9700
  -OEChem-10051719393D

 36 37  0     1  0  0  0  0  0999 V2000
   -3.5515   -1.5175    0.1599 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    1.3396    1.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9101    4.1569   -0.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7552   -0.1874    0.6247 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6173    1.7470    0.3907 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8378   -2.8022   -0.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475   -2.2163   -0.8977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7267   -0.9241   -0.7790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0197   -2.4002    1.2798 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113    0.5684    0.1973 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127   -0.5224    0.0726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101    2.8736   -0.6948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5699    1.8660    0.2995 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3733    2.3378   -0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701    1.7196    0.3478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2796    0.6993   -0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0112   -0.6708    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0176    0.6816    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792   -1.8209   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1656   -1.7831   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0130   -3.1449   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278    2.9841   -1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2303    2.3332    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710    2.4660    0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3178    1.5771   -1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0916    3.0998   -1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305    0.1640   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354    1.0802   -0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4957    4.7558   -0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658   -0.7086    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7271   -0.4654    0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2746   -3.5632   -1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0768   -3.0684   -0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3288   -3.8501    0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7853   -3.0915   -1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4156   -1.5338   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 29  1  0  0  0  0
  4 16  1  0  0  0  0
  5 18  2  0  0  0  0
  6 20  2  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 24  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01643

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

> <INCHI_KEY>
GYOZYWVXFNDGLU-XLPZGREQSA-N

> <FORMULA>
C10H15N2O8P

> <MOLECULAR_WEIGHT>
322.2085

> <EXACT_MASS>
322.056601978

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.917953926846419

> <JCHEM_AVERAGE_POLARIZABILITY>
27.459022719953495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.37

> <JCHEM_LOGP>
-1.242619620666666

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.258488240760722

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2327578601680882

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2403440461213546

> <JCHEM_POLAR_SURFACE_AREA>
145.63000000000002

> <JCHEM_REFRACTIVITY>
66.2849

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$