17336
  -OEChem-10061700183D

 30 30  0     1  0  0  0  0  0999 V2000
   -2.3107   -1.5422    0.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8777   -1.4421   -1.8456 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2080    1.2238    1.8645 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336   -2.2381    0.5829 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763   -1.7754   -0.6906 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182   -0.4441    1.1631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1413    0.3291   -0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6151    0.7377   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784    1.3256   -1.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3914   -0.2302    0.6627 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0520   -1.0417   -1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404    0.4133    1.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8563    0.1760    0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046    2.6888   -0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543   -1.5252    0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306    3.3445   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0808    0.7674   -1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7274    1.7392    0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728    1.3803   -2.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    0.9831   -1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9714   -0.2652    1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2346   -2.6303   -1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1761   -0.3174    2.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3320    0.1540   -0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4104   -0.5284    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9668    1.1793    1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3344    3.2155   -0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8053   -2.1383    0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6889    4.3486    0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067    2.8961   -0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 28  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 15  2  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 22  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13253

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O4/c1-3-4-10(5-6(2)13)7(14)11-9(16)12-8(10)15/h3,6,13H,1,4-5H2,2H3,(H2,11,12,14,15,16)

> <INCHI_KEY>
VNLMRPAWAMPLNZ-UHFFFAOYSA-N

> <FORMULA>
C10H14N2O4

> <MOLECULAR_WEIGHT>
226.232

> <EXACT_MASS>
226.095356939

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.35405585428457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
-0.16242809300000055

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.8502603583411

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.180537830672995

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5335674239453834

> <JCHEM_POLAR_SURFACE_AREA>
95.50000000000001

> <JCHEM_REFRACTIVITY>
55.2449

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
proxibarbital

> <JCHEM_VEBER_RULE>
0

$$$$