18068
  -OEChem-10051720173D

 60 62  0     1  0  0  0  0  0999 V2000
   -2.0310    1.9383   -1.9323 P   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1620    3.2829    0.5364 P   0  0  2  0  0  0  0  0  0  0  0  0
    3.0287    0.8833    1.6173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892   -0.4134    0.8185 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616    3.1260   -0.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8005    1.1593   -1.8737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6955    0.6933   -1.1506 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309    3.2899    1.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7736   -3.4742   -1.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8173   -3.1539    1.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994   -1.5425   -2.6696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575    2.5513   -0.8904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3844    0.5680    3.2173 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9849   -1.7644   -0.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0995    1.2581   -3.0667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174    4.8253    0.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0178    2.9393   -2.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2263    2.6754    1.4029 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553   -4.8976    0.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0837   -1.0591    0.3179 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3751   -3.3230   -0.3450 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8704    2.5212   -0.0867 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9634    1.1564   -0.7356 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4408    2.1716    1.3316 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5172    0.3068    0.3952 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5644   -2.1603   -0.8398 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6904   -2.1637    0.6863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1755   -1.6741   -1.2539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3042   -0.7919    1.2546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8594   -0.3252   -0.6030 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9312    2.0500    1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2965   -0.7759    2.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8952   -2.0221   -0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673   -1.4337    0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3849   -2.6778    0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1704   -3.7434    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2100    3.2080   -0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638    0.8240   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317    2.8935    2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6131    0.3428    0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3322   -1.5173   -1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7079   -2.4422    0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -2.4212   -0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0125   -0.0336    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132   -0.0767   -0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724    1.7911    2.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5233    1.2637    0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1617   -1.3120    3.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760   -1.2089    3.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582    3.9822    0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757    0.2407   -2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2786   -0.6720    1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6544   -3.7642   -1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9041   -2.8305    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2073   -1.2223   -2.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9415   -4.0315   -0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4340   -2.9338    1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3802    0.5543    4.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6984    1.8289   -3.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716    5.2701   -0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 53  1  0  0  0  0
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 35 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03501

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@H]1O[C@H](O[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8+,9-,10+,11-,12-,13-,14-/m1/s1

> <INCHI_KEY>
HSCJRCZFDFQWRP-ABVWGUQPSA-N

> <FORMULA>
C15H24N2O17P2

> <MOLECULAR_WEIGHT>
566.3018

> <EXACT_MASS>
566.055020376

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0019079837964497

> <JCHEM_AVERAGE_POLARIZABILITY>
45.93417510701809

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[hydroxy({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-4.996608078666667

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.176325128018932

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7326003066859688

> <JCHEM_PKA_STRONGEST_BASIC>
-3.64840938010819

> <JCHEM_POLAR_SURFACE_AREA>
291.53999999999996

> <JCHEM_REFRACTIVITY>
106.45579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$