27A
  Mrv0541 02241213052D          

 19 20  0  0  0  0            999 V2000
   -1.5579    2.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8434    1.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8434    1.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579    0.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2724    1.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2724    1.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5855    1.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5855   -0.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1289   -0.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145   -0.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579   -0.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579   -1.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579   -2.6492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2724   -1.4117    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8434   -1.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8434   -0.5867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1289    0.6508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.1742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06941

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCN(CC1)C1=C(C\N=N/C(N)=S)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N5S/c1-17-6-8-18(9-7-17)12-5-3-2-4-11(12)10-15-16-13(14)19/h2-5H,6-10H2,1H3,(H2,14,19)/b16-15-

> <INCHI_KEY>
KAASZVAHBVMHCO-NXVVXOECSA-N

> <FORMULA>
C13H19N5S

> <MOLECULAR_WEIGHT>
277.388

> <EXACT_MASS>
277.136116323

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8542761756054702

> <JCHEM_AVERAGE_POLARIZABILITY>
29.945264106961652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(Z)-({[2-(4-methylpiperazin-1-yl)phenyl]methyl}imino)thiourea

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
1.7442329509999999

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.824788103416825

> <JCHEM_PKA_STRONGEST_BASIC>
7.768120657041462

> <JCHEM_POLAR_SURFACE_AREA>
57.22

> <JCHEM_REFRACTIVITY>
83.0215

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06941

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(Z)-2-[2-(4-methylpiperazin-1-yl)benzyl]diazenecarbothioamide

$$$$