3BT
  Mrv0541 02231217162D          

 18 18  0  0  0  0            999 V2000
   -1.2639   -1.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494   -0.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9784   -3.3519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6930   -2.1144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9784   -2.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639   -2.1144    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1651    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1651    0.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494   -0.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639    0.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494    1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8797    1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378    1.5984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232    0.3608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3087    1.5984    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03910

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)SCCC1=CC(CCSC(N)=N)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N4S2/c13-11(14)17-6-4-9-2-1-3-10(8-9)5-7-18-12(15)16/h1-3,8H,4-7H2,(H3,13,14)(H3,15,16)

> <INCHI_KEY>
YEUSLPIIQGZHQB-UHFFFAOYSA-N

> <FORMULA>
C12H18N4S2

> <MOLECULAR_WEIGHT>
282.428

> <EXACT_MASS>
282.097287976

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9993497262895459

> <JCHEM_AVERAGE_POLARIZABILITY>
30.84635643913771

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2-{3-[2-(carbamimidoylsulfanyl)ethyl]phenyl}ethyl)sulfanyl]methanimidamide

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
2.67238789

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.885681736938874

> <JCHEM_POLAR_SURFACE_AREA>
99.74000000000001

> <JCHEM_REFRACTIVITY>
102.7342

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03910

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00164

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S,S'-(1,3-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea

$$$$