54929
  -OEChem-02092017423D

 36 37  0     0  0  0  0  0  0999 V2000
   -3.0846    0.7616   -0.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052   -2.8562    0.5232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7527   -2.4793    1.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3040    3.4833    0.5191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6673   -1.0385   -0.4743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4796   -2.6558    0.7555 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080   -1.1906   -0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950   -0.7521   -1.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775   -0.6363   -1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6766    0.3337   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8838   -0.3424   -0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7505   -2.3041    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7204   -2.0787    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5800   -0.0087    0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3939    1.6635   -0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2770    1.4661   -0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2121    0.9979    1.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    2.6700   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9353    2.3370    0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4359    2.6295    0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8124   -0.3928   -2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752   -1.6029   -1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462    0.1812   -1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7323   -1.0314   -0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8018   -0.0085   -1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816   -3.4142    1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8115   -1.0465    0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6876    1.9351   -1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2011    1.8423   -1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1411    0.7973   -0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213    0.7388    1.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107    3.7129   -0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4279    3.1207    1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4892    2.2825    1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3349    3.2084    0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145    2.9492    0.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 20  1  0  0  0  0
  4 36  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 14 17  1  0  0  0  0
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 15 28  1  0  0  0  0
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 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07437

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCCOCN1C=C(CC2=CC=CC=C2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2O4/c17-6-7-20-10-16-9-12(13(18)15-14(16)19)8-11-4-2-1-3-5-11/h1-5,9,17H,6-8,10H2,(H,15,18,19)

> <INCHI_KEY>
SPJAGILXQBHHSZ-UHFFFAOYSA-N

> <FORMULA>
C14H16N2O4

> <MOLECULAR_WEIGHT>
276.2878

> <EXACT_MASS>
276.11100701

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0011239005882186953

> <JCHEM_AVERAGE_POLARIZABILITY>
28.248291292835603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-benzyl-1-[(2-hydroxyethoxy)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
0.7153316146666666

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.119128878618993

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.948786592839104

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7472465582463306

> <JCHEM_POLAR_SURFACE_AREA>
78.87

> <JCHEM_REFRACTIVITY>
72.0644

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azoxystrobin

> <JCHEM_VEBER_RULE>
0

$$$$