Mrv1652306031609452D          

 18 18  0  0  0  0            999 V2000
    0.8519    0.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    0.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830    1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    2.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806    1.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389    0.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3251    1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119    1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    3.5146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119    0.6271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    1.8646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    1.8646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681    0.4601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286    1.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    0.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    1.4521    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  8  1  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 11  6  3  0  0  0  0
 12  2  1  4  0  0  0
 12 10  2  0  0  0  0
 13  3  1  0  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  7  1  0  0  0  0
 16  9  1  0  0  0  0
 18  4  1  0  0  0  0
 18  5  1  0  0  0  0
 18 17  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045850

> <DATABASE_NAME>
chemdb

> <SMILES>
CN=C(NCCS(=O)CC1=C(C)N=CN1)NC#N

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N6OS/c1-8-9(16-7-15-8)5-18(17)4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)

> <INCHI_KEY>
HOJLJLYVNQFCRE-UHFFFAOYSA-N

> <FORMULA>
C10H16N6OS

> <MOLECULAR_WEIGHT>
268.34

> <EXACT_MASS>
268.110630333

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
26.98312421574092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-2.095065423666667

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.7727885450729

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.220640698799908

> <JCHEM_PKA_STRONGEST_BASIC>
6.560625927658181

> <JCHEM_POLAR_SURFACE_AREA>
105.95999999999998

> <JCHEM_REFRACTIVITY>
71.80669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-cyano-N''-methyl-N'-{2-[(5-methyl-3H-imidazol-4-yl)methanesulfinyl]ethyl}guanidine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cimetidine sulfoxide/hydroxy

> <CAS>
54237-72-8

$$$$