Mrv1909 11201903212D          

 18 18  0  0  0  0            999 V2000
    0.3652    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3652   -0.1285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3528    1.1111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0655    1.1262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744   -0.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0647    0.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7981    0.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744   -1.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8159   -0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8034    1.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0647   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5314    0.3772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8159   -1.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5314   -0.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1811    0.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4033    1.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314    1.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5314   -1.3666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  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
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  3  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06762

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(N\C(NC#N)=N\C1=CC=NC=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11/h5-8,10H,1-4H3,(H2,15,16,17,18)

> <INCHI_KEY>
IVVNZDGDKPTYHK-UHFFFAOYSA-N

> <FORMULA>
C13H19N5

> <MOLECULAR_WEIGHT>
245.33

> <EXACT_MASS>
245.164045632

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
27.30580208942726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(Z)-N'-cyano-N-(3,3-dimethylbutan-2-yl)-N''-(pyridin-4-yl)guanidine

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
1.9358666239999998

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.794247694497937

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.284053190520932

> <JCHEM_PKA_STRONGEST_BASIC>
8.157498314073473

> <JCHEM_POLAR_SURFACE_AREA>
73.1

> <JCHEM_REFRACTIVITY>
73.0447

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-N'-cyano-N-(3,3-dimethylbutan-2-yl)-N''-(pyridin-4-yl)guanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06762

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pinacidil

> <SYNONYMS>
Pinacidil; Pinacidil anhydrous; Pinacidilum

> <INTERNATIONAL_BRANDS>
Pindac

> <SALTS>
Pinacidil monohydrate

$$$$