2756
  -OEChem-01192119163D

 33 33  0     0  0  0  0  0  0999 V2000
    0.7415   -0.8471   -0.0546 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9739    0.8242   -0.6812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3670   -0.4189    0.3524 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1568   -1.2409   -0.6920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0366    1.1733   -0.3383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4667   -1.1848   -0.3706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3994    2.9999    0.1588 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378   -0.4380    0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2755   -1.0055    0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830   -1.6218    1.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8098   -1.7246    0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9086    0.8388    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4929    2.0502    0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0839   -0.4451   -1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6508   -0.2054   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8027   -0.9036   -0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549    2.1494   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617   -2.0651    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1646   -0.4929    1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655   -1.0300    2.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131   -2.6263    1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4249   -2.2308    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347   -2.3386   -0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5737    1.6063   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521    0.3703    0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215    1.9143    1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0772    2.9260    0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380    2.2707    0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8552   -0.7215   -1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9667    1.3761   -0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3840   -0.3106   -0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3338   -1.8500   -1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7712   -0.3994   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  3 25  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5 30  1  0  0  0  0
  6 15  2  0  0  0  0
  6 16  1  0  0  0  0
  7 17  3  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00501

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AQIXAKUUQRKLND-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$