BBB
  Mrv0541 02241213262D          

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   -2.9907   -0.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2762   -0.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1328   -0.3779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328    0.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8473    0.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2961    0.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106    0.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07439

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCOCN1C(=O)NC(=O)C(CC2=CC=CC(OCC3=CC=CC=C3)=C2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N2O6/c24-9-10-28-14-23-20(26)18(19(25)22-21(23)27)12-16-7-4-8-17(11-16)29-13-15-5-2-1-3-6-15/h1-8,11,24,26H,9-10,12-14H2,(H,22,25,27)

> <INCHI_KEY>
CAWXCABXSPTFRN-UHFFFAOYSA-N

> <FORMULA>
C21H22N2O6

> <MOLECULAR_WEIGHT>
398.4092

> <EXACT_MASS>
398.147786446

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8039637777511467

> <JCHEM_AVERAGE_POLARIZABILITY>
40.94781140699164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[3-(benzyloxy)phenyl]methyl}-6-hydroxy-1-[(2-hydroxyethoxy)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
2.418115033666667

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.946750628667534

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.390205875060079

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7472476603801805

> <JCHEM_POLAR_SURFACE_AREA>
108.33000000000001

> <JCHEM_REFRACTIVITY>
114.41870000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07439

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)-6-HYDROXYPYRIMIDINE-2,4(1H,3H)-DIONE

$$$$