8987
  -OEChem-10051719573D

 19 18  0     0  0  0  0  0  0999 V2000
    2.0415   -1.2754    0.6034 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0247    1.4511   -0.5423 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694    0.0000   -0.0263 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1498    1.0721   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9889   -1.1735    0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536    1.9926    0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389   -2.1819   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343    0.1150   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6569    1.6550   -1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400    0.6301   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4495   -1.6469    1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9475   -0.8519    0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1001    1.4507    1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806    2.4552    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2019    2.7920    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8413   -1.7468   -1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026   -2.5344   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770   -3.0502   -0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2657   -0.7549    0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02520

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)C(S)=S

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)

> <INCHI_KEY>
LMBWSYZSUOEYSN-UHFFFAOYSA-N

> <FORMULA>
C5H11NS2

> <MOLECULAR_WEIGHT>
149.278

> <EXACT_MASS>
149.033290737

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999989977000053

> <JCHEM_AVERAGE_POLARIZABILITY>
16.142004210396777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diethyl[sulfanyl(carbonothioyl)]amine

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
2.0074607299999996

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.001002081018951

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
45.0157

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$