445319
  -OEChem-10051720263D

 17 16  0     0  0  0  0  0  0999 V2000
   -0.0470   -0.8653    0.6946 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1923    0.5016    0.8880 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6941   -0.3498   -1.2582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353   -0.0415   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7117   -0.5302    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2099    1.4702   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175   -0.1849   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1919   -0.3134   -1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4932   -0.0617   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8078   -1.6146    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9191   -0.2847    1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114    1.9703   -0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2659    1.8500   -0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2928    1.7881    0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0618    0.9390    0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9185    0.5963    1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551   -0.9112   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  2  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04018

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XSSNABKEYXKKMK-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$