Mrv1909 11201903232D          

 19 18  0  0  0  0            999 V2000
    3.2620   -0.8629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4915   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4915   -1.1882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095    0.0515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2088    0.0666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2177   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9215   -0.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415   -0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2177   -2.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9594   -1.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604    0.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9215   -1.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748   -0.6824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9594   -2.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748   -1.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0381   -0.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2602    0.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3885    0.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748   -2.4264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  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  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  3  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001806

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N5.H2O/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);1H2

> <INCHI_KEY>
AFJCNBBHEVLGCZ-UHFFFAOYSA-N

> <FORMULA>
C13H21N5O

> <MOLECULAR_WEIGHT>
263.345

> <EXACT_MASS>
263.174610316

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <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 hydrate

> <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>
DBSALT001806

> <NAME>
Pinacidil monohydrate

> <DRUG_DRUGBANK_ID>
DB06762

> <DRUG_NAME>
Pinacidil

> <CAS_NUMBER>
85371-64-8

> <UNII>
7B0ZZH8P2W

$$$$