BBT
  Mrv0541 02231217042D          

 24 26  0  0  0  0            999 V2000
    1.3075   -2.2833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931   -2.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931   -3.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1214   -2.2833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1214   -1.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8359   -1.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931   -1.0458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3075   -1.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220   -1.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -0.4727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934   -0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869   -0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1873    0.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943    0.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1992    0.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808    1.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746    2.6202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9804   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432    0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8049   -0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9305    1.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922    0.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7550    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  1  0  0  0
  7 19  1  6  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03622

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCC1CCN(CC1)[C@@]1(C(=O)NC(O)=NC1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N3O4/c21-11-8-12-6-9-20(10-7-12)17(13-4-2-1-3-5-13)14(22)18-16(24)19-15(17)23/h1-5,12,21H,6-11H2,(H2,18,19,22,23,24)

> <INCHI_KEY>
InChIKey=IPBPOBHSNJFRFT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
34.18822058656155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
331.153206175

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H21N3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-2-hydroxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]-5-phenyl-1,4,5,6-tetrahydropyrimidine-4,6-dione

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
0.9120387559446247

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MASS>
331.3663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.413883978264664

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.601901113927429

> <JCHEM_PKA_STRONGEST_BASIC>
4.655165893402592

> <JCHEM_POLAR_SURFACE_AREA>
102.23

> <JCHEM_REFRACTIVITY>
87.15910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-2-hydroxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]-5-phenyl-1H-pyrimidine-4,6-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03622

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Hydroxy-5-[4-(2-Hydroxy-Ethyl)-Piperidin-1-Yl]-5-Phenyl-1h-Pyrimidine-4,6-Dione

$$$$