101544
  -OEChem-11251923443D

 35 36  0     1  0  0  0  0  0999 V2000
   -2.8923    1.7342   -0.5792 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0215   -1.8929    0.9885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6041    1.2190    0.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959   -0.9529    1.3992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307   -4.1609   -0.6618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    1.9165   -2.0820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0771    3.2559   -0.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3287    1.9341    1.6635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1134    0.8704   -0.4558 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3339   -0.0330    0.4567 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    1.5340    0.3953 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491    1.1191   -0.9078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -0.0567   -0.0346 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0827   -1.1638    0.1808 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0423   -0.4579    0.9159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1871   -2.3811    0.3662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8066   -3.0539   -0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0264   -0.8452   -0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179    1.1881    0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287   -0.5298   -0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8078    0.7566   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7238   -0.0646   -1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8087   -1.2819   -0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1278   -0.0604    1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6202   -3.1177    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2800   -2.3842   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7035   -3.4253   -1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1681   -0.9664    2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781   -1.7740   -0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2490   -4.5808   -1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7753   -1.1592   -1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9480    2.1542   -2.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8612    3.7652   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5703    0.5373   -1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4826    1.9883   -0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  5 17  1  0  0  0  0
  5 30  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 19  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 21  2  0  0  0  0
 12 21  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03765

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

> <INCHI_KEY>
YQUAKORMLHPSLZ-XVFCMESISA-N

> <FORMULA>
C9H14N3O8P

> <MOLECULAR_WEIGHT>
323.1965

> <EXACT_MASS>
323.051850951

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
27.073265527813078

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4R,5R)-2-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.98

> <JCHEM_LOGP>
-2.8823518510988047

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.770032665943559

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6500576613724534

> <JCHEM_PKA_STRONGEST_BASIC>
4.184749425242318

> <JCHEM_POLAR_SURFACE_AREA>
175.14

> <JCHEM_REFRACTIVITY>
65.4177

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-3H-pyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$