17754189
  -OEChem-10051720123D

 42 43  0     1  0  0  0  0  0999 V2000
   -4.3923   -1.0987    0.5141 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870    0.7218    0.9155 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6527    3.4748    0.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865   -0.0304    0.6702 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6029    0.9216    1.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2623   -0.4848   -0.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6793   -2.3883   -0.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712   -3.2743   -0.4565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1652   -1.3708    1.7715 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6835    0.0385    0.4133 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7229   -1.1696    0.4727 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310    1.7088   -1.2316 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8088    2.1622   -0.4745 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3486    1.2966   -0.0830 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8558    1.1817    0.6909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0473    2.7398   -2.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4077    0.2812   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204   -1.0395   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380    0.0034    0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9089    4.0689    0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7785   -2.1606   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108   -2.2726   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1528   -3.3097   -1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1706    0.8325   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6939    2.1223   -1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8240    2.1684    0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961    1.6500    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9031    2.3178   -2.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3149    3.0710   -2.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3983    3.6221   -1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9658   -0.6409   -0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0596    0.6992   -1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840   -0.9751   -0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7256    5.0614    0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991    4.1892   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683    3.4838    1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7000   -1.2174    0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024   -4.2178   -0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0990   -3.1231   -1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6736   -3.4960   -2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1154   -0.9085   -0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2049   -3.2058   -0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  2  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  1  0  0  0  0
  3 20  1  0  0  0  0
  4 17  1  0  0  0  0
  5 19  2  0  0  0  0
  6 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8 22  2  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 19  1  0  0  0  0
 11 22  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  2  0  0  0  0
 18 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03249

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(COP(O)(O)=O)O[C@@]([H])(N2C=C(C)C(=O)NC2=O)[C@]([H])(OC)[C@]1([H])C

> <INCHI_IDENTIFIER>
InChI=1S/C12H19N2O8P/c1-6-4-14(12(16)13-10(6)15)11-9(20-3)7(2)8(22-11)5-21-23(17,18)19/h4,7-9,11H,5H2,1-3H3,(H,13,15,16)(H2,17,18,19)/t7-,8-,9-,11-/m1/s1

> <INCHI_KEY>
MCXXETKRWYMFCI-TURQNECASA-N

> <FORMULA>
C12H19N2O8P

> <MOLECULAR_WEIGHT>
350.2616

> <EXACT_MASS>
350.087902106

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.906007569758404

> <JCHEM_AVERAGE_POLARIZABILITY>
31.56983409040774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2S,3R,4R,5R)-4-methoxy-3-methyl-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-0.80

> <JCHEM_LOGP>
-0.33051293966666717

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.322537797058494

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2969113074755887

> <JCHEM_PKA_STRONGEST_BASIC>
-3.874573740693522

> <JCHEM_POLAR_SURFACE_AREA>
134.63

> <JCHEM_REFRACTIVITY>
75.86610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$