Mrv0541 02231215112D          
 
 15 15  0  0  0  0            999 V2000
   14.9998   -9.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2821   -9.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9929  -10.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7106   -9.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5713   -9.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7106  -10.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787  -10.7407    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.4248   -9.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7071   -8.2649    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.8571   -9.0959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5713  -10.3355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4248  -10.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1393   -9.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4251   -9.0959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1393  -10.3355    0.0000 N   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
M  END
> <DATABASE_ID>
DB01018

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H9Cl2N3O/c10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13/h1-3H,4H2,(H4,12,13,14,15)

> <INCHI_KEY>
INJOMKTZOLKMBF-UHFFFAOYSA-N

> <FORMULA>
C9H9Cl2N3O

> <MOLECULAR_WEIGHT>
246.093

> <EXACT_MASS>
245.012267339

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9779610188942207

> <JCHEM_AVERAGE_POLARIZABILITY>
22.43986771506134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-carbamimidoyl-2-(2,6-dichlorophenyl)acetamide

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
1.7370317963333333

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.637576399951366

> <JCHEM_PKA_STRONGEST_BASIC>
8.64759452831

> <JCHEM_POLAR_SURFACE_AREA>
78.97

> <JCHEM_REFRACTIVITY>
69.63409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01018

> <SECONDARY_ACCESSION_NUMBERS>
APRD00075

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Guanfacine

> <SYNONYMS>
Guanfacina; Guanfacine; Guanfacinum

> <PRODUCTS>
Ag-guanfacine XR; Apo-guanfacine XR; Guanfacine; Guanfacine ER; Guanfacine Extended-Release; Guanfacine Hydrochloride; Guanfacine extended-release; Guanfacine hydrochloride; Intuniv; Intuniv XR; Jamp Guanfacine XR; Pro-guanfacine XR; Tenex

> <INTERNATIONAL_BRANDS>
Estulic

> <SALTS>
Guanfacine hydrochloride

$$$$