1548992
  -OEChem-10051721283D

 31 31  0     0  0  0  0  0  0999 V2000
    0.3093   -0.8707   -0.4413 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044    1.5887   -1.5158 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    0.9230   -0.3497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8247   -0.5945   -0.9732 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7684   -1.1492   -0.0930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2629    0.0774    0.7534 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457   -0.2404    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400   -0.7150    0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851   -1.4470    0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2747    1.0450    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3192   -1.7533   -0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685    2.3509    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7777   -0.4122   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7622    0.3115   -0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2508    0.8859    1.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790   -1.6896    1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738   -0.0162    1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3158   -0.6763    1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787   -2.3550    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1048   -2.1963    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0774   -2.5034   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1516    1.6788   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461   -0.4280   -1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3131    3.1811    0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7118    2.4607   -0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4848    2.4477    1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088   -0.7776   -0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8780   -0.6832    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4704    0.4165    2.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1633    0.9419    0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8474    1.8887    1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 14  2  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08805

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNC(=S)NCCSCC1=C(C)NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N4S2/c1-7-8(13-6-12-7)5-15-4-3-11-9(14)10-2/h6H,3-5H2,1-2H3,(H,12,13)(H2,10,11,14)

> <INCHI_KEY>
FPBPLBWLMYGIQR-UHFFFAOYSA-N

> <FORMULA>
C9H16N4S2

> <MOLECULAR_WEIGHT>
244.38

> <EXACT_MASS>
244.081637912

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.44941323998952154

> <JCHEM_AVERAGE_POLARIZABILITY>
27.18756668338624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-1-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)thiourea

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
0.3414594026666662

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.448074094595606

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.343453327401654

> <JCHEM_PKA_STRONGEST_BASIC>
6.911820796889857

> <JCHEM_POLAR_SURFACE_AREA>
52.74

> <JCHEM_REFRACTIVITY>
70.39529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$