2481
  -OEChem-10051719103D

 32 32  0     0  0  0  0  0  0999 V2000
   -1.6378   -0.2416   -1.9532 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    0.7971    1.8338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367   -3.5601    0.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5687   -1.8913   -0.7706 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169   -1.3724    1.1215 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1112    0.4395   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099    1.7900   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470    1.6944    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554    0.6047   -1.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029   -0.5670   -1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6023    0.0000    0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9191    0.7161   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6925    1.2711    1.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    1.5222   -0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1868   -2.3584    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5864    1.1555   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    2.5416    0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081    2.1977   -1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4042    2.6920    0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0757    1.0101   -2.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157   -0.3722   -1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7789   -0.3434    0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637    0.9869   -1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8871    0.8942    0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4957    0.2067    2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6240    1.4369    2.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9606    1.9108    2.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654   -2.5930   -1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682   -1.6916    1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0728    2.5641   -0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2734    1.8751    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9377    0.1397   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 15  2  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 28  1  0  0  0  0
  5 11  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 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  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 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  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
M  END
> <DATABASE_ID>
DB00241

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)

> <INCHI_KEY>
UZVHFVZFNXBMQJ-UHFFFAOYSA-N

> <FORMULA>
C11H16N2O3

> <MOLECULAR_WEIGHT>
224.2563

> <EXACT_MASS>
224.116092388

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.24829942501427676

> <JCHEM_AVERAGE_POLARIZABILITY>
22.426821178610727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-methylpropyl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.5892632603333325

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.151206288215349

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.48139772413818

> <JCHEM_POLAR_SURFACE_AREA>
75.27

> <JCHEM_REFRACTIVITY>
58.047

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$