65013
  -OEChem-10051721163D

 44 45  0     0  0  0  0  0  0999 V2000
   -2.1376   -2.2786   -0.4932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269    3.7261    0.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1220   -0.1290    1.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3029   -0.3115    0.4671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1969    1.7783    1.0888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2979    1.6847   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158    2.4840   -1.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504    0.3365   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -0.5445   -1.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3029    2.4996    0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0211    3.3065   -2.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227    3.3753   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2636    0.3954    1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2951   -1.7741    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8507   -0.8391   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0095   -0.3128    0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427   -1.6378   -0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008   -3.6981   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1703   -0.5874    1.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0034   -1.9124   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672   -1.3871    1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1107   -4.1739   -1.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4397    1.8381   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853   -0.0635   -2.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346   -1.4737   -1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    3.7033   -2.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697    2.6925   -2.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275    4.1729   -1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846    3.7884   -0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675    4.2333    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9172    2.8112    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7193   -2.0721    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2924   -2.2075    0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8862    2.3128    1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    0.3091    1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235   -2.0514   -1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975   -4.1158   -0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5939   -4.0326    0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982   -0.1802    2.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7796   -2.5352   -0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0708   -1.6013    1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818   -5.2651   -1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1155   -3.7550   -1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380   -3.8374   -2.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  2  0  0  0  0
 17 36  1  0  0  0  0
 18 22  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08188

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOCN1C(=O)NC(=O)C(C(C)C)=C1CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)

> <INCHI_KEY>
MLILORUFDVLTSP-UHFFFAOYSA-N

> <FORMULA>
C17H22N2O3

> <MOLECULAR_WEIGHT>
302.3682

> <EXACT_MASS>
302.16304258

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0005850673133248011

> <JCHEM_AVERAGE_POLARIZABILITY>
32.87282496166065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-benzyl-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.7738557826666668

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.232539986512974

> <JCHEM_PKA_STRONGEST_BASIC>
-3.858978754776905

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
85.41240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$