JCL
  Mrv0541 02241213482D          

 18 18  0  0  0  0            999 V2000
   -2.8479   -0.1684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334    1.0691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189    0.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045    1.0691    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045   -0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479    0.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334   -0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5624    1.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334   -1.4059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245   -0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1534   -0.5809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679   -0.1684    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    0.2441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2804   -0.8829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4554    0.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08016

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(O)(=O)OCCCCC1=C(Cl)NC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12ClN2O6P/c9-6-5(7(12)11-8(13)10-6)3-1-2-4-17-18(14,15)16/h1-4H2,(H2,14,15,16)(H2,10,11,12,13)

> <INCHI_KEY>
DAUATIBSDSXXHA-UHFFFAOYSA-N

> <FORMULA>
C8H12ClN2O6P

> <MOLECULAR_WEIGHT>
298.617

> <EXACT_MASS>
298.012150345

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.7954263193551878

> <JCHEM_AVERAGE_POLARIZABILITY>
25.210296474029157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[4-(6-chloro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)butoxy]phosphonic acid

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-0.01696795133333312

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.817174379411285

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8077556803939352

> <JCHEM_PKA_STRONGEST_BASIC>
-4.970527534362095

> <JCHEM_POLAR_SURFACE_AREA>
124.96000000000001

> <JCHEM_REFRACTIVITY>
71.7812

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08016

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(6-CHLORO-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL) BUTYL PHOSPHATE

$$$$