629
  Mrv0541 02231214492D          

 14 14  0  0  0  0            999 V2000
    4.5079   -0.9529    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9529    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.3471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  2  3  0  0  0
  4 14  2  0  0  0  0
  5 14  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00629

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)

> <INCHI_KEY>
WDZVGELJXXEGPV-UHFFFAOYSA-N

> <FORMULA>
C8H8Cl2N4

> <MOLECULAR_WEIGHT>
231.082

> <EXACT_MASS>
230.01260169

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.3964230702759516

> <JCHEM_AVERAGE_POLARIZABILITY>
21.575963429521725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N''-{[(2,6-dichlorophenyl)methylidene]amino}guanidine

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
1.713098971

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.779722329942338

> <JCHEM_PKA_STRONGEST_BASIC>
6.817425434984048

> <JCHEM_POLAR_SURFACE_AREA>
76.75999999999999

> <JCHEM_REFRACTIVITY>
58.15260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00629

> <SECONDARY_ACCESSION_NUMBERS>
APRD00487

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Guanabenz

> <SYNONYMS>
Guanabenz; Guanabenzo; Guanabenzum

> <PRODUCTS>
Guanabenz Acetate

> <INTERNATIONAL_BRANDS>
Lisapres; Rexitene; Wytens; Wytensin

> <SALTS>
Guanabenz Acetate

$$$$