439424
  -OEChem-10051720233D

 34 35  0     1  0  0  0  0  0999 V2000
    3.8558    1.5077    0.0438 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4393   -0.9016    1.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884   -3.8249    0.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189   -2.8979   -1.2251 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129    0.3230    0.6174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6475   -1.2334    0.5558 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    2.1914   -1.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9809    0.7014   -0.7922 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3914    2.4499    1.0819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9170    3.2839   -0.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7960    1.0246    0.1066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8507    2.2814   -0.2109 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758   -2.6664   -0.4194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4195   -1.9865   -0.8143 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5249   -1.6162    0.4739 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8003   -1.2674    0.4723 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3668   -0.6098   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149   -0.0393    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1007   -0.1585    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883    1.1639   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2356    2.2746   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854   -2.9824   -1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2311   -1.2821   -1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197   -2.0640    1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3191   -1.9377    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7614   -0.0683   -1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1783   -1.1253   -0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881   -3.5490    1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2278   -2.3881   -1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0217    1.3363   -0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8101    0.9763    0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695    3.1548   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2909    2.9923   -1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    1.1979   -1.1710 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  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
  3 28  1  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5 17  1  0  0  0  0
  6 19  2  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
 10 21  2  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  0  0  0  0
 11 31  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 32  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 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  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 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03829

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)C1=CNC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1

> <INCHI_KEY>
MOBMOJGXNHLLIR-GBNDHIKLSA-N

> <FORMULA>
C9H13N2O9P

> <MOLECULAR_WEIGHT>
324.1813

> <EXACT_MASS>
324.035866536

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9388699979034405

> <JCHEM_AVERAGE_POLARIZABILITY>
26.315367273298467

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-3.2237138943333337

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.253241023189858

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2291145458274324

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6489408851340364

> <JCHEM_POLAR_SURFACE_AREA>
174.64999999999998

> <JCHEM_REFRACTIVITY>
63.3139

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$