Mrv1909 12221902172D          

 24 26  0  0  0  0            999 V2000
   -1.7950   -1.3190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806   -1.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806   -2.5565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660   -1.3190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660   -0.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3484   -0.0815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806   -0.0815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7950   -0.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095   -0.0815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870    0.4915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059    0.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8994    0.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932    1.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866    1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932    2.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863    1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797    2.5564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4678    0.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307    1.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2923    0.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4180    2.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797    1.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2425    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  8  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  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  6  0  0  0
  7 19  1  1  0  0  0
  8  9  2  0  0  0  0
 11 10  1  0  0  0  0
 15 10  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
 20 19  2  0  0  0  0
 21 19  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>
IPBPOBHSNJFRFT-UHFFFAOYSA-N

> <FORMULA>
C17H21N3O4

> <MOLECULAR_WEIGHT>
331.3663

> <EXACT_MASS>
331.153206175

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.042329915976547394

> <JCHEM_AVERAGE_POLARIZABILITY>
33.86565386927144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <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>
-1.6942159887520136

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.41388085955362

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.540623788629763

> <JCHEM_PKA_STRONGEST_BASIC>
5.7218173202740665

> <JCHEM_POLAR_SURFACE_AREA>
102.23

> <JCHEM_REFRACTIVITY>
87.15910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03622

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00635

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[4-(2-Hydroxyethyl)-1-piperidinyl]-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione

$$$$