4BT
  Mrv0541 02231215592D          

 18 18  0  0  0  0            999 V2000
    1.7901    1.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756    1.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678    0.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678    1.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533    1.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612    1.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612    0.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533   -0.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822   -0.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822   -1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2112   -2.6586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4967   -2.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4967   -1.4211    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822   -2.6586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9335    1.4664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191    1.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046    1.4664    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191    0.2289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02141

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
FZWGDUUJDZCYJR-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>
1.9993497263074684

> <JCHEM_AVERAGE_POLARIZABILITY>
31.165634487138064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2-{4-[2-(carbamimidoylsulfanyl)ethyl]phenyl}ethyl)sulfanyl]methanimidamide

> <ALOGPS_LOGP>
1.33

> <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>
10.88568174891395

> <JCHEM_POLAR_SURFACE_AREA>
99.74000000000001

> <JCHEM_REFRACTIVITY>
102.73419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02141

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00205

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S,S'-(1,4-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea

$$$$