Mrv0541 02231217212D          

  7  6  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04018

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)SC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C4H10N2S/c1-3(2)7-4(5)6/h3H,1-2H3,(H3,5,6)

> <INCHI_KEY>
XSSNABKEYXKKMK-UHFFFAOYSA-N

> <FORMULA>
C4H10N2S

> <MOLECULAR_WEIGHT>
118.201

> <EXACT_MASS>
118.05646902

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9997222339735373

> <JCHEM_AVERAGE_POLARIZABILITY>
12.845551820900775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(propan-2-ylsulfanyl)methanimidamide

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
0.9792875456666668

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.556200224859513

> <JCHEM_POLAR_SURFACE_AREA>
49.870000000000005

> <JCHEM_REFRACTIVITY>
44.24510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04018

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01925

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-Isopropyl-Isothiourea

$$$$