Mrv1652309112116472D          

 19 19  0  0  0  0            999 V2000
   -3.7753    0.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6037    0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363   -0.9698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558   -0.4269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211   -0.1494    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066    0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    0.2631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512    0.2631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512    1.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512    1.9131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -0.9744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223   -1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512   -1.3869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512   -2.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  3  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255201

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N7OS/c1-8-9(15-7-14-8)5-19-4-3-12-10(13-6-11)17(2)16-18/h7H,3-5H2,1-2H3,(H,12,13)(H,14,15)

> <INCHI_KEY>
LFTUYYPQNCJQGN-UHFFFAOYSA-N

> <FORMULA>
C10H15N7OS

> <MOLECULAR_WEIGHT>
281.34

> <EXACT_MASS>
281.105879305

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
28.99123188727021

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
0.38970221799999955

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.14382706419815

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.382495038627773

> <JCHEM_PKA_STRONGEST_BASIC>
6.911815008072931

> <JCHEM_POLAR_SURFACE_AREA>
109.53

> <JCHEM_REFRACTIVITY>
75.6742

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.31e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0255201

> <GENERIC_NAME>
N-Nitrosocimetidine

$$$$