8275
  -OEChem-10051719123D

 32 32  0     1  0  0  0  0  0999 V2000
    0.6239   -1.5081    1.8054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2823    0.4715   -2.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2426    1.9052    0.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8710    0.2631    1.0503 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180    1.2525   -1.0277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2838   -0.2036   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2601    0.7743    0.6520 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0471   -1.4637   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3262    1.2249   -0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682   -0.5771    1.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2734    0.5036   -1.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8664    0.1157    1.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3032    2.2455    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1078   -2.4959   -0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2376    1.2019    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422   -3.7098   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.6673    0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655   -1.2636   -1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6162   -1.9154    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9220    0.3857   -0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8761    1.7212   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645   -0.6933    1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578    0.8609    2.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365   -0.2298    2.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9599    2.6180   -0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7744    3.1022    0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9421    1.8068    0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5220    0.1244    1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7351    1.8429   -1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4702   -2.2572   -1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334   -4.4229   -0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5134   -4.0148    0.4330 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  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  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>
DB00306

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

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

> <INCHI_KEY>
BJVVMKUXKQHWJK-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>
-0.24943159789131666

> <JCHEM_AVERAGE_POLARIZABILITY>
22.482020735327588

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.5892632603333325

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.14833825700984

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.478768535925881

> <JCHEM_POLAR_SURFACE_AREA>
75.27

> <JCHEM_REFRACTIVITY>
58.047

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$