3032285
  -OEChem-10051719303D

 35 35  0     1  0  0  0  0  0999 V2000
    2.7612    3.3131    0.1542 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5497   -1.2159    1.7470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868    0.2903   -2.3132 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641    0.9068    0.9822 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0467    1.6591   -1.0441 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1120   -0.3618   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1358    0.1378    0.7393 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3991    0.1217   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1084   -1.8163   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661   -0.7193    1.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782   -0.2983    0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2753    0.5242   -1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6400    0.6760    0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357   -2.3823   -1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    1.9031    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8407    0.7043   -0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829   -3.4423   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9707    1.1716    1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6316   -0.8943   -0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519    0.7341   -1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923   -1.9040   -1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105   -2.4642    0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1370   -0.2549    2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083   -0.7897    2.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7318   -1.7255    1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4418    1.6900    0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069    0.0595    1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568    1.0344    1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    2.3388   -1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5253   -1.9222   -1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480    1.3423   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0833   -0.3012   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7177    1.0994    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6775   -3.8156   -1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394   -3.9538    0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 28  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  2  0  0  0  0
 14 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01154

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)

> <INCHI_KEY>
XLOMZPUITCYLMJ-UHFFFAOYSA-N

> <FORMULA>
C12H18N2O2S

> <MOLECULAR_WEIGHT>
254.349

> <EXACT_MASS>
254.10889852

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.3887061832925239

> <JCHEM_AVERAGE_POLARIZABILITY>
26.753447584614335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
2.923701509666666

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.718278227430197

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.1973277134951426

> <JCHEM_PKA_STRONGEST_BASIC>
-7.820760276439061

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
70.6389

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$