PTU
  Mrv0541 02231217072D          

 12 12  0  0  0  0            999 V2000
   -0.3797    1.0752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348    0.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493    1.0752    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348   -0.1623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797   -0.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797   -1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942   -1.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8086   -1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8086   -0.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942   -0.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637    0.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    1.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03707

> <DATABASE_NAME>
drugbank

> <SMILES>
CCS\C(N)=N\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2S/c1-2-12-9(10)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,10,11)

> <INCHI_KEY>
LAXNJIWNBHHMDO-UHFFFAOYSA-N

> <FORMULA>
C9H12N2S

> <MOLECULAR_WEIGHT>
180.27

> <EXACT_MASS>
180.072119084

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.20584839427216742

> <JCHEM_AVERAGE_POLARIZABILITY>
20.21468661995657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-N'-phenyl(ethylsulfanyl)methanimidamide

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
2.71558754

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.413644065736486

> <JCHEM_POLAR_SURFACE_AREA>
38.379999999999995

> <JCHEM_REFRACTIVITY>
56.05070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03707

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02689

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-Ethyl-N-Phenyl-Isothiourea

$$$$