164628
  -OEChem-10051720093D

 41 42  0     1  0  0  0  0  0999 V2000
   -2.9883    0.9510    0.8472 P   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7073   -1.4057   -0.7601 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452    1.7714    0.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1490    4.2631   -0.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560    1.6905    0.9810 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7780   -0.1289   -0.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7020   -0.3203   -0.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8640    1.9334   -0.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073   -4.1256    0.1296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6397    0.6027    2.1542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7909   -0.4865   -1.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5261   -1.9672    0.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0395   -2.4506   -1.6042 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489   -0.0622    0.1388 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329   -2.1149    0.0613 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3079    3.1753   -0.9558 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4602    2.7396    0.2313 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1515    1.9542   -1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3610    1.3688    0.1467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8427    2.0695   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733   -0.7983    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6966   -0.7170    0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157   -2.1358    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4904   -2.8975    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0614   -2.9089    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129    3.5012   -1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559    3.5650    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932    1.2611   -1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    2.1728   -1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628    1.7938    0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820    1.1953   -0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4536    2.7824   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7137    4.4725   -1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452   -0.2544    0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5196   -2.6082    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0280   -3.6212    1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292   -3.4646   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233   -2.2574    0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2831    2.7244    0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4731   -0.9207   -2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1555   -2.7085    0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1 10  2  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
  4 16  1  0  0  0  0
  4 33  1  0  0  0  0
  5 20  1  0  0  0  0
  6 22  2  0  0  0  0
  8 39  1  0  0  0  0
  9 24  2  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 22  1  0  0  0  0
 15 24  1  0  0  0  0
 15 35  1  0  0  0  0
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 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 20  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
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 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03103

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

> <INCHI_KEY>
UJLXYODCHAELLY-XLPZGREQSA-N

> <FORMULA>
C10H16N2O11P2

> <MOLECULAR_WEIGHT>
402.1884

> <EXACT_MASS>
402.022932388

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.431474705504507

> <JCHEM_AVERAGE_POLARIZABILITY>
32.12109849726626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-1.6644180996666658

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.210405220777684

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7717480097137093

> <JCHEM_PKA_STRONGEST_BASIC>
-3.240344259093678

> <JCHEM_POLAR_SURFACE_AREA>
192.15999999999997

> <JCHEM_REFRACTIVITY>
77.1578

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$