Mrv1909 01202100162D          

 17 17  0  0  0  0            999 V2000
    3.2556    0.5684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9085    0.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6590   -0.6736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026    0.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8519   -0.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2254   -1.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568   -0.6829    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653   -1.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3725   -0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1643   -1.0903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0098   -0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9707   -1.0903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9085   -0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0098    0.2779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196    0.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4295    1.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104    0.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  3  2  2  0  0  0  0
  5  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  2  0  0  0  0
 16 15  3  0  0  0  0
 14 15  1  0  0  0  0
 17  4  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03242

> <DATABASE_NAME>
drugbank

> <SMILES>
CN\C(NCCSCC1=C(C)NC=N1)=N\C#N

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)

> <INCHI_KEY>
AQIXAKUUQRKLND-UHFFFAOYSA-N

> <FORMULA>
C10H16N6S

> <MOLECULAR_WEIGHT>
252.339

> <EXACT_MASS>
252.115715232

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.4494133220571348

> <JCHEM_AVERAGE_POLARIZABILITY>
27.282208137159586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(Z)-N''-cyano-N-methyl-N'-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine

> <JCHEM_LOGP>
-0.10935610666666695

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.202035722718033

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.382499451317114

> <JCHEM_PKA_STRONGEST_BASIC>
6.911820815082451

> <JCHEM_POLAR_SURFACE_AREA>
88.88999999999999

> <JCHEM_REFRACTIVITY>
70.31709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03242

> <NAME>
cimetidine sulfoxide

> <UNII>
H6V3T9UG74

$$$$