Mrv1572004011621332D          

 19 18  0  0  0  0            999 V2000
   -1.8930    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3219   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648    2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503   -2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1785    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219    0.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 10  1  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13 10  1  0  0  0  0
 14  9  3  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  4  0  0  0
 16 12  2  0  0  0  0
 17 10  1  0  0  0  0
 17 12  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018487

> <DATABASE_NAME>
chemdb

> <SMILES>
O.CC(NC(=NC#N)N=C1C=CNC=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>
26.759185772833924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N''-cyano-N-(1,4-dihydropyridin-4-ylidene)-N'-(3,3-dimethylbutan-2-yl)guanidine hydrate

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
2.1461818046666656

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.981144181735214

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.949803002335813

> <JCHEM_PKA_STRONGEST_BASIC>
7.480630155803057

> <JCHEM_POLAR_SURFACE_AREA>
72.57

> <JCHEM_REFRACTIVITY>
73.2866

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N''-cyano-N'-(3,3-dimethylbutan-2-yl)-N-(1H-pyridin-4-ylidene)guanidine hydrate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Pinacidil monohydrate

> <CAS>
85371-64-8

$$$$