM_REFRACTIVITY>
71.615

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02968

> <NAME>
3-hydroxyguanfacine

$$$$