3000715
  -OEChem-10051719193D

 34 34  0     1  0  0  0  0  0999 V2000
   -3.3530    2.5036   -0.5941 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203   -1.9967   -1.3211 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919    0.5733    2.2736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746    0.1410   -0.9696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    1.4243    0.8243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1228   -0.5850    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0133   -0.0517   -0.7257 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2731    0.3143    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3444   -1.8659    0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962   -0.9104   -0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4159    0.4929    1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3674   -1.0938   -1.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939    0.9088   -0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798   -2.4825    1.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2374    1.3096   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852    1.3184    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6730    0.8530   -1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798   -0.5611    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376    1.0619    0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711   -1.6777    1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6845   -2.6357    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529   -0.6542   -2.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5249   -1.4231   -2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8828   -1.9695   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0235    1.7827   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7495    0.1825   -1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1846   -1.7936    2.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075   -2.8334    1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042   -3.3573    2.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8888    0.0049   -1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925    2.2299    1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3000    2.0784    0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9980    0.4585    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763    1.7367   -0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00599

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCC(C)C1(CC)C(=O)NC(=S)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)

> <INCHI_KEY>
IUJDSEJGGMCXSG-UHFFFAOYSA-N

> <FORMULA>
C11H18N2O2S

> <MOLECULAR_WEIGHT>
242.338

> <EXACT_MASS>
242.10889852

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.3868910594915421

> <JCHEM_AVERAGE_POLARIZABILITY>
25.70487362972878

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethyl-5-(pentan-2-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
2.783120831

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.721906298403653

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.2006434925875995

> <JCHEM_PKA_STRONGEST_BASIC>
-7.956832696383835

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
65.99380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$