Mrv0541 08221314112D          

 18 17  0  0  0  0            999 V2000
   -1.5528   -1.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4926   -1.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7782    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0637    0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3652    0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9216    1.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854   -0.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659   -0.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0797    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2071    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9216    2.0766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2071   -0.8109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4926    0.4266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9216    0.4266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9729   -0.9779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334    0.3496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6508    0.0141    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1609    0.0000    0.0000 Cl  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
 17  4  1  0  0  0  0
 17  5  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000287

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN=C(NCCSCC1=C(C)N=CN1)NC#N

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N6S.ClH/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);1H

> <INCHI_KEY>
QJHCNBWLPSXHBL-UHFFFAOYSA-N

> <FORMULA>
C10H17ClN6S

> <MOLECULAR_WEIGHT>
288.8

> <EXACT_MASS>
288.092392971

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.2552802623724841

> <JCHEM_AVERAGE_POLARIZABILITY>
27.554291098016762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
-0.28736955866666686

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.091973428412167

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.154933046856009

> <JCHEM_PKA_STRONGEST_BASIC>
6.531054545965426

> <JCHEM_POLAR_SURFACE_AREA>
88.88999999999999

> <JCHEM_REFRACTIVITY>
70.21419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000287

> <NAME>
Cimetidine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00501

> <DRUG_NAME>
Cimetidine

> <CAS_NUMBER>
70059-30-2

> <UNII>
WF10491673

$$$$