449489
  -OEChem-10051719533D

 33 34  0     1  0  0  0  0  0999 V2000
    0.7032   -3.5968   -0.3821 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523   -1.4625    0.1718 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136    1.3705    1.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8594    4.1862   -0.0991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439   -0.1374    0.6296 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452    1.7383    0.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5550   -2.1759   -0.8824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7223   -0.8632   -0.7699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0283   -2.3351    1.2963 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8440   -2.8094   -0.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292    0.5764    0.1975 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7209   -0.5332    0.0781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712    2.9008   -0.7061 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5399    1.9035    0.2936 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4072    2.3509   -0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7987    1.7360    0.3422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2604    0.7398   -0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362    0.6772    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175   -0.6590    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6780   -1.8139   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1662   -1.7933   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881    3.0123   -1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958    2.3804    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3445    1.5865   -1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1323    3.1047   -1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065    2.4810    0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6169    0.1951   -1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1129    1.1258   -0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4396    4.7780   -0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601   -0.6778    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7357   -0.4834    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8014   -3.0502   -1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4169   -1.4683   -1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4 13  1  0  0  0  0
  4 29  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  2  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
 10 21  2  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 18  1  0  0  0  0
 12 21  1  0  0  0  0
 12 31  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 17  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 19 20  2  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02324

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(O)C[C@@]([H])(O[C@]1([H])COP(O)(O)=O)N1C=C(I)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12IN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1

> <INCHI_KEY>
WXFYBFRZROJDLL-RRKCRQDMSA-N

> <FORMULA>
C9H12IN2O8P

> <MOLECULAR_WEIGHT>
434.0784

> <EXACT_MASS>
433.937595302

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.950898109360574

> <JCHEM_AVERAGE_POLARIZABILITY>
30.47516303836573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-0.6524846579999997

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.255827280114809

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2327574604542155

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2403443230510685

> <JCHEM_POLAR_SURFACE_AREA>
145.63

> <JCHEM_REFRACTIVITY>
75.27679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$